diff --git a/.github/workflows/lammps-gui-flatpak.yml b/.github/workflows/lammps-gui-flatpak.yml index acf3e94d754..8fe50f170ba 100644 --- a/.github/workflows/lammps-gui-flatpak.yml +++ b/.github/workflows/lammps-gui-flatpak.yml @@ -42,11 +42,11 @@ jobs: - name: Build flatpak run: | mkdir flatpack-state - sed -i -e 's/branch:.*/branch: develop/' tools/lammps-gui/org.lammps.lammps-gui.yml + sed -i -e 's/branch:.*/branch: develop/' cmake/packaging/org.lammps.lammps-gui.yml flatpak-builder --force-clean --verbose --repo=flatpak-repo \ --install-deps-from=flathub --state-dir=flatpak-state \ --user --ccache --default-branch=${{ github.ref_name }} \ - flatpak-build tools/lammps-gui/org.lammps.lammps-gui.yml + flatpak-build cmake/packaging/org.lammps.lammps-gui.yml flatpak build-bundle --runtime-repo=https://flathub.org/repo/flathub.flatpakrepo \ --verbose flatpak-repo LAMMPS-Linux-x86_64-GUI.flatpak \ org.lammps.lammps-gui ${{ github.ref_name }} diff --git a/SECURITY.md b/SECURITY.md index 1664dde169c..a5b41952301 100644 --- a/SECURITY.md +++ b/SECURITY.md @@ -50,3 +50,23 @@ and then merged to `stable` and published as "updates". For a new stable release the `stable` branch is updated to the corresponding state of the `release` branch and a new stable tag is applied in addition to the release tag. + +# Integrity of Downloaded Archives + +For *all* files that can be downloaded from the "lammps.org" web server +we provide SHA-256 checksum data in files named SHA256SUM. These +checksums can be used to validate the integrity of the downloaded +archives. Please note that we also use symbolic links to point to +the latest or stable releases and the checksums for those files + *will* change (and so their checksums) because the symbolic links +will be updated for new releases. + +# Immutable GitHub Releases + +Starting with LAMMPS version 10 Sep 2025 the LAMMPS releases published +on GitHub are configured as `immutable`. This means that after the +release is published the release tag cannot be changed or any of the +uploaded assets, i.e. the source tarball, the static Linux executable +tarball and the pre-compiled packages of LAMMPS with LAMMPS-GUI included. +GitHub will generate a release attestation JSON file which can be +used to verify the integrity of the files provided with the release. diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 0e0a6446a26..c721487ea65 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -2,7 +2,7 @@ ######################################## # CMake build system # This file is part of LAMMPS -cmake_minimum_required(VERSION 3.16) +cmake_minimum_required(VERSION 3.20) ######################################## # initialize version variables with project command if(POLICY CMP0048) @@ -140,25 +140,26 @@ if((PKG_KOKKOS) AND (Kokkos_ENABLE_CUDA) AND (LAMMPS_CXX_COMPILER_NAME STREQUAL set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Xcudafe --diag_suppress=unrecognized_pragma,--diag_suppress=128,--diag_suppress=186") endif() -# we *require* C++11 without extensions but prefer C++17. -# Kokkos requires at least C++17 (currently) +# We *require* C++17 without extensions +# Kokkos also requires at least C++17 (currently) if(NOT CMAKE_CXX_STANDARD) - if(cxx_std_17 IN_LIST CMAKE_CXX_COMPILE_FEATURES) +# uncomment in case we plan to switch to C++20 as minimum standard +# if(cxx_std_20 IN_LIST CMAKE_CXX_COMPILE_FEATURES) +# set(CMAKE_CXX_STANDARD 20) +# else() set(CMAKE_CXX_STANDARD 17) - else() - set(CMAKE_CXX_STANDARD 11) - endif() +# endif() endif() -if(CMAKE_CXX_STANDARD LESS 11) - message(FATAL_ERROR "C++ standard must be set to at least 11") +if(CMAKE_CXX_STANDARD LESS 17) + message(FATAL_ERROR "C++ standard must be set to at least 17") endif() if(PKG_KOKKOS AND (CMAKE_CXX_STANDARD LESS 17)) set(CMAKE_CXX_STANDARD 17) endif() -# turn off C++17 check in lmptype.h -if(LAMMPS_CXX11) - add_compile_definitions(LAMMPS_CXX11) -endif() +# turn off C++20 check in lmptype.h +#if(LAMMPS_CXX17) +# add_compile_definitions(LAMMPS_CXX17) +#endif() set(CMAKE_CXX_STANDARD_REQUIRED ON) set(CMAKE_CXX_EXTENSIONS OFF CACHE BOOL "Use compiler extensions") # ugly hacks for MSVC which by default always reports an old C++ standard in the __cplusplus macro @@ -178,15 +179,9 @@ endif() # warn about potentially problematic GCC compiler versions if(CMAKE_CXX_COMPILER_ID STREQUAL "GNU") if (CMAKE_CXX_STANDARD GREATER_EQUAL 17) - if (CMAKE_CXX_COMPILER_VERSION VERSION_LESS 9.0) - message(WARNING "Using ${CMAKE_CXX_COMPILER_ID} compiler version ${CMAKE_CXX_COMPILER_VERSION} " - "with C++17 is not recommended. Please use ${CMAKE_CXX_COMPILER_ID} compiler version 9.x or later") - endif() - endif() - if (CMAKE_CXX_STANDARD GREATER_EQUAL 11) - if (CMAKE_CXX_COMPILER_VERSION VERSION_LESS 5.0) - message(WARNING "Using ${CMAKE_CXX_COMPILER_ID} compiler version ${CMAKE_CXX_COMPILER_VERSION} " - "with C++11 is not recommended. Please use ${CMAKE_CXX_COMPILER_ID} compiler version 5.x or later") + if (CMAKE_CXX_COMPILER_VERSION VERSION_LESS 9.3) + message(WARNING "Using the GNU compilers version ${CMAKE_CXX_COMPILER_VERSION} with C++17 " + "or later is not recommended. Please use the GNU compilers version 9.3 or later") endif() endif() endif() @@ -242,6 +237,13 @@ file(GLOB MAIN_SOURCES CONFIGURE_DEPENDS ${LAMMPS_SOURCE_DIR}/main.cpp) list(REMOVE_ITEM ALL_SOURCES ${MAIN_SOURCES}) add_library(lammps ${ALL_SOURCES}) +# add extra libraries for std::filesystem with older compilers +if(CMAKE_CXX_COMPILER_ID STREQUAL "GNU" AND CMAKE_CXX_COMPILER_VERSION VERSION_LESS 9.1) + target_link_libraries(lammps PRIVATE stdc++fs) +elseif(CMAKE_CXX_COMPILER_ID STREQUAL "Clang" AND CMAKE_CXX_COMPILER_VERSION VERSION_LESS 9.0) + target_link_libraries(lammps PRIVATE c++fs) +endif() + # tell CMake to export all symbols to a .dll on Windows with MinGW cross-compilers if(BUILD_SHARED_LIBS AND (CMAKE_SYSTEM_NAME STREQUAL "Windows") AND CMAKE_CROSSCOMPILING) set_target_properties(lammps PROPERTIES LINK_FLAGS "-Wl,--export-all-symbols") @@ -263,8 +265,6 @@ set(STANDARD_PACKAGES AMOEBA APIP ASPHERE - ATC - AWPMD BOCS BODY BPM @@ -325,7 +325,6 @@ set(STANDARD_PACKAGES PHONON PLUGIN PLUMED - POEMS PTM PYTHON QEQ @@ -438,7 +437,6 @@ endif() # "hard" dependencies between packages resulting # in an error instead of skipping over files pkg_depends(ML-IAP ML-SNAP) -pkg_depends(ATC MANYBODY) pkg_depends(LATBOLTZ MPI) pkg_depends(SCAFACOS MPI) pkg_depends(AMOEBA KSPACE) @@ -516,7 +514,7 @@ if((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") AND (CMAKE_CXX_STANDARD GREATER_EQUA PROPERTIES COMPILE_OPTIONS "-std=c++14") endif() -if(PKG_ATC OR PKG_AWPMD OR PKG_ML-QUIP OR PKG_ML-POD OR PKG_ELECTRODE OR PKG_RHEO OR BUILD_TOOLS) +if(PKG_ML-QUIP OR PKG_ML-POD OR PKG_ELECTRODE OR PKG_RHEO OR BUILD_TOOLS) if (NOT USE_INTERNAL_LINALG) find_package(LAPACK) find_package(BLAS) @@ -677,7 +675,7 @@ endforeach() ############################################## # add lib sources of (simple) enabled packages ############################################ -foreach(PKG_LIB POEMS ATC AWPMD H5MD) +foreach(PKG_LIB H5MD) if(PKG_${PKG_LIB}) string(TOLOWER "${PKG_LIB}" PKG_LIB) file(GLOB_RECURSE ${PKG_LIB}_SOURCES CONFIGURE_DEPENDS @@ -685,9 +683,7 @@ foreach(PKG_LIB POEMS ATC AWPMD H5MD) add_library(${PKG_LIB} STATIC ${${PKG_LIB}_SOURCES}) set_target_properties(${PKG_LIB} PROPERTIES OUTPUT_NAME lammps_${PKG_LIB}${LAMMPS_MACHINE}) target_link_libraries(lammps PRIVATE ${PKG_LIB}) - if(PKG_LIB STREQUAL "awpmd") - target_include_directories(awpmd PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include) - elseif(PKG_LIB STREQUAL "h5md") + if(PKG_LIB STREQUAL "h5md") target_include_directories(h5md PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/h5md/include ${HDF5_INCLUDE_DIRS}) else() target_include_directories(${PKG_LIB} PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/${PKG_LIB}) @@ -699,23 +695,6 @@ if(PKG_ELECTRODE OR PKG_ML-POD) target_link_libraries(lammps PRIVATE ${LAPACK_LIBRARIES}) endif() -if(PKG_AWPMD) - target_link_libraries(awpmd PRIVATE ${LAPACK_LIBRARIES}) -endif() - -if(PKG_ATC) - if(LAMMPS_SIZES STREQUAL "BIGBIG") - message(FATAL_ERROR "The ATC Package is not compatible with -DLAMMPS_BIGBIG") - endif() - if(BUILD_MPI) - target_link_libraries(atc PRIVATE ${LAPACK_LIBRARIES} MPI::MPI_CXX) - else() - target_link_libraries(atc PRIVATE ${LAPACK_LIBRARIES} mpi_stubs) - endif() - target_include_directories(atc PRIVATE ${LAMMPS_SOURCE_DIR}) - target_compile_definitions(atc PRIVATE -DLAMMPS_${LAMMPS_SIZES}) -endif() - if(PKG_H5MD) include(Packages/H5MD) endif() diff --git a/cmake/Modules/LAMMPSInterfacePlugin.cmake b/cmake/Modules/LAMMPSInterfacePlugin.cmake index a449f5b3dde..418396fa4dc 100644 --- a/cmake/Modules/LAMMPSInterfacePlugin.cmake +++ b/cmake/Modules/LAMMPSInterfacePlugin.cmake @@ -34,26 +34,26 @@ if(MSVC) add_compile_definitions(_CRT_SECURE_NO_WARNINGS) endif() +# We *require* C++17 without extensions +# Kokkos also requires at least C++17 (currently) if(NOT CMAKE_CXX_STANDARD) - if(cxx_std_17 IN_LIST CMAKE_CXX_COMPILE_FEATURES) +# uncomment in case we plan to switch to C++20 as minimum standard +# if(cxx_std_20 IN_LIST CMAKE_CXX_COMPILE_FEATURES) +# set(CMAKE_CXX_STANDARD 20) +# else() set(CMAKE_CXX_STANDARD 17) - else() - set(CMAKE_CXX_STANDARD 11) - endif() -endif() -if(CMAKE_CXX_STANDARD LESS 11) - message(FATAL_ERROR "C++ standard must be set to at least 11") +# endif() endif() if(CMAKE_CXX_STANDARD LESS 17) - message(WARNING "Selecting C++17 standard is preferred over C++${CMAKE_CXX_STANDARD}") + message(FATAL_ERROR "C++ standard must be set to at least 17") endif() if(PKG_KOKKOS AND (CMAKE_CXX_STANDARD LESS 17)) set(CMAKE_CXX_STANDARD 17) endif() -# turn off C++17 check in lmptype.h -if(LAMMPS_CXX11) - add_compile_definitions(LAMMPS_CXX11) -endif() +# turn off C++20 check in lmptype.h +#if(LAMMPS_CXX17) +# add_compile_definitions(LAMMPS_CXX17) +#endif() set(CMAKE_CXX_STANDARD_REQUIRED ON) # Need -restrict with Intel compilers diff --git a/cmake/Modules/OpenCLUtils.cmake b/cmake/Modules/OpenCLUtils.cmake index eb17da0b3d3..352c8c50b08 100644 --- a/cmake/Modules/OpenCLUtils.cmake +++ b/cmake/Modules/OpenCLUtils.cmake @@ -3,6 +3,8 @@ function(WriteOpenCLHeader varname outfile files) separate_arguments(files) foreach(filename ${files}) + # In case ${filename} would have blanks, CMake will have replaced them with ';'. Revert: + string(REPLACE ";" " " filename "${filename}") file(READ ${filename} content) string(REGEX REPLACE "\\s*//[^\n]*\n" "\n" content "${content}") string(REGEX REPLACE "\\\\" "\\\\\\\\" content "${content}") diff --git a/cmake/Modules/Packages/INTEL.cmake b/cmake/Modules/Packages/INTEL.cmake index 6fb1c57e8ac..467c1831079 100644 --- a/cmake/Modules/Packages/INTEL.cmake +++ b/cmake/Modules/Packages/INTEL.cmake @@ -13,11 +13,11 @@ string(TOUPPER ${INTEL_ARCH} INTEL_ARCH) find_package(Threads QUIET) if(Threads_FOUND) - set(INTEL_LRT_MODE "threads" CACHE STRING "Long-range threads mode (none, threads, or c++11)") + set(INTEL_LRT_MODE "threads" CACHE STRING "Long-range threads mode (none, threads, or c++17)") else() - set(INTEL_LRT_MODE "none" CACHE STRING "Long-range threads mode (none, threads, or c++11)") + set(INTEL_LRT_MODE "none" CACHE STRING "Long-range threads mode (none, threads, or c++17)") endif() -set(INTEL_LRT_VALUES none threads c++11) +set(INTEL_LRT_VALUES none threads c++17) set_property(CACHE INTEL_LRT_MODE PROPERTY STRINGS ${INTEL_LRT_VALUES}) validate_option(INTEL_LRT_MODE INTEL_LRT_VALUES) string(TOUPPER ${INTEL_LRT_MODE} INTEL_LRT_MODE) @@ -29,9 +29,9 @@ if(INTEL_LRT_MODE STREQUAL "THREADS") message(FATAL_ERROR "Must have working threads library for Long-range thread support") endif() endif() -if(INTEL_LRT_MODE STREQUAL "C++11") +if(INTEL_LRT_MODE STREQUAL "C++17") if(Threads_FOUND) - target_compile_definitions(lammps PRIVATE -DLMP_INTEL_USELRT -DLMP_INTEL_LRT11) + target_compile_definitions(lammps PRIVATE -DLMP_INTEL_USELRT -DLMP_INTEL_LRT17) target_link_libraries(lammps PRIVATE Threads::Threads) else() message(FATAL_ERROR "Must have working threads library for Long-range thread support") diff --git a/cmake/Modules/Packages/VORONOI.cmake b/cmake/Modules/Packages/VORONOI.cmake index cbc350340f4..3a03a1b8262 100644 --- a/cmake/Modules/Packages/VORONOI.cmake +++ b/cmake/Modules/Packages/VORONOI.cmake @@ -34,7 +34,7 @@ if(DOWNLOAD_VORO) ExternalProject_Add(voro_build URL ${VORO_URL} URL_MD5 ${VORO_MD5} - PATCH_COMMAND patch -b -p0 < ${LAMMPS_LIB_SOURCE_DIR}/voronoi/voro-make.patch + PATCH_COMMAND patch -b -p0 < ${LAMMPS_DIR}/cmake/patches/voro-make.patch CONFIGURE_COMMAND "" BUILD_COMMAND make ${VORO_BUILD_OPTIONS} BUILD_IN_SOURCE 1 diff --git a/cmake/Modules/Tools.cmake b/cmake/Modules/Tools.cmake index 0d9f3fa2462..4dfa09c6f5b 100644 --- a/cmake/Modules/Tools.cmake +++ b/cmake/Modules/Tools.cmake @@ -43,15 +43,14 @@ endif() if(BUILD_LAMMPS_GUI) include(ExternalProject) - option(LAMMPS_GUI_USE_PLUGIN "Load LAMMPS library dynamically at runtime" OFF) - option(LAMMPS_GUI_BUILD_DOCS "Build LAMMPS-GUI HTML documentation" OFF) + # When building LAMMPS-GUI with LAMMPS we don't support plugin mode and don't include docs. ExternalProject_Add(lammps-gui_build GIT_REPOSITORY https://github.com/akohlmey/lammps-gui.git - GIT_TAG develop + GIT_TAG main GIT_SHALLOW TRUE GIT_PROGRESS TRUE - CMAKE_ARGS -D BUILD_DOC=${LAMMPS_GUI_BUILD_DOCS} - -D LAMMPS_GUI_USE_PLUGIN=${LAMMPS_GUI_USE_PLUGIN} + CMAKE_ARGS -D BUILD_DOC=OFF + -D LAMMPS_GUI_USE_PLUGIN=OFF -D LAMMPS_SOURCE_DIR=${LAMMPS_SOURCE_DIR} -D LAMMPS_LIBRARY=$ -D CMAKE_C_COMPILER=${CMAKE_C_COMPILER} @@ -69,56 +68,55 @@ if(BUILD_LAMMPS_GUI) ) # packaging support for LAMMPS-GUI when compiled with LAMMPS - if (NOT LAMMPS_GUI_USE_PLUGIN) - option(BUILD_WHAM "Download and compile WHAM executable from Grossfield Lab" YES) - if(BUILD_WHAM) - set(WHAM_URL "http://membrane.urmc.rochester.edu/sites/default/files/wham/wham-release-2.1.0.tgz" CACHE STRING "URL for WHAM tarball") - set(WHAM_MD5 "4ed6e24254925ec124f44bb381c3b87f" CACHE STRING "MD5 checksum of WHAM tarball") - mark_as_advanced(WHAM_URL) - mark_as_advanced(WHAM_MD5) + option(BUILD_WHAM "Download and compile WHAM executable from Grossfield Lab" YES) + if(BUILD_WHAM) + set(WHAM_URL "http://membrane.urmc.rochester.edu/sites/default/files/wham/wham-release-2.1.0.tgz" CACHE STRING "URL for WHAM tarball") + set(WHAM_MD5 "4ed6e24254925ec124f44bb381c3b87f" CACHE STRING "MD5 checksum of WHAM tarball") + mark_as_advanced(WHAM_URL) + mark_as_advanced(WHAM_MD5) - get_filename_component(archive ${WHAM_URL} NAME) - file(MAKE_DIRECTORY ${CMAKE_BINARY_DIR}/_deps/src) - if(EXISTS ${CMAKE_BINARY_DIR}/_deps/${archive}) - file(MD5 ${CMAKE_BINARY_DIR}/_deps/${archive} DL_MD5) - endif() - if(NOT "${DL_MD5}" STREQUAL "${WHAM_MD5}") - message(STATUS "Downloading ${WHAM_URL}") - file(DOWNLOAD ${WHAM_URL} ${CMAKE_BINARY_DIR}/_deps/${archive} STATUS DL_STATUS SHOW_PROGRESS) - file(MD5 ${CMAKE_BINARY_DIR}/_deps/${archive} DL_MD5) - if((NOT DL_STATUS EQUAL 0) OR (NOT "${DL_MD5}" STREQUAL "${WHAM_MD5}")) - message(ERROR "Download of WHAM sources from ${WHAM_URL} failed") - endif() - else() - message(STATUS "Using already downloaded archive ${CMAKE_BINARY_DIR}/_deps/${archive}") + get_filename_component(archive ${WHAM_URL} NAME) + file(MAKE_DIRECTORY ${CMAKE_BINARY_DIR}/_deps/src) + if(EXISTS ${CMAKE_BINARY_DIR}/_deps/${archive}) + file(MD5 ${CMAKE_BINARY_DIR}/_deps/${archive} DL_MD5) + endif() + if(NOT "${DL_MD5}" STREQUAL "${WHAM_MD5}") + message(STATUS "Downloading ${WHAM_URL}") + file(DOWNLOAD ${WHAM_URL} ${CMAKE_BINARY_DIR}/_deps/${archive} STATUS DL_STATUS SHOW_PROGRESS) + file(MD5 ${CMAKE_BINARY_DIR}/_deps/${archive} DL_MD5) + if((NOT DL_STATUS EQUAL 0) OR (NOT "${DL_MD5}" STREQUAL "${WHAM_MD5}")) + message(ERROR "Download of WHAM sources from ${WHAM_URL} failed") endif() - message(STATUS "Unpacking and configuring ${archive}") + else() + message(STATUS "Using already downloaded archive ${CMAKE_BINARY_DIR}/_deps/${archive}") + endif() + message(STATUS "Unpacking and configuring ${archive}") - execute_process(COMMAND ${CMAKE_COMMAND} -E tar xf ${CMAKE_BINARY_DIR}/_deps/${archive} - WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/_deps/src) - find_package(Patch) - if(PATCH_FOUND) - message(STATUS "Apply patch to customize WHAM using ${Patch_EXECUTABLE}") - execute_process( - COMMAND ${Patch_EXECUTABLE} -p1 -i ${CMAKE_SOURCE_DIR}/cmake/packaging/update-wham-2.1.0.patch - WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/_deps/src/wham/ - ) - endif() - file(REMOVE_RECURSE ${CMAKE_BINARY_DIR}/_deps/wham-src) - file(RENAME "${CMAKE_BINARY_DIR}/_deps/src/wham" ${CMAKE_BINARY_DIR}/_deps/wham-src) - file(COPY packaging/CMakeLists.wham DESTINATION ${CMAKE_BINARY_DIR}/_deps/wham-src/) - file(RENAME "${CMAKE_BINARY_DIR}/_deps/wham-src/CMakeLists.wham" - "${CMAKE_BINARY_DIR}/_deps/wham-src/CMakeLists.txt") - add_subdirectory("${CMAKE_BINARY_DIR}/_deps/wham-src" "${CMAKE_BINARY_DIR}/_deps/wham-build") - set(WHAM_EXE wham wham-2d) + execute_process(COMMAND ${CMAKE_COMMAND} -E tar xf ${CMAKE_BINARY_DIR}/_deps/${archive} + WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/_deps/src) + find_package(Patch) + if(PATCH_FOUND) + message(STATUS "Apply patch to customize WHAM using ${Patch_EXECUTABLE}") + execute_process( + COMMAND ${Patch_EXECUTABLE} -p1 -i ${CMAKE_SOURCE_DIR}/cmake/packaging/update-wham-2.1.0.patch + WORKING_DIRECTORY ${CMAKE_BINARY_DIR}/_deps/src/wham/ + ) endif() + file(REMOVE_RECURSE ${CMAKE_BINARY_DIR}/_deps/wham-src) + file(RENAME "${CMAKE_BINARY_DIR}/_deps/src/wham" ${CMAKE_BINARY_DIR}/_deps/wham-src) + file(COPY packaging/CMakeLists.wham DESTINATION ${CMAKE_BINARY_DIR}/_deps/wham-src/) + file(RENAME "${CMAKE_BINARY_DIR}/_deps/wham-src/CMakeLists.wham" + "${CMAKE_BINARY_DIR}/_deps/wham-src/CMakeLists.txt") + add_subdirectory("${CMAKE_BINARY_DIR}/_deps/wham-src" "${CMAKE_BINARY_DIR}/_deps/wham-build") + set(WHAM_EXE wham wham-2d) + endif() - # build LAMMPS-GUI and LAMMPS as flatpak, if tools are installed - find_program(FLATPAK_COMMAND flatpak DOC "Path to flatpak command") - find_program(FLATPAK_BUILDER flatpak-builder DOC "Path to flatpak-builder command") - if(FLATPAK_COMMAND AND FLATPAK_BUILDER) - file(STRINGS ${LAMMPS_DIR}/src/version.h line REGEX LAMMPS_VERSION) - string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z][A-Za-z][A-Za-z])[A-Za-z]* ([0-9]+)\"" + # build LAMMPS-GUI and LAMMPS as flatpak, if tools are installed + find_program(FLATPAK_COMMAND flatpak DOC "Path to flatpak command") + find_program(FLATPAK_BUILDER flatpak-builder DOC "Path to flatpak-builder command") + if(FLATPAK_COMMAND AND FLATPAK_BUILDER) + file(STRINGS ${LAMMPS_DIR}/src/version.h line REGEX LAMMPS_VERSION) + string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z][A-Za-z][A-Za-z])[A-Za-z]* ([0-9]+)\"" "\\1\\2\\3" LAMMPS_RELEASE "${line}") set(FLATPAK_BUNDLE "LAMMPS-Linux-x86_64-GUI-${LAMMPS_RELEASE}.flatpak") add_custom_target(flatpak @@ -126,11 +124,11 @@ if(BUILD_LAMMPS_GUI) COMMAND ${FLATPAK_BUILDER} --force-clean --verbose --repo=${CMAKE_CURRENT_BINARY_DIR}/flatpak-repo --install-deps-from=flathub --state-dir=${CMAKE_CURRENT_BINARY_DIR} --user --ccache --default-branch=${LAMMPS_RELEASE} - flatpak-build ${LAMMPS_DIR}/tools/lammps-gui/org.lammps.lammps-gui.yml + flatpak-build ${LAMMPS_DIR}/cmake/packaging/org.lammps.lammps-gui.yml COMMAND ${FLATPAK_COMMAND} build-bundle --runtime-repo=https://flathub.org/repo/flathub.flatpakrepo --verbose ${CMAKE_CURRENT_BINARY_DIR}/flatpak-repo ${FLATPAK_BUNDLE} org.lammps.lammps-gui ${LAMMPS_RELEASE} - COMMENT "Create Flatpak bundle file of LAMMPS-GUI and LAMMPS" + COMMENT "Create Flatpak bundle file of LAMMPS and LAMMPS-GUI" BYPRODUCT ${FLATPAK_BUNDLE} WORKING_DIRECTORY ${CMAKE_BINARY_DIR} ) @@ -208,7 +206,7 @@ if(BUILD_LAMMPS_GUI) file(STRINGS ${LAMMPS_DIR}/src/version.h line REGEX LAMMPS_VERSION) string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z][A-Za-z][A-Za-z])[A-Za-z]* ([0-9]+)\"" "\\1\\2\\3" LAMMPS_RELEASE "${line}") - install(FILES $ TYPE BIN) + # install(FILES $ TYPE BIN) if(BUILD_SHARED_LIBS) install(FILES $ TYPE BIN) endif() @@ -238,16 +236,18 @@ if(BUILD_LAMMPS_GUI) file(STRINGS ${LAMMPS_DIR}/src/version.h line REGEX LAMMPS_VERSION) string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z][A-Za-z][A-Za-z])[A-Za-z]* ([0-9]+)\"" "\\1\\2\\3" LAMMPS_RELEASE "${line}") - set(LAMMPS_GUI_RESOURCE ${CMAKE_BINARY_DIR}/lammps-gui_build-prefix/src/lammps-gui_build/resources/) - install(FILES ${LAMMPS_GUI_RESOURCE}/lammps-gui.desktop DESTINATION ${CMAKE_INSTALL_DATADIR}/applications/) - install(FILES ${LAMMPS_GUI_RESOURCE}/lammps-gui.appdata.xml DESTINATION ${CMAKE_INSTALL_DATADIR}/appdata/) - install(FILES ${LAMMPS_GUI_RESOURCE}/lammps-input.xml DESTINATION ${CMAKE_INSTALL_DATADIR}/mime/packages/) - install(FILES ${LAMMPS_GUI_RESOURCE}/lammps-input.xml DESTINATION ${CMAKE_INSTALL_DATADIR}/mime/text/x-application-lammps.xml) - install(DIRECTORY ${LAMMPS_GUI_RESOURCE}/icons/hicolor DESTINATION ${CMAKE_INSTALL_DATADIR}/icons/) + set(LAMMPS_GUI_PACKAGING ${CMAKE_BINARY_DIR}/lammps-gui_build-prefix/src/lammps-gui_build/packaging/) + set(LAMMPS_GUI_RESOURCES ${CMAKE_BINARY_DIR}/lammps-gui_build-prefix/src/lammps-gui_build/resources/) + install(PROGRAMS ${CMAKE_BINARY_DIR}/lammps-gui_build-prefix/bin/lammps-gui DESTINATION ${CMAKE_INSTALL_BINDIR}) + install(FILES ${LAMMPS_GUI_PACKAGING}/lammps-gui.desktop DESTINATION ${CMAKE_INSTALL_DATADIR}/applications/) + install(FILES ${LAMMPS_GUI_PACKAGING}/lammps-gui.appdata.xml DESTINATION ${CMAKE_INSTALL_DATADIR}/appdata/) + install(FILES ${LAMMPS_GUI_PACKAGING}/lammps-input.xml DESTINATION ${CMAKE_INSTALL_DATADIR}/mime/packages/) + install(FILES ${LAMMPS_GUI_PACKAGING}/lammps-input.xml DESTINATION ${CMAKE_INSTALL_DATADIR}/mime/text/x-application-lammps.xml) + install(DIRECTORY ${LAMMPS_GUI_RESOURCES}/icons/hicolor DESTINATION ${CMAKE_INSTALL_DATADIR}/icons/) install(CODE [[ file(GET_RUNTIME_DEPENDENCIES LIBRARIES $ - EXECUTABLES $ + EXECUTABLES $ ${CMAKE_BINARY_DIR}/lammps-gui_build-prefix/bin/lammps-gui RESOLVED_DEPENDENCIES_VAR _r_deps UNRESOLVED_DEPENDENCIES_VAR _u_deps ) @@ -274,4 +274,3 @@ if(BUILD_LAMMPS_GUI) ) endif() endif() -endif() diff --git a/cmake/packaging/lammps-gui.desktop b/cmake/packaging/lammps-gui.desktop new file mode 100644 index 00000000000..f90a70909d1 --- /dev/null +++ b/cmake/packaging/lammps-gui.desktop @@ -0,0 +1,11 @@ +[Desktop Entry] +Version=1.0 +Type=Application +Categories=Education;Science +MimeType=text/x-application-lammps +Exec=lammps-gui %f +Name=LAMMPS-GUI +Terminal=false +GenericName=LAMMPS MD Simulator GUI +Keywords=MD Simulation;LAMMPS;Molecular Dynamics;N-Body +Icon=lammps diff --git a/cmake/packaging/lammps-input.xml b/cmake/packaging/lammps-input.xml new file mode 100644 index 00000000000..20e1646316d --- /dev/null +++ b/cmake/packaging/lammps-input.xml @@ -0,0 +1,8 @@ + + + + LAMMPS input file + + + + diff --git a/tools/lammps-gui/org.lammps.lammps-gui.yml b/cmake/packaging/org.lammps.lammps-gui.yml similarity index 97% rename from tools/lammps-gui/org.lammps.lammps-gui.yml rename to cmake/packaging/org.lammps.lammps-gui.yml index f133880431f..01aedc416b7 100644 --- a/tools/lammps-gui/org.lammps.lammps-gui.yml +++ b/cmake/packaging/org.lammps.lammps-gui.yml @@ -5,7 +5,6 @@ sdk: org.kde.Sdk command: lammps-gui finish-args: - --share=ipc - - --device=dri - --socket=fallback-x11 - --socket=wayland - --filesystem=host @@ -13,7 +12,7 @@ finish-args: build-options: build-args: - --share=network -rename-icon: lammps +rename-icon: lammps-gui rename-desktop-file: lammps-gui.desktop rename-appdata-file: lammps-gui.appdata.xml rename-mime-file: lammps-input.xml @@ -23,8 +22,16 @@ modules: builddir: true subdir: cmake config-opts: + - -D BUILD_LAMMPS_GUI=yes + - -D BUILD_WHAM=yes + - -D BUILD_SHARED_LIBS=yes + - -D BUILD_TOOLS=yes + - -D CMAKE_BUILD_TYPE=Release + - -D CMAKE_CXX_COMPILER=g++ + - -D CMAKE_C_COMPILER=gcc + - -D CMAKE_Fortran_COMPILER=gfortran + - -D DOWNLOAD_POTENTIALS=no - -D PKG_AMOEBA=yes - - -D PKG_APIP=yes - -D PKG_ASPHERE=yes - -D PKG_AWPMD=yes - -D PKG_BOCS=yes @@ -101,15 +108,6 @@ modules: - -D PKG_UEF=yes - -D PKG_VORONOI=yes - -D PKG_YAFF=yes - - -D BUILD_LAMMPS_GUI=yes - - -D BUILD_SHARED_LIBS=yes - - -D CMAKE_CXX_COMPILER=g++ - - -D CMAKE_C_COMPILER=gcc - - -D CMAKE_Fortran_COMPILER=gfortran - - -D CMAKE_BUILD_TYPE=Release - - -D DOWNLOAD_POTENTIALS=no - - -D BUILD_TOOLS=yes - - -D BUILD_WHAM=yes sources: - type: git url: https://github.com/lammps/lammps.git diff --git a/lib/voronoi/voro-make.patch b/cmake/patches/voro-make.patch similarity index 100% rename from lib/voronoi/voro-make.patch rename to cmake/patches/voro-make.patch diff --git a/cmake/presets/all_off.cmake b/cmake/presets/all_off.cmake index 9c76e892fe8..31674911bdf 100644 --- a/cmake/presets/all_off.cmake +++ b/cmake/presets/all_off.cmake @@ -6,8 +6,6 @@ set(ALL_PACKAGES AMOEBA APIP ASPHERE - ATC - AWPMD BOCS BODY BPM @@ -74,7 +72,6 @@ set(ALL_PACKAGES PHONON PLUGIN PLUMED - POEMS PTM PYTHON QEQ diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake index ba9474840af..75a4ffde870 100644 --- a/cmake/presets/all_on.cmake +++ b/cmake/presets/all_on.cmake @@ -8,8 +8,6 @@ set(ALL_PACKAGES AMOEBA APIP ASPHERE - ATC - AWPMD BOCS BODY BPM @@ -76,7 +74,6 @@ set(ALL_PACKAGES PHONON PLUGIN PLUMED - POEMS PTM PYTHON QEQ diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index b5c5adb1f6d..0776afee9ff 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/cmake/presets/mingw-cross.cmake @@ -1,8 +1,6 @@ set(WIN_PACKAGES AMOEBA ASPHERE - ATC - AWPMD BOCS BODY BPM @@ -60,7 +58,6 @@ set(WIN_PACKAGES PERI PHONON PLUGIN - POEMS PTM QEQ QTB diff --git a/cmake/presets/most.cmake b/cmake/presets/most.cmake index 05282eebddd..93540700116 100644 --- a/cmake/presets/most.cmake +++ b/cmake/presets/most.cmake @@ -55,7 +55,6 @@ set(ALL_PACKAGES PERI PHONON PLUGIN - POEMS QEQ REACTION REAXFF diff --git a/cmake/presets/nolib.cmake b/cmake/presets/nolib.cmake index 269aed33ed8..d7bf422c70f 100644 --- a/cmake/presets/nolib.cmake +++ b/cmake/presets/nolib.cmake @@ -4,8 +4,6 @@ set(PACKAGES_WITH_LIB ADIOS APIP - ATC - AWPMD COMPRESS ELECTRODE GPU diff --git a/cmake/presets/windows.cmake b/cmake/presets/windows.cmake index 71241c559c0..678b6dafe28 100644 --- a/cmake/presets/windows.cmake +++ b/cmake/presets/windows.cmake @@ -1,7 +1,6 @@ set(WIN_PACKAGES AMOEBA ASPHERE - AWPMD BOCS BODY BPM @@ -53,7 +52,6 @@ set(WIN_PACKAGES PERI PHONON PLUGIN - POEMS PTM QEQ QTB diff --git a/doc/lammps.1 b/doc/lammps.1 index f74f57351f5..28f639362b3 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,7 +1,7 @@ -.TH LAMMPS "1" "22 July 2025" "2025-07-22" +.TH LAMMPS "1" "10 September 2025" "2025-09-10" .SH NAME .B LAMMPS -\- Molecular Dynamics Simulator. Version 22 July 2025 +\- Molecular Dynamics Simulator. Version 10 September 2025 .SH SYNOPSIS .B lmp diff --git a/doc/src/Bibliography.rst b/doc/src/Bibliography.rst index 0a4e48625fc..d38c8d9bb83 100644 --- a/doc/src/Bibliography.rst +++ b/doc/src/Bibliography.rst @@ -55,9 +55,6 @@ Bibliography **(Andersen)** H.\ Andersen, J of Comp Phys, 52, 24-34 (1983). -**(Anderson)** - Anderson, Mukherjee, Critchley, Ziegler, and Lipton "POEMS: Parallelizable Open-source Efficient Multibody Software ", Engineering With Computers (2006). - **(Appshaw)** Appshaw, Seddon, Hanna, Soft. Matter,18, 1747(2022). diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst index 10b63eb86a6..3747b704a3c 100644 --- a/doc/src/Build_basics.rst +++ b/doc/src/Build_basics.rst @@ -202,12 +202,7 @@ LAMMPS. ` you have included in the build. CMake will check if the detected or selected compiler is compatible with the C++ support requirements of LAMMPS and stop with an error, if this - is not the case. A C++11 compatible compiler is currently - required, but a transition to require C++17 is in progress and - planned to be completed in Summer 2025. Currently, setting - ``-DLAMMPS_CXX11=yes`` is required when configuring with CMake while - using a C++11 compatible compiler that does not support C++17, - otherwise setting ``-DCMAKE_CXX_STANDARD=17`` is preferred. + is not the case. A C++17 compatible compiler is required. You can tell CMake to look for a specific compiler with setting CMake variables (listed below) during configuration. For a few @@ -225,7 +220,6 @@ LAMMPS. -D CMAKE_Fortran_COMPILER=name # name of Fortran compiler -D CMAKE_CXX_STANDARD=17 # put compiler in C++17 mode - -D LAMMPS_CXX11=yes # enforce compilation in C++11 mode -D CMAKE_CXX_FLAGS=string # flags to use with C++ compiler -D CMAKE_C_FLAGS=string # flags to use with C compiler -D CMAKE_Fortran_FLAGS=string # flags to use with Fortran compiler @@ -310,23 +304,14 @@ LAMMPS. In file included from ../pointers.h:24:0, from ../input.h:17, from ../main.cpp:16: - ../lmptype.h:34:2: error: #error LAMMPS requires a C++11 (or later) compliant compiler. Enable C++11 compatibility or upgrade the compiler. + ../lmptype.h:34:2: error: #error LAMMPS requires a C++17 (or later) compliant compiler. Enable C++17 compatibility or upgrade the compiler. then you have either an unsupported (old) compiler or you have - to turn on C++11 mode. The latter applies to GCC 4.8.x shipped - with RHEL 7.x and CentOS 7.x or GCC 5.4.x shipped with Ubuntu16.04. - For those compilers, you need to add the ``-std=c++11`` flag. - If there is no compiler that supports this flag (or equivalent), - you would have to install a newer compiler that supports C++11; - either as a binary package or through compiling from source. - - While a C++11 compatible compiler is currently sufficient to compile - LAMMPS, a transition to require C++17 is in progress and planned to - be completed in Summer 2025. Currently, setting ``-DLAMMPS_CXX11`` - in the ``LMP_INC =`` line in the machine makefile is required when - using a C++11 compatible compiler that does not support C++17. - Otherwise, to enable C++17 support (if not enabled by default) using - a compiler flag like ``-std=c++17`` in CCFLAGS may needed. + to turn on C++17 mode. For those compilers, you need to add + the ``-std=c++17`` flag. If there is no compiler that supports + this flag (or equivalent), you would have to install a newer + compiler that supports C++17; either as a binary package or + through compiling from source. If you build LAMMPS with any :doc:`Speed_packages` included, there may be specific compiler or linker flags that are either @@ -494,7 +479,7 @@ the debug information from the LAMMPS executable: .. _tools: Build LAMMPS tools ------------------------------- +------------------ Some tools described in :doc:`Auxiliary tools ` can be built directly using CMake or Make. diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst index d29004bf1de..f8ff692b5ec 100644 --- a/doc/src/Build_extras.rst +++ b/doc/src/Build_extras.rst @@ -23,10 +23,12 @@ in addition to as described on the :doc:`Build_package ` page. For a CMake build there may be additional optional or required -variables to set. For a build with make, a provided library under the -lammps/lib directory may need to be built first. Or an external -library may need to exist on your system or be downloaded and built. -You may need to tell LAMMPS where it is found on your system. +variables to set. + +.. versionchanged:: 10Sep2025 + +The traditional build system with GNU make no longer supports packages +that require extra steps in the ``lammps/lib`` directory. This is the list of packages that may require additional steps. @@ -36,8 +38,6 @@ This is the list of packages that may require additional steps. * :ref:`ADIOS ` * :ref:`APIP ` - * :ref:`ATC ` - * :ref:`AWPMD ` * :ref:`COLVARS ` * :ref:`COMPRESS ` * :ref:`ELECTRODE ` @@ -60,7 +60,6 @@ This is the list of packages that may require additional steps. * :ref:`OPENMP ` * :ref:`OPT ` * :ref:`PLUMED ` - * :ref:`POEMS ` * :ref:`PYTHON ` * :ref:`QMMM ` * :ref:`RHEO ` @@ -104,11 +103,10 @@ versions use an incompatible API and thus LAMMPS will fail to compile. .. tab:: Traditional make - To include support for Zstandard compression, ``-DLAMMPS_ZSTD`` - must be added to the compiler flags. If make cannot find the - libraries, you can edit the file ``lib/compress/Makefile.lammps`` - to specify the paths and library names. This must be done - **before** the package is installed. + .. versionchanged:: 10Sep2025 + + The COMPRESS package no longer supports the the traditional make build. + You need to build LAMMPS with CMake. ---------- @@ -156,6 +154,26 @@ CMake build # no local OpenCL headers/libs needed # value = yes (default) or no +The GPU package supports 3 precision modes: single, double, and mixed, with +the latter being the default. In the double precision mode, atom positions, +forces and energies are stored, computed and accumulated in double precision. +In the mixed precision mode, forces and energies are accumulated in double precision +while atom coordinates are stored and arithmetic operations are performed +in single precision. In the single precision mode, all are stored, executed +and accumulated in single precision. + +To specify the precision mode (output to the screen before LAMMPS runs for +verification), set ``GPU_PREC`` to one of ``single``, ``double``, or ``mixed``. + +Some accelerators or OpenCL implementations only support single precision. +This mode should be used with care and appropriate validation as the errors +can scale with system size in this implementation. This can be useful for +accelerating test runs when setting up a simulation for production runs on +another machine. In the case where only single precision is supported, either +LAMMPS must be compiled with ``-DFFT_SINGLE`` to use PPPM with GPU acceleration +or GPU acceleration should be disabled for PPPM (e.g. suffix off or ``pair/only`` +as described in the LAMMPS documentation). + ``GPU_ARCH`` settings for different GPU hardware is as follows: * ``sm_30`` for Kepler (supported since CUDA 5 and until CUDA 10.x) @@ -189,10 +207,19 @@ CUDA driver in use. When compiling for OpenCL, OpenCL version 1.2 or later is required and the GPU must be supported by the GPU driver and OpenCL runtime bundled with the driver. -When building with CMake, you **must NOT** build the GPU library in -``lib/gpu`` using the traditional build procedure. CMake will detect -files generated by that process and will terminate with an error and a -suggestion for how to remove them. +Please note that the GPU library accesses the CUDA driver library +directly, so it needs to be linked with the CUDA driver library +(``libcuda.so``) that ships with the Nvidia driver. If you are +compiling LAMMPS on the head node of a GPU cluster, this library may not +be installed, so you may need to copy it over from one of the compute +nodes (best into this directory). Recent versions of the CUDA toolkit +starting from CUDA 9 provide a dummy ``libcuda.so`` library (typically +under ``$(CUDA_HOME)/lib64/stubs``), that can be used for linking. + +To support the CUDA multi-process server (MPS) you can set the define +``-DCUDA_MPS_SUPPORT``. Please note that in this case you must **not** +use the CUDA performance primitives and thus set the variable +``CUDPP_OPT`` to empty. If you are compiling for OpenCL, the default setting is to download, build, and link with a static OpenCL ICD loader library and standard @@ -201,14 +228,29 @@ needs to be present and only OpenCL compatible drivers need to be installed to use OpenCL. If this is not desired, you can set ``USE_STATIC_OPENCL_LOADER`` to ``no``. -The GPU library has some multi-thread support using OpenMP. If LAMMPS -is built with ``-D BUILD_OMP=on`` this will also be enabled. +If ``GERYON_NUMA_FISSION`` is defined at build time (``-DGPU_DEBUG=no``), +LAMMPS will consider separate NUMA nodes on GPUs or accelerators as +separate devices. For example, a 2-socket CPU would appear as two separate +devices for OpenCL (and LAMMPS would require two MPI processes to use both +sockets with the GPU library - each with its own device ID as output by +ocl_get_devices). OpenCL version 1.2 or later is required. If you are compiling with HIP, note that before running CMake you will have to set appropriate environment variables. Some variables such as ``HCC_AMDGPU_TARGET`` (for ROCm <= 4.0) or ``CUDA_PATH`` are necessary for ``hipcc`` and the linker to work correctly. +When compiling for HIP ROCm, GPU sorting with ``-D +HIP_USE_DEVICE_SORT=on`` requires installing the ``hipcub`` library +(https://github.com/ROCmSoftwarePlatform/hipCUB). The HIP CUDA-backend +additionally requires cub (https://nvlabs.github.io/cub). Setting +``-DDOWNLOAD_CUB=yes`` will download and compile CUB. + +The GPU library has some multi-thread support using OpenMP. If LAMMPS +is built with ``-D BUILD_OMP=on`` this will also be enabled. + +For a debug build, set ``GPU_DEBUG`` to be ``yes``. + .. versionadded:: 3Aug2022 Using the CHIP-SPV implementation of HIP is supported. It allows one to @@ -254,80 +296,6 @@ option in preparations to run on Aurora system at Argonne. cmake -D PKG_GPU=on -D GPU_API=HIP .. make -j 4 -Traditional make -^^^^^^^^^^^^^^^^ - -Before building LAMMPS, you must build the GPU library in ``lib/gpu``\ . -You can do this manually if you prefer; follow the instructions in -``lib/gpu/README``. Note that the GPU library uses MPI calls, so you -must use the same MPI library (or the STUBS library) settings as the -main LAMMPS code. This also applies to the ``-DLAMMPS_BIGBIG`` or -``-DLAMMPS_SMALLBIG`` settings in whichever Makefile you use. - -You can also build the library in one step from the ``lammps/src`` dir, -using a command like these, which simply invokes the ``lib/gpu/Install.py`` -script with the specified args: - -.. code-block:: bash - - # print help message - make lib-gpu - - # build GPU library with default Makefile.linux - make lib-gpu args="-b" - - # create new Makefile.xk7.single, altered for single-precision - make lib-gpu args="-m xk7 -p single -o xk7.single" - - # build GPU library with mixed precision and P100 using other settings in Makefile.mpi - make lib-gpu args="-m mpi -a sm_60 -p mixed -b" - -Note that this procedure starts with a Makefile.machine in lib/gpu, as -specified by the ``-m`` switch. For your convenience, machine makefiles -for "mpi" and "serial" are provided, which have the same settings as -the corresponding machine makefiles in the main LAMMPS source -folder. In addition you can alter 4 important settings in the -Makefile.machine you start from via the corresponding ``-c``, ``-a``, ``-p``, ``-e`` -switches (as in the examples above), and also save a copy of the new -Makefile if desired: - -* ``CUDA_HOME`` = where NVIDIA CUDA software is installed on your system -* ``CUDA_ARCH`` = ``sm_XX``, what GPU hardware you have, same as CMake ``GPU_ARCH`` above -* ``CUDA_PRECISION`` = precision (double, mixed, single) -* ``EXTRAMAKE`` = which ``Makefile.lammps.*`` file to copy to Makefile.lammps - -The file ``Makefile.cuda`` is set up to include support for multiple -GPU architectures as supported by the CUDA toolkit in use. This is done -through using the ``--gencode`` flag, which can be used multiple times and -thus support all GPU architectures supported by your CUDA compiler. - -To enable GPU binning via CUDA performance primitives set the Makefile variable -``CUDPP_OPT = -DUSE_CUDPP -Icudpp_mini``. This should **not** be used with -most modern GPUs. - -To support the CUDA multiprocessor server you can set the define -``-DCUDA_MPS_SUPPORT``. Please note that in this case you must **not** use -the CUDA performance primitives and thus set the variable ``CUDPP_OPT`` -to empty. - -The GPU library has some multi-thread support using OpenMP. You need to add -the compiler flag that enables OpenMP to the ``CUDR_OPTS`` Makefile variable. - -If the library build is successful, 3 files should be created: -``lib/gpu/libgpu.a``\ , ``lib/gpu/nvc_get_devices``\ , and -``lib/gpu/Makefile.lammps``\ . The latter has settings that enable LAMMPS -to link with CUDA libraries. If the settings in ``Makefile.lammps`` for -your machine are not correct, the LAMMPS build will fail, and -``lib/gpu/Makefile.lammps`` may need to be edited. - -.. note:: - - If you re-build the GPU library in ``lib/gpu``, you should always - uninstall the GPU package in ``lammps/src``, then re-install it and - re-build LAMMPS. This is because the compilation of files in the GPU - package uses the library settings from the ``lib/gpu/Makefile.machine`` - used to build the GPU library. - ---------- .. _kim: @@ -392,57 +360,10 @@ minutes to hours) to build. Of course you only need to do that once.) .. tab:: Traditional make - You can download and build the KIM library manually if you prefer; - follow the instructions in ``lib/kim/README``. You can also do - this in one step from the lammps/src directory, using a command like - these, which simply invokes the ``lib/kim/Install.py`` script with - the specified args. - - .. code-block:: bash - - # print help message - make lib-kim - - # (re-)install KIM API lib with only example models - make lib-kim args="-b" - - # ditto plus one model - make lib-kim args="-b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001" - - # install KIM API lib with all models - make lib-kim args="-b -a everything" - - # add one model or model driver - make lib-kim args="-n -a EAM_Dynamo_Ackland_W__MO_141627196590_002" - - # use an existing KIM API installation at the provided location - make lib-kim args="-p " - - # ditto but add one model or driver - make lib-kim args="-p -a EAM_Dynamo_Ackland_W__MO_141627196590_002" - - When using the ``-b`` option, the KIM library is built using its native - cmake build system. The ``lib/kim/Install.py`` script supports a - ``CMAKE`` environment variable if the cmake executable is named other - than ``cmake`` on your system. Additional environment variables may be - set with the ``make`` command for use by cmake. For example, to use the - ``cmake3`` executable and tell it to use the GNU version 11 compilers - called ``g++-11``, ``gcc-11`` and ``gfortran-11`` to build KIM, one - could use the following command. - - .. code-block:: bash - - # (re-)install KIM API lib using cmake3 and gnu v11 compilers - # with only example models - CMAKE=cmake3 CXX=g++-11 CC=gcc-11 FC=gfortran-11 make lib-kim args="-b" + .. versionchanged:: 10Sep2025 - Settings for debugging OpenKIM web queries discussed below need to - be applied by adding them to the ``LMP_INC`` variable through - editing the ``Makefile.machine`` you are using. For example: - - .. code-block:: make - - LMP_INC = -DLMP_NO_SSL_CHECK + The KIM package no longer supports the the traditional make build. + You need to build LAMMPS with CMake. Debugging OpenKIM web queries in LAMMPS ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ @@ -980,34 +901,10 @@ included in the LAMMPS source distribution in the ``lib/lepton`` folder. .. tab:: Traditional make - Before building LAMMPS, one must build the Lepton library in lib/lepton. - - This can be done manually in the same folder by using or adapting - one of the provided Makefiles: for example, ``Makefile.serial`` for - the GNU C++ compiler, or ``Makefile.mpi`` for the MPI compiler wrapper. - The Lepton library is written in C++-11 and thus the C++ compiler - may need to be instructed to enable support for that. - - In general, it is safer to use build setting consistent with the - rest of LAMMPS. This is best carried out from the LAMMPS src - directory using a command like these, which simply invokes the - ``lib/lepton/Install.py`` script with the specified args: - - .. code-block:: bash - - # print help message - make lib-lepton - - # build with GNU g++ compiler (settings as with "make serial") - make lib-lepton args="-m serial" - - # build with default MPI compiler (settings as with "make mpi") - make lib-lepton args="-m mpi" - - The "machine" argument of the ``-m`` flag is used to find a - Makefile.machine to use as build recipe. + .. versionchanged:: 10Sep2025 - The build should produce a ``build`` folder and the library ``lib/lepton/liblmplepton.a`` + The LEPTON package no longer supports the the traditional make build. + You need to build LAMMPS with CMake. ---------- @@ -1037,27 +934,10 @@ Eigen3 is a template library, so you do not need to build it. .. tab:: Traditional make - You can download the Eigen3 library manually if you prefer; follow - the instructions in ``lib/machdyn/README``. You can also do it in one - step from the ``lammps/src`` dir, using a command like these, - which simply invokes the ``lib/machdyn/Install.py`` script with the - specified args: - - .. code-block:: bash - - # print help message - make lib-machdyn + .. versionchanged:: 10Sep2025 - # download to lib/machdyn/eigen3 - make lib-machdyn args="-b" - - # use existing Eigen installation in /usr/include/eigen3 - make lib-machdyn args="-p /usr/include/eigen3" - - Note that a symbolic (soft) link named ``includelink`` is created - in ``lib/machdyn`` to point to the Eigen dir. When LAMMPS builds it - will use this link. You should not need to edit the - ``lib/machdyn/Makefile.lammps`` file. + The MACHDYN package no longer supports the the traditional make build. + You need to build LAMMPS with CMake. ---------- @@ -1131,51 +1011,6 @@ OPT package ---------- -.. _poems: - -POEMS package -------------------------- - -.. tabs:: - - .. tab:: CMake build - - No additional settings are needed besides ``-D PKG_OPT=yes`` - - .. tab:: Traditional make - - Before building LAMMPS, you must build the POEMS library in - ``lib/poems``\ . You can do this manually if you prefer; follow - the instructions in ``lib/poems/README``\ . You can also do it in - one step from the ``lammps/src`` dir, using a command like these, - which simply invokes the ``lib/poems/Install.py`` script with the - specified args: - - .. code-block:: bash - - # print help message - make lib-poems - - # build with GNU g++ compiler (settings as with "make serial") - make lib-poems args="-m serial" - - # build with default MPI C++ compiler (settings as with "make mpi") - make lib-poems args="-m mpi" - - # build with Intel Classic compiler - make lib-poems args="-m icc" - - The build should produce two files: ``lib/poems/libpoems.a`` and - ``lib/poems/Makefile.lammps``. The latter is copied from an - existing ``Makefile.lammps.*`` and has settings needed to build - LAMMPS with the POEMS library (though typically the settings are - just blank). If necessary, you can edit/create a new - ``lib/poems/Makefile.machine`` file for your system, which should - define an ``EXTRAMAKE`` variable to specify a corresponding - ``Makefile.lammps.machine`` file. - ----------- - .. _python: PYTHON package @@ -1204,10 +1039,10 @@ for additional details. .. tab:: Traditional make - The build uses the ``lib/python/Makefile.lammps`` file in the - compile/link process to find Python. You should only need to - create a new ``Makefile.lammps.*`` file (and copy it to - ``Makefile.lammps``) if the LAMMPS build fails. + .. versionchanged:: 10Sep2025 + + The PYTHON package no longer supports the the traditional make build. + You need to build LAMMPS with CMake. ---------- @@ -1243,31 +1078,10 @@ binary package provided by your operating system. .. tab:: Traditional make - You can download and build the Voro++ library manually if you - prefer; follow the instructions in ``lib/voronoi/README``. You - can also do it in one step from the ``lammps/src`` dir, using a - command like these, which simply invokes the - ``lib/voronoi/Install.py`` script with the specified args: - - .. code-block:: bash - - # print help message - make lib-voronoi - - # download and build the default version in lib/voronoi/voro++- - make lib-voronoi args="-b" - - # use existing Voro++ installation in $HOME/voro++ - make lib-voronoi args="-p $HOME/voro++" - - # download and build the 0.4.6 version in lib/voronoi/voro++-0.4.6 - make lib-voronoi args="-b -v voro++0.4.6" + .. versionchanged:: 10Sep2025 - Note that two symbolic (soft) links, ``includelink`` and - ``liblink``, are created in lib/voronoi to point to the Voro++ - source dir. When LAMMPS builds in ``src`` it will use these - links. You should not need to edit the - ``lib/voronoi/Makefile.lammps`` file. + The VORONOI package no longer supports the the traditional make build. + You need to build LAMMPS with CMake. ---------- @@ -1334,142 +1148,10 @@ at: `https://github.com/ICAMS/lammps-user-pace/ ` before installing - the APIP package. + .. versionchanged:: 10Sep2025 ----------- - -.. _atc: - -ATC package -------------------------------- - -The ATC package requires the MANYBODY package also be installed. - -.. tabs:: - - .. tab:: CMake build - - No additional settings are needed besides ``-D PKG_ATC=yes`` - and ``-D PKG_MANYBODY=yes``. - - .. tab:: Traditional make - - Before building LAMMPS, you must build the ATC library in - ``lib/atc``. You can do this manually if you prefer; follow the - instructions in ``lib/atc/README``. You can also do it in one - step from the ``lammps/src`` dir, using a command like these, - which simply invokes the ``lib/atc/Install.py`` script with the - specified args: - - .. code-block:: bash - - # print help message - make lib-atc - - # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") - make lib-atc args="-m serial" - - # build with default MPI compiler (settings as with "make mpi") - make lib-atc args="-m mpi" - - # build with Intel Classic compiler - make lib-atc args="-m icc" - - The build should produce two files: ``lib/atc/libatc.a`` and - ``lib/atc/Makefile.lammps``. The latter is copied from an - existing ``Makefile.lammps.*`` and has settings needed to build - LAMMPS with the ATC library. If necessary, you can edit/create a - new ``lib/atc/Makefile.machine`` file for your system, which - should define an ``EXTRAMAKE`` variable to specify a corresponding - ``Makefile.lammps.`` file. - - Note that the Makefile.lammps file has settings for the BLAS and - LAPACK linear algebra libraries. As explained in - ``lib/atc/README`` these can either exist on your system, or you - can use the files provided in ``lib/linalg``. In the latter case - you also need to build the library in ``lib/linalg`` with a - command like these: - - .. code-block:: bash - - # print help message - make lib-linalg - - # build with GNU C++ compiler (settings as with "make serial") - make lib-linalg args="-m serial" - - # build with default MPI C++ compiler (settings as with "make mpi") - make lib-linalg args="-m mpi" - - # build with GNU Fortran compiler - make lib-linalg args="-m g++" - ----------- - -.. _awpmd: - -AWPMD package -------------- - -.. tabs:: - - .. tab:: CMake build - - No additional settings are needed besides ``-D PKG_AQPMD=yes``. - - .. tab:: Traditional make - - Before building LAMMPS, you must build the AWPMD library in - ``lib/awpmd``. You can do this manually if you prefer; follow the - instructions in ``lib/awpmd/README``. You can also do it in one - step from the ``lammps/src`` dir, using a command like these, - which simply invokes the ``lib/awpmd/Install.py`` script with the - specified args: - - .. code-block:: bash - - # print help message - make lib-awpmd - - # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") - make lib-awpmd args="-m serial" - - # build with default MPI compiler (settings as with "make mpi") - make lib-awpmd args="-m mpi" - - # build with Intel Classic compiler - make lib-awpmd args="-m icc" - - The build should produce two files: ``lib/awpmd/libawpmd.a`` and - ``lib/awpmd/Makefile.lammps``. The latter is copied from an - existing ``Makefile.lammps.*`` and has settings needed to build - LAMMPS with the AWPMD library. If necessary, you can edit/create - a new ``lib/awpmd/Makefile.machine`` file for your system, which - should define an ``EXTRAMAKE`` variable to specify a corresponding - ``Makefile.lammps.`` file. - - Note that the ``Makefile.lammps`` file has settings for the BLAS - and LAPACK linear algebra libraries. As explained in - ``lib/awpmd/README`` these can either exist on your system, or you - can use the files provided in ``lib/linalg``. In the latter case - you also need to build the library in ``lib/linalg`` with a - command like these: - - .. code-block:: bash - - # print help message - make lib-linalg - - # build with GNU C++ compiler (settings as with "make serial") - make lib-linalg args="-m serial" - - # build with default MPI C++ compiler (settings as with "make mpi") - make lib-linalg args="-m mpi" - - # build with GNU C++ compiler - make lib-linalg args="-m g++" + The APIP package no longer supports the the traditional make + build. You need to build LAMMPS with CMake. ---------- @@ -1487,60 +1169,21 @@ module included in the LAMMPS source distribution. .. tab:: CMake build This is the recommended build procedure for using Colvars in - LAMMPS. No additional settings are normally needed besides - ``-D PKG_COLVARS=yes``. - - .. tab:: Traditional make - - As with other libraries distributed with LAMMPS, the Colvars library - needs to be built before building the LAMMPS program with the COLVARS - package enabled. - - From the LAMMPS ``src`` directory, this is most easily and safely done - via one of the following commands, which implicitly rely on the - ``lib/colvars/Install.py`` script with optional arguments: + LAMMPS. No additional settings are normally needed besides ``-D + PKG_COLVARS=yes``. The following CMake variables are available. .. code-block:: bash - # print help message - make lib-colvars - - # build with GNU g++ compiler (settings as with "make serial") - make lib-colvars args="-m serial" - - # build with default MPI compiler (settings as with "make mpi") - make lib-colvars args="-m mpi" - - # build with GNU g++ compiler and colvars debugging enabled - make lib-colvars args="-m g++-debug" - - The "machine" argument of the "-m" flag is used to find a - ``Makefile.machine`` file to use as build recipe. If such recipe does - not already exist in ``lib/colvars``, suitable settings will be - auto-generated consistent with those used in the core LAMMPS makefiles. - - - .. versionchanged:: 8Feb2023 + -D PKG_COLVARS=yes # enable the package itself + -D COLVARS_LEPTON=yes # use the Lepton library for custom expression (on by defaul) + -D COLVARS_DEBUG=no # eneable debugging message (verbose, off by default) - Please note that Colvars uses the Lepton library, which is now - included with the LEPTON package; if you use anything other than - the ``make lib-colvars`` command, please make sure to :ref:`build - Lepton beforehand `. - - Optional flags may be specified as environment variables: - - .. code-block:: bash - - # Build with debug code (much slower) - COLVARS_DEBUG=yes make lib-colvars args="-m machine" + .. tab:: Traditional make - # Build without Lepton (included otherwise) - COLVARS_LEPTON=no make lib-colvars args="-m machine" + .. versionchanged:: 10Sep2025 - The build should produce two files: the library - ``lib/colvars/libcolvars.a`` and the specification file - ``lib/colvars/Makefile.lammps``. The latter is auto-generated, - and normally does not need to be edited. + The COLVARS package no longer supports the the traditional make build. + You need to build LAMMPS with CMake. ---------- @@ -1573,47 +1216,8 @@ This package depends on the KSPACE package. .. tab:: Traditional make - Before building LAMMPS, you must configure the ELECTRODE support - libraries and settings in ``lib/electrode``. You can do this - manually, if you prefer, or do it in one step from the - ``lammps/src`` dir, using a command like these, which simply - invokes the ``lib/electrode/Install.py`` script with the specified - args: - - .. code-block:: bash - - # print help message - make lib-electrode - - # build with GNU g++ compiler and MPI STUBS (settings as with "make serial") - make lib-electrode args="-m serial" - - # build with default MPI compiler (settings as with "make mpi") - make lib-electrode args="-m mpi" - - - Note that the ``Makefile.lammps`` file has settings for the BLAS - and LAPACK linear algebra libraries. These can either exist on - your system, or you can use the files provided in ``lib/linalg``. - In the latter case you also need to build the library in - ``lib/linalg`` with a command like these: - - .. code-block:: bash - - # print help message - make lib-linalg - - # build with GNU C++ compiler (settings as with "make serial") - make lib-linalg args="-m serial" - - # build with default MPI C++ compiler (settings as with "make mpi") - make lib-linalg args="-m mpi" - - # build with GNU C++ compiler - make lib-linalg args="-m g++" - - The package itself is activated with ``make yes-KSPACE`` and - ``make yes-ELECTRODE`` + The ELECTRODE package no longer supports the the traditional make + build. You need to build LAMMPS with CMake. ---------- @@ -1649,19 +1253,10 @@ folder and then load this plugin at runtime with the :doc:`plugin command `_. The PLUMED package has been tested to work with Plumed versions -2.4.x, 2.5.x, and 2.6.x and will error out, when trying to run calculations +2.4.x, to 2.9.x and will error out, when trying to run calculations with a different version of the Plumed kernel. PLUMED can be linked into MD codes in three different modes: static, @@ -1862,61 +1417,10 @@ folder and then load this plugin at runtime with the :doc:`plugin command `` file. + The H5MD package no longer supports the the traditional make + build. You need to build LAMMPS with CMake. ---------- @@ -2002,29 +1491,10 @@ details please see ``lib/hdnnp/README`` and the `n2p2 build documentation .. tab:: Traditional make - You can download and build the *n2p2* library manually if you prefer; - follow the instructions in ``lib/hdnnp/README``\ . You can also do it in - one step from the ``lammps/src`` dir, using a command like these, which - simply invokes the ``lib/hdnnp/Install.py`` script with the specified args: - - .. code-block:: bash - - # print help message - make lib-hdnnp - - # download and build in lib/hdnnp/n2p2-... - make lib-hdnnp args="-b" + .. versionchanged:: 10Sep2025 - # download and build specific version - make lib-hdnnp args="-b -v 2.1.4" - - # use the existing n2p2 installation in /usr/local/n2p2 - make lib-hdnnp args="-p /usr/local/n2p2" - - Note that three symbolic (soft) links, ``includelink``, ``liblink`` and - ``Makefile.lammps``, will be created in ``lib/hdnnp`` to point to - ``n2p2/include``, ``n2p2/lib`` and ``n2p2/lib/Makefile.lammps-extra``, - respectively. When LAMMPS is built in ``src`` it will use these links. + The ML-HDNNP package no longer supports the the traditional make + build. You need to build LAMMPS with CMake. ---------- @@ -2055,7 +1525,7 @@ code when using features from the INTEL package. .. code-block:: bash -D INTEL_ARCH=value # value = cpu (default) or knl - -D INTEL_LRT_MODE=value # value = threads, none, or c++11 + -D INTEL_LRT_MODE=value # value = threads, none, or c++17 .. tab:: Traditional make @@ -2086,8 +1556,8 @@ In Long-range thread mode (LRT) a modified verlet style is used, that operates the Kspace calculation in a separate thread concurrently to other calculations. This has to be enabled in the :doc:`package intel ` command at runtime. With the setting "threads" it used the -pthreads library, while "c++11" will use the built-in thread support -of C++11 compilers. The option "none" skips compilation of this +pthreads library, while "c++17" will use the built-in thread support +of C++17 compilers. The option "none" skips compilation of this feature. The default is to use "threads" if pthreads is available and otherwise "none". @@ -2114,17 +1584,10 @@ MDI package .. tab:: Traditional make - Before building LAMMPS, you must build the MDI Library in - ``lib/mdi``\ . You can do this by executing a command like one - of the following from the ``lib/mdi`` directory: - - .. code-block:: bash + .. versionchanged:: 10Sep2025 - python Install.py -m gcc # build using gcc compiler - python Install.py -m icc # build using icc compiler - - The build should produce two files: ``lib/mdi/includelink/mdi.h`` - and ``lib/mdi/liblink/libmdi.so``\ . + The MDI package no longer supports the the traditional make build. + You need to build LAMMPS with CMake. ---------- @@ -2184,17 +1647,10 @@ MOLFILE package .. tab:: Traditional make - The ``lib/molfile/Makefile.lammps`` file has a setting for a - dynamic loading library libdl.a that is typically present on all - systems. It is required for LAMMPS to link with this package. If - the setting is not valid for your system, you will need to edit - the Makefile.lammps file. See ``lib/molfile/README`` and - ``lib/molfile/Makefile.lammps`` for details. It is also possible - to configure a different folder with the VMD molfile plugin header - files. LAMMPS ships with a couple of default headers, but these - are not compatible with all VMD versions, so it is often best to - change this setting to the location of the same include files of - the local VMD installation in use. + .. versionchanged:: 10Sep2025 + + The MOLFILE package no longer supports the the traditional make + build. You need to build LAMMPS with CMake. ---------- @@ -2221,11 +1677,10 @@ on your system. .. tab:: Traditional make - The ``lib/netcdf/Makefile.lammps`` file has settings for NetCDF - include and library files which LAMMPS needs to build with this - package. If the settings are not valid for your system, you will - need to edit the ``Makefile.lammps`` file. See - ``lib/netcdf/README`` for details. + .. versionchanged:: 10Sep2025 + + The NETCDF package no longer supports the the traditional make build. + You need to build LAMMPS with CMake. ---------- @@ -2303,7 +1758,7 @@ verified to work in February 2020 with Quantum Espresso versions 6.3 to When using CMake, building a LAMMPS library is required and it is recommended to build a shared library, since any libraries built from the sources in the *lib* folder (including the essential - libqmmm.a) are not included in the static LAMMPS library and + libqmmm.a) are not included in the static LAMMPS library and are (currently) not installed, while their code is included in the shared LAMMPS library. Thus a typical command to configure building LAMMPS for QMMM would be: @@ -2321,42 +1776,10 @@ verified to work in February 2020 with Quantum Espresso versions 6.3 to .. tab:: Traditional make - Before building LAMMPS, you must build the QMMM library in - ``lib/qmmm``. You can do this manually if you prefer; follow the - first two steps explained in ``lib/qmmm/README``. You can also do - it in one step from the ``lammps/src`` dir, using a command like - these, which simply invokes the ``lib/qmmm/Install.py`` script with - the specified args: + .. versionchanged:: 10Sep2025 - .. code-block:: bash - - # print help message - make lib-qmmm - - # build with GNU Fortran compiler (settings as in "make serial") - make lib-qmmm args="-m serial" - - # build with default MPI compiler (settings as in "make mpi") - make lib-qmmm args="-m mpi" - - # build with GNU Fortran compiler - make lib-qmmm args="-m gfortran" - - The build should produce two files: ``lib/qmmm/libqmmm.a`` and - ``lib/qmmm/Makefile.lammps``. The latter is copied from an - existing ``Makefile.lammps.*`` and has settings needed to build - LAMMPS with the QMMM library (though typically the settings are - just blank). If necessary, you can edit/create a new - ``lib/qmmm/Makefile.`` file for your system, which should - define an ``EXTRAMAKE`` variable to specify a corresponding - ``Makefile.lammps.`` file. - - You can then install QMMM package and build LAMMPS in the usual - manner. After completing the LAMMPS build and compiling Quantum - ESPRESSO with external library support (via ``make couple``), go - back to the ``lib/qmmm`` folder and follow the instructions in the - README file to build the combined LAMMPS/QE QM/MM executable - (``pwqmmm.x``) in the ``lib/qmmm`` folder. + The QMMM package no longer supports the the traditional make build. + You need to build LAMMPS with CMake. ---------- @@ -2390,13 +1813,10 @@ This package depends on the BPM package. .. tab:: Traditional make - The RHEO package requires LAPACK (and BLAS) which can be either - a system provided library or the bundled "linalg" library. This - is a subset of LAPACK translated to C++. For that, one of the - provided ``Makefile.lammps.`` files needs to be copied - to ``Makefile.lammps`` and edited as needed. The default file - uses the bundled "linalg" library, which can be built by - ``make lib-linalg args='-m serial'`` in the ``src`` folder. + .. versionchanged:: 10Sep2025 + + The RHEO package no longer supports the the traditional make build. + You need to build LAMMPS with CMake. ---------- @@ -2428,27 +1848,10 @@ To build with this package, you must download and build the .. tab:: Traditional make - You can download and build the ScaFaCoS library manually if you - prefer; follow the instructions in ``lib/scafacos/README``. You - can also do it in one step from the ``lammps/src`` dir, using a - command like these, which simply invokes the - ``lib/scafacos/Install.py`` script with the specified args: - - .. code-block:: bash - - # print help message - make lib-scafacos + .. versionchanged:: 10Sep2025 - # download and build in lib/scafacos/scafacos- - make lib-scafacos args="-b" - - # use existing ScaFaCoS installation in $HOME/scafacos - make lib-scafacos args="-p $HOME/scafacos - - Note that two symbolic (soft) links, ``includelink`` and ``liblink``, are - created in ``lib/scafacos`` to point to the ScaFaCoS src dir. When LAMMPS - builds in src it will use these links. You should not need to edit - the ``lib/scafacos/Makefile.lammps`` file. + The SCAFACOS package no longer supports the the traditional make build. + You need to build LAMMPS with CMake. ---------- @@ -2474,10 +1877,7 @@ your system. .. tab:: Traditional make - The ``lib/vtk/Makefile.lammps`` file has settings for accessing - VTK files and its library, which LAMMPS needs to build with this - package. If the settings are not valid for your system, check if - one of the other ``lib/vtk/Makefile.lammps.*`` files is compatible - and copy it to Makefile.lammps. If none of the provided files - work, you will need to edit the ``Makefile.lammps`` file. See - ``lib/vtk/README`` for details. + .. versionchanged:: 10Sep2025 + + The VTK package no longer supports the the traditional make build. + You need to build LAMMPS with CMake. diff --git a/doc/src/Build_link.rst b/doc/src/Build_link.rst index 255a451b29b..fd42aa92f41 100644 --- a/doc/src/Build_link.rst +++ b/doc/src/Build_link.rst @@ -93,47 +93,10 @@ executable, that are also required to link the LAMMPS executable. .. tab:: Traditional make - After you have compiled a static LAMMPS library using the - conventional build system for example with "make mode=static - serial". And you also have installed the ``POEMS`` package after - building its bundled library in ``lib/poems``. Then the commands - to build and link the coupled executable change to: + .. versionchanged:: 10Sep2025 - .. code-block:: bash - - gcc -c -O -I${HOME}/lammps/src -caller.c - g++ -o caller caller.o -L${HOME}/lammps/lib/poems \ - -L${HOME}/lammps/src/STUBS -L${HOME}/lammps/src \ - -llammps_serial -lpoems -lmpi_stubs - - Note, that you need to link with ``g++`` instead of ``gcc`` even - if you have written your code in C, since LAMMPS itself is C++ - code. You can display the currently applied settings for building - LAMMPS for the "serial" machine target by using the command: - - .. code-block:: bash - - make mode=print serial - - Which should output something like: - - .. code-block:: bash - - # Compiler: - CXX=g++ - # Linker: - LD=g++ - # Compilation: - CXXFLAGS=-g -O3 -DLAMMPS_GZIP -DLAMMPS_MEMALIGN=64 -I${HOME}/compile/lammps/lib/poems -I${HOME}/compile/lammps/src/STUBS - # Linking: - LDFLAGS=-g -O - # Libraries: - LDLIBS=-L${HOME}/compile/lammps/src -llammps_serial -L${HOME}/compile/lammps/lib/poems -L${HOME}/compile/lammps/src/STUBS -lpoems -lmpi_stubs - - From this you can gather the necessary paths and flags. With - makefiles for other *machine* configurations you need to do the - equivalent and replace "serial" with the corresponding "machine" - name of the makefile. + The traditional make build process no longer supports building + packages that require extra build steps in the ``lib`` folder. Link with LAMMPS as a shared library ------------------------------------ diff --git a/doc/src/Build_make.rst b/doc/src/Build_make.rst index 477c1c6e34f..34d696cafbf 100644 --- a/doc/src/Build_make.rst +++ b/doc/src/Build_make.rst @@ -24,9 +24,9 @@ with :doc:`CMake `. The makefiles of the traditional make based build process and the scripts they are calling expect a few additional tools to be available and functioning. - * A working C/C++ compiler toolchain supporting the C++11 standard; on + * A working C/C++ compiler toolchain supporting the C++17 standard; on Linux, these are often the GNU compilers. Some older compiler versions - require adding flags like ``-std=c++11`` to enable the C++11 mode. + require adding flags like ``-std=c++17`` to enable C++17 mode. * A Bourne shell compatible "Unix" shell program (frequently this is ``bash``) * A few shell utilities: ``ls``, ``mv``, ``ln``, ``rm``, ``grep``, ``sed``, ``tr``, ``cat``, ``touch``, ``diff``, ``dirname`` * Python (optional, required for ``make lib-`` in the ``src`` diff --git a/doc/src/Build_package.rst b/doc/src/Build_package.rst index c4c48898068..3b707c67257 100644 --- a/doc/src/Build_package.rst +++ b/doc/src/Build_package.rst @@ -36,8 +36,7 @@ packages: :columns: 6 * :ref:`ADIOS ` - * :ref:`ATC ` - * :ref:`AWPMD ` + * :ref:`APIP ` * :ref:`COLVARS ` * :ref:`COMPRESS ` * :ref:`ELECTRODE ` @@ -60,7 +59,6 @@ packages: * :ref:`OPENMP ` * :ref:`OPT ` * :ref:`PLUMED ` - * :ref:`POEMS ` * :ref:`PYTHON ` * :ref:`QMMM ` * :ref:`RHEO ` @@ -68,8 +66,8 @@ packages: * :ref:`VORONOI ` * :ref:`VTK ` -The mechanism for including packages is simple but different for CMake -versus make. +The mechanism for including packages is simple but different for the CMake +build system in comparison to the traditional make build. .. tabs:: @@ -146,11 +144,14 @@ other files dependent on that package are also excluded. .. note:: - By default no packages are installed. Prior to August 2018, however, - if you downloaded a tarball, 3 packages (KSPACE, MANYBODY, MOLECULE) - were pre-installed via the traditional make procedure in the ``src`` - directory. That is no longer the case, so that CMake will build - as-is without needing to uninstall those packages. + By default **no** packages are installed. Prior to August 2018, + however, if you downloaded a tarball, 3 packages (KSPACE, MANYBODY, + MOLECULE) were pre-installed via the traditional make procedure in + the ``src`` directory. That is no longer the case, so that CMake + will build as-is without needing to first uninstall those + packages. You can quickly include those packages (plus RIGID) by + using the "basic" preset with CMake or ``make yes-basic`` with + traditional make as discussed below. ---------- @@ -263,10 +264,6 @@ These commands install/uninstall sets of packages: make no-basic # remove a few commonly used packages' make yes-most # install most packages w/o libs' make no-most # remove most packages w/o libs' - make yes-lib # install packages that require extra libraries - make no-lib # uninstall packages that require extra libraries - make yes-ext # install packages that require external libraries - make no-ext # uninstall packages that require external libraries which install/uninstall various sets of packages. Typing ``make package`` will list all the these commands. @@ -276,7 +273,7 @@ package`` will list all the these commands. Installing or uninstalling a package for the make based build process works by simply copying files back and forth between the main source directory src and the subdirectories with the package name (e.g. - src/KSPACE, src/ATC), so that the files are included or excluded + src/KSPACE, src/MANYBODY), so that the files are included or excluded when LAMMPS is built. Only source files in the src folder will be compiled. diff --git a/doc/src/Build_prerequisites.rst b/doc/src/Build_prerequisites.rst index e5733cf67a4..874daa82a38 100644 --- a/doc/src/Build_prerequisites.rst +++ b/doc/src/Build_prerequisites.rst @@ -5,8 +5,8 @@ Which software you need to compile and use LAMMPS strongly depends on which :doc:`features and settings ` and which :doc:`optional packages ` you are trying to include. Common to all is that you need a C++ and C compiler, where the C++ -compiler has to support at least the C++11 standard (note that some -compilers require command-line flag to activate C++11 support). +compiler has to support at least the C++17 standard (note that some +compilers require a command-line flag to activate C++17 support). Furthermore, if you are building with CMake, you need at least CMake version 3.20 and a compatible build tool (make or ninja-build); if you are building the the legacy GNU make based build system you need GNU diff --git a/doc/src/Build_settings.rst b/doc/src/Build_settings.rst index 44cb696eaa5..d9bd2cbc95c 100644 --- a/doc/src/Build_settings.rst +++ b/doc/src/Build_settings.rst @@ -8,7 +8,7 @@ Optional build settings LAMMPS can be built with several optional settings. Each subsection explains how to do this for building both with CMake and make. -* `C++11 and C++17 standard compliance`_ when building all of LAMMPS +* `C++17 standard compliance`_ when building all of LAMMPS * `FFT library`_ for use with the :doc:`kspace_style pppm ` command * `Size of LAMMPS integer types and size limits`_ * `Read or write compressed files`_ @@ -21,37 +21,28 @@ explains how to do this for building both with CMake and make. ---------- -.. _cxx11: +.. _cxx17: -C++11 and C++17 standard compliance ------------------------------------ +C++17 standard compliance +------------------------- -A C++11 standard compatible compiler is currently the minimum -requirement for compiling LAMMPS. LAMMPS version 3 March 2020 is the -last version compatible with the previous C++98 standard for the core -code and most packages. Most currently used C++ compilers are compatible -with C++11, but some older ones may need extra flags to enable C++11 -compliance. Example for GNU c++ 4.8.x: +.. versionchanged:: 10Sep2025 + +A C++17 standard compatible compiler is currently the minimum +requirement for compiling LAMMPS. LAMMPS version 22 July 2025 is the +last version compatible with the C++11 standard for the core code and +most packages. Most currently used C++ compilers are compatible with +C++17, but some older ones may need extra flags to enable C++17 +compliance. .. code-block:: make - CCFLAGS = -g -O3 -std=c++11 + CCFLAGS = -g -O3 -std=c++17 Individual packages may require compliance with a later C++ standard -like C++14 or C++17. These requirements will be documented with the +like C++20. These requirements will be documented with the :doc:`individual packages `. -.. versionchanged:: 4Feb2025 - -Starting with LAMMPS version 4 February 2025 we are starting a -transition to require the C++17 standard. Most current compilers are -compatible and if the C++17 standard is available by default, LAMMPS -will enable C++17 and will compile normally. If the chosen compiler is -not compatible with C++17, but only supports C++11, then the define --DLAMMPS_CXX11 is required to fall back to compiling with a C++11 -compiler. After the next stable release of LAMMPS in summer 2025, the -LAMMPS development branch and future releases will require C++17. - ---------- .. _fft: @@ -358,12 +349,10 @@ The "bigbig" setting increases the size of image flags and atom IDs over the default "smallbig" setting. These are limits for the core of the LAMMPS code, specific features or -some styles may impose additional limits. The :ref:`ATC -` package cannot be compiled with the "bigbig" setting. -Also, there are limitations when using the library interface where some -functions with known issues have been replaced by dummy calls printing a -corresponding error message rather than crashing randomly or corrupting -data. +some styles may impose additional limits. Also, there are limitations +when using the library interface where some functions with known issues +have been replaced by dummy calls printing a corresponding error message +rather than crashing randomly or corrupting data. Atom IDs are not required for atomic systems which do not store bond topology information, though IDs are enabled by default. The @@ -503,7 +492,7 @@ during a run. library and lead to simulations using compressed output or input to hang or crash. For selected operations, compressed file I/O is also available using a compression library instead, which is what the - :ref:`COMPRESS package ` enables. + :ref:`COMPRESS package ` provides. -------------------------------------------------- diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index d008808ea3d..628fde85499 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -20,7 +20,6 @@ OPT. * :doc:`amoeba/bitorsion ` * :doc:`amoeba/pitorsion ` * :doc:`append/atoms ` - * :doc:`atc ` * :doc:`atom/swap ` * :doc:`atom_weight/apip ` * :doc:`ave/atom ` @@ -137,7 +136,6 @@ OPT. * :doc:`nve (giko) ` * :doc:`nve/asphere (gi) ` * :doc:`nve/asphere/noforce ` - * :doc:`nve/awpmd ` * :doc:`nve/body ` * :doc:`nve/dot ` * :doc:`nve/dotc/langevin ` @@ -173,7 +171,6 @@ OPT. * :doc:`pimd/nvt/bosonic ` * :doc:`planeforce ` * :doc:`plumed ` - * :doc:`poems ` * :doc:`polarize/bem/gmres ` * :doc:`polarize/bem/icc ` * :doc:`polarize/functional ` diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index 48acf3b4995..0e2eb490039 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -28,7 +28,6 @@ OPT. * :doc:`airebo/morse (io) ` * :doc:`amoeba (g) ` * :doc:`atm ` - * :doc:`awpmd/cut ` * :doc:`beck (go) ` * :doc:`body/nparticle ` * :doc:`body/rounded/polygon ` diff --git a/doc/src/Commands_removed.rst b/doc/src/Commands_removed.rst index e5fd0d70d18..e48078ce9b0 100644 --- a/doc/src/Commands_removed.rst +++ b/doc/src/Commands_removed.rst @@ -12,6 +12,37 @@ stop LAMMPS and print a suitable error message in most cases, when a style/command is used that has been removed or will replace the command with the direct alternative (if available) and print a warning. +ATC, AWPMD, and POEMS packages +------------------------------ + +.. deprecated:: 10Sep2025 + +The ATC, AWPMD, and POEMS packages are removed.because there were +unmaintained for a long time and their legacy C++ programming style +started to create problems with modern C++ compilers. LAMMPS version +22 July 2025 is the last version that contains them. You have to +download and compile this version, if you want to use any of these +packages. + +Neighbor style and comm mode multi/old +-------------------------------------- + +.. deprecated:: 10Sep2025 + +The original implementation of neighbor style multi and comm mode multi, +most recently available under "multi/old" has been removed. The new +implementation should be used instead. + +LAMMPS-GUI source code +---------------------- + +.. deprecated:: 10Sep2025 + +The LAMMPS-GUI sources used to be included in LAMMPS but they are now +hosted in their own git repository at +https://github.com/akohlmey/lammps-gui/ and the corresponding online +documentation is at https://lammps-gui.lammps.org/ + GJF formulation in fix langevin ------------------------------- diff --git a/doc/src/Developer_code_design.rst b/doc/src/Developer_code_design.rst index 2cf116417ef..e38f843cdc3 100644 --- a/doc/src/Developer_code_design.rst +++ b/doc/src/Developer_code_design.rst @@ -27,11 +27,13 @@ then, we have begun to replace C-style constructs with equivalent C++ functionality. This was taken either from the C++ standard library or implemented as custom classes or functions. The goal is to improve readability of the code and to increase code reuse through abstraction -of commonly used functionality. +of commonly used functionality. In summer 2025, after the 22 July 2025 +stable release, the minimum required C++ language standard was raised to +C++17. .. note:: - Please note that as of spring 2023 there is still a sizable chunk of + Please note that as of summer 2025 there is still a sizable chunk of legacy code in LAMMPS that has not yet been refactored to reflect these style conventions in full. LAMMPS has a large code base and many contributors. There is also a hierarchy of precedence in which diff --git a/doc/src/Developer_notes.rst b/doc/src/Developer_notes.rst index 2935ddd0016..9a1b3899f60 100644 --- a/doc/src/Developer_notes.rst +++ b/doc/src/Developer_notes.rst @@ -248,7 +248,7 @@ caught by the LAMMPS ``main()`` program and then handled accordingly. The reason for this approach is to support applications, especially graphical applications like :ref:`LAMMPS-GUI `, that are linked to the LAMMPS library and have a mechanism to avoid that an error -in LAMMPS terminates the application. By catching the exceptions, the +in LAMMPS terminates the application. By catching the exceptions, the application can delete the failing LAMMPS class instance and create a new one to try again. In a similar fashion, the :doc:`LAMMPS Python module ` checks for this and then re-throws corresponding diff --git a/doc/src/Developer_org.rst b/doc/src/Developer_org.rst index 93632ae03fc..5ad8f949930 100644 --- a/doc/src/Developer_org.rst +++ b/doc/src/Developer_org.rst @@ -28,7 +28,7 @@ The ``lib`` directory contains the source code for several supporting libraries or files with configuration settings to use globally installed libraries, that are required by some optional packages. They may include python scripts that can transparently download additional source -code on request. Each subdirectory, like ``lib/poems`` or ``lib/gpu``, +code on request. Each subdirectory, like ``lib/colvars`` or ``lib/gpu``, contains the source files, some of which are in different languages such as Fortran or CUDA. These libraries included in the LAMMPS build, if the corresponding package is installed. diff --git a/doc/src/Developer_platform.rst b/doc/src/Developer_platform.rst index 9b05299146d..ad8899478aa 100644 --- a/doc/src/Developer_platform.rst +++ b/doc/src/Developer_platform.rst @@ -49,6 +49,16 @@ Platform information functions File and path functions and global constants ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ +Since we are requiring C++17 to compile LAMMPS, you can also make use of +the functionality of the `C++ filesystem library +`_. The following +functions are in part convenience functions or emulate the behavior of +similar Python functions or Unix shell commands. Please note that the +you need to use the ``string()`` member function of the +`std::filesystem::path class +`_ to get access +to the path as a C++ string class instance. + .. doxygenvariable:: filepathsep :project: progguide @@ -61,6 +71,9 @@ File and path functions and global constants .. doxygenfunction:: path_basename :project: progguide +.. doxygenfunction:: path_dirname + :project: progguide + .. doxygenfunction:: path_join :project: progguide @@ -73,12 +86,6 @@ File and path functions and global constants .. doxygenfunction:: disk_free :project: progguide -.. doxygenfunction:: path_is_directory - :project: progguide - -.. doxygenfunction:: current_directory - :project: progguide - .. doxygenfunction:: list_directory :project: progguide diff --git a/doc/src/Developer_updating.rst b/doc/src/Developer_updating.rst index 8dec2c31559..364c0e6ea0c 100644 --- a/doc/src/Developer_updating.rst +++ b/doc/src/Developer_updating.rst @@ -335,7 +335,7 @@ Use of "override" instead of "virtual" .. versionchanged:: 17Feb2022 -Since LAMMPS requires C++11, we switched to use the "override" keyword +Since LAMMPS requires C++17, we switched to use the "override" keyword instead of "virtual" to indicate polymorphism in derived classes. This allows the C++ compiler to better detect inconsistencies when an override is intended or not. Please note that "override" has to be diff --git a/doc/src/Errors_details.rst b/doc/src/Errors_details.rst index db75259c7ba..c399cd1878e 100644 --- a/doc/src/Errors_details.rst +++ b/doc/src/Errors_details.rst @@ -145,7 +145,7 @@ propagate. So-called :doc:`"soft-core" potentials ` or the :doc:`"soft" repulsive-only pair style ` are less prone for this behavior (depending on the settings in use) and can be used at the beginning of a simulation. Also, single precision numbers can -overflow much faster, so for the GPU or INTEL package it may be +overflow much faster, so for the GPU, KOKKOS, or INTEL package it may be beneficial to run with double precision initially before switching to mixed or single precision for faster execution when the system has relaxed. @@ -321,9 +321,10 @@ completely different format. Illegal variable command: expected X arguments but found Y ---------------------------------------------------------- -This error indicates that a variable command has the wrong number of -arguments. A common reason for this is that the variable expression has -whitespace, but is not enclosed in single or double quotes. +This error indicates that a variable command has either incorrectly +formatted arguments or the wrong number of arguments. A common reason +for this is that a variable expression contains whitespace, but is not +enclosed in single or double quotes. To explain, the LAMMPS input parser reads and processes lines. The resulting line is broken down into "words". Those are usually @@ -331,11 +332,12 @@ individual commands, labels, names, and values separated by whitespace (a space or tab character). For "words" that may contain whitespace, they have to be enclosed in single (') or double (") quotes. The parser will then remove the outermost pair of quotes and pass that string as -"word" to the variable command. +single argument to the variable command. Thus missing quotes or accidental extra whitespace will trigger this error because the unquoted whitespace will result in the text being -broken into more "words", i.e. the variable expression being split. +broken into more "words" than expected, i.e. the variable expression +being split. .. _err0004: @@ -1002,7 +1004,7 @@ There are multiple ways to get into contact and report your issue. In order of preference there are: - Submit a bug report `issue in the LAMMPS GitHub - ` repository + `_ repository - Post a message in the "LAMMPS Development" forum in the `MatSci Community Discourse `_ - Send an email to ``developers@lammps.org`` diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst index d1318ceffed..008ee26ae02 100644 --- a/doc/src/Errors_messages.rst +++ b/doc/src/Errors_messages.rst @@ -140,11 +140,6 @@ Please also see the page with :doc:`Warning messages `. Sum of atoms across processors does not equal initial total count. This is probably because you have lost some atoms. -*Atom in too many rigid bodies - boost MAXBODY* - Fix poems has a parameter MAXBODY (in fix_poems.cpp) which determines - the maximum number of rigid bodies a single atom can belong to (i.e. a - multibody joint). The bodies you have defined exceed this limit. - *Atom sort did not operate correctly* This is an internal LAMMPS error. Please report it to the developers. @@ -635,10 +630,6 @@ Please also see the page with :doc:`Warning messages `. The specified file cannot be opened. Check that the path and name are correct. -*Cannot open fix poems file %s* - The specified file cannot be opened. Check that the path and name are - correct. - *Cannot open fix print file %s* The output file generated by the fix print command cannot be opened @@ -1435,9 +1426,6 @@ Please also see the page with :doc:`Warning messages `. *Could not find fix group ID* A group ID used in the fix command does not exist. -*Could not find fix poems group ID* - A group ID used in the fix poems command does not exist. - *Could not find fix recenter group ID* A group ID used in the fix recenter command does not exist. @@ -1570,10 +1558,6 @@ Please also see the page with :doc:`Warning messages `. The command is accessing a vector added by the fix property/atom command, that does not exist. -*Cyclic loop in joint connections* - Fix poems cannot (yet) work with coupled bodies whose joints connect - the bodies in a ring (or cycle). - *Degenerate lattice primitive vectors* Invalid set of 3 lattice vectors for lattice command. @@ -2623,9 +2607,6 @@ Please also see the page with :doc:`Warning messages `. *Input line quote not followed by white-space* An end quote must be followed by white-space. -*Insufficient Jacobi rotations for POEMS body* - Eigensolve for rigid body was not sufficiently accurate. - *Insufficient Jacobi rotations for body nparticle* Eigensolve for rigid body was not sufficiently accurate. @@ -3641,10 +3622,6 @@ Please also see the page with :doc:`Warning messages `. *Overlapping small/large in pair colloid* This potential is infinite when there is an overlap. -*POEMS fix must come before NPT/NPH fix* - NPT/NPH fix must be defined in input script after all poems fixes, - else the fix contribution to the pressure virial is incorrect. - *PPPM can only currently be used with comm_style brick* This is a current restriction in LAMMPS. @@ -4382,11 +4359,6 @@ Please also see the page with :doc:`Warning messages `. to encompass the max distance printed when the fix rigid/small command was invoked. -*Rigid body has degenerate moment of inertia* - Fix poems will only work with bodies (collections of atoms) that have - non-zero principal moments of inertia. This means they must be 3 or - more non-collinear atoms, even with joint atoms removed. - *Rigid fix must come before NPT/NPH fix* NPT/NPH fix must be defined in input script after all rigid fixes, else the rigid fix contribution to the pressure virial is @@ -4712,9 +4684,6 @@ Please also see the page with :doc:`Warning messages `. The fix shake command cannot list more masses than there are atom types. -*Too many molecules for fix poems* - The limit is 2\^31 = ~2 billion molecules. - *Too many molecules for fix rigid* The limit is 2\^31 = ~2 billion molecules. @@ -4744,10 +4713,6 @@ Please also see the page with :doc:`Warning messages `. The number of bond, angle, etc types exceeds the system setting. See the create_box or read_data command for how to specify these values. -*Tree structure in joint connections* - Fix poems cannot (yet) work with coupled bodies whose joints connect - the bodies in a tree structure. - *Trying to build an occasional neighbor list before initialization completed* This is not allowed. Source code caller needs to be modified. diff --git a/doc/src/Errors_warnings.rst b/doc/src/Errors_warnings.rst index 3f18ddd2cad..0ef312a1666 100644 --- a/doc/src/Errors_warnings.rst +++ b/doc/src/Errors_warnings.rst @@ -375,9 +375,6 @@ Please also see the page with :doc:`Error messages ` *More than one compute orientorder/atom* It is not efficient to use compute orientorder/atom more than once. -*More than one fix poems* - It is not efficient to use fix poems more than once. - *More than one fix rigid* It is not efficient to use fix rigid more than once. @@ -408,11 +405,6 @@ Please also see the page with :doc:`Error messages ` If you are not using a fix like nve, nvt, npt then atom velocities and coordinates will not be updated during timestepping. -*No joints between rigid bodies, use fix rigid instead* - The bodies defined by fix poems are not connected by joints. POEMS - will integrate the body motion, but it would be more efficient to use - fix rigid. - *Not using real units with pair reaxff* This is most likely an error, unless you have created your own ReaxFF parameter file in a different set of units. diff --git a/doc/src/Examples.rst b/doc/src/Examples.rst index d80fc8aa4cc..322b11f1abb 100644 --- a/doc/src/Examples.rst +++ b/doc/src/Examples.rst @@ -43,11 +43,11 @@ Lists of both kinds of directories are given below. Lowercase directories --------------------- -+-------------+------------------------------------------------------------------+ -| accelerate | run with various acceleration options (OpenMP, GPU, Phi) | +-------------+------------------------------------------------------------------+ | airebo | polyethylene with AIREBO potential | +-------------+------------------------------------------------------------------+ +| amoeba | small water and bio models with AMOEBA and HIPPO potentials | ++-------------+------------------------------------------------------------------+ | atm | Axilrod-Teller-Muto potential example | +-------------+------------------------------------------------------------------+ | balance | dynamic load balancing, 2d system | @@ -78,14 +78,18 @@ Lowercase directories +-------------+------------------------------------------------------------------+ | ellipse | ellipsoidal particles in spherical solvent, 2d system | +-------------+------------------------------------------------------------------+ +| fire | examples for using minimization styles fire and quickmin | ++-------------+------------------------------------------------------------------+ | flow | Couette and Poiseuille flow in a 2d channel | +-------------+------------------------------------------------------------------+ | friction | frictional contact of spherical asperities between 2d surfaces | +-------------+------------------------------------------------------------------+ -| mc | Monte Carlo features via fix gcmc, widom and other commands | +| gjf | examples for Gronbech-Jensen thermostats with large time step | +-------------+------------------------------------------------------------------+ | granregion | use of fix wall/region/gran as boundary on granular particles | +-------------+------------------------------------------------------------------+ +| grid | use of commands which overlay grids on the simulation domain | ++-------------+------------------------------------------------------------------+ | hugoniostat | Hugoniostat shock dynamics | +-------------+------------------------------------------------------------------+ | hyper | global and local hyperdynamics of diffusion on Pt surface | @@ -94,16 +98,22 @@ Lowercase directories +-------------+------------------------------------------------------------------+ | kim | use of potentials from the `OpenKIM Repository `_ | +-------------+------------------------------------------------------------------+ +| mc | Monte Carlo features via fix gcmc, widom and other commands | ++-------------+------------------------------------------------------------------+ | mdi | use of the MDI package and MolSSI MDI code coupling library | +-------------+------------------------------------------------------------------+ | meam | MEAM test for SiC and shear (same as shear examples) | +-------------+------------------------------------------------------------------+ | melt | rapid melt of 3d LJ system | +-------------+------------------------------------------------------------------+ +| mesh | create_atoms mesh command examples | ++-------------+------------------------------------------------------------------+ | micelle | self-assembly of small lipid-like molecules into 2d bilayers | +-------------+------------------------------------------------------------------+ | min | energy minimization of 2d LJ melt | +-------------+------------------------------------------------------------------+ +| mliap | examples for using several bundled ML-IAP potentials | ++-------------+------------------------------------------------------------------+ | msst | MSST shock dynamics | +-------------+------------------------------------------------------------------+ | multi | multi neighboring for systems with large interaction disparities | @@ -114,6 +124,8 @@ Lowercase directories +-------------+------------------------------------------------------------------+ | nemd | non-equilibrium MD of 2d sheared system | +-------------+------------------------------------------------------------------+ +| numdiff | get forces, virial, and Born matrix from numerical differences | ++-------------+------------------------------------------------------------------+ | obstacle | flow around two voids in a 2d channel | +-------------+------------------------------------------------------------------+ | peptide | dynamics of a small solvated peptide chain (5-mer) | @@ -130,7 +142,9 @@ Lowercase directories +-------------+------------------------------------------------------------------+ | rdf-adf | computing radial and angle distribution functions for water | +-------------+------------------------------------------------------------------+ -| reax | RDX and TATB models using the ReaxFF | +| reaxff | RDX and TATB models and more using ReaxFF | ++-------------+------------------------------------------------------------------+ +| replicate | use of replicate command | +-------------+------------------------------------------------------------------+ | rerun | use of rerun and read_dump commands | +-------------+------------------------------------------------------------------+ @@ -144,20 +158,32 @@ Lowercase directories +-------------+------------------------------------------------------------------+ | srd | stochastic rotation dynamics (SRD) particles as solvent | +-------------+------------------------------------------------------------------+ +| steinhardt | Steinhardt-Nelson Q_l and W_l parameters using orientorder/atom | ++-------------+------------------------------------------------------------------+ | streitz | use of Streitz/Mintmire potential with charge equilibration | +-------------+------------------------------------------------------------------+ | stress_vcm | removing binned rigid body motion from binned stress profile | +-------------+------------------------------------------------------------------+ | tad | temperature-accelerated dynamics of vacancy diffusion in bulk Si | +-------------+------------------------------------------------------------------+ +| tersoff | regression test input for Tersoff potential variants | ++-------------+------------------------------------------------------------------+ | threebody | regression test input for a variety of manybody potentials | +-------------+------------------------------------------------------------------+ | tracker | track interactions in LJ melt | +-------------+------------------------------------------------------------------+ +| triclinic | general triclinic simulation boxes versus orthogonal boxes | ++-------------+------------------------------------------------------------------+ +| ttm | two-temperature model examples | ++-------------+------------------------------------------------------------------+ | vashishta | use of the Vashishta potential | +-------------+------------------------------------------------------------------+ | voronoi | Voronoi tesselation via compute voronoi/atom command | +-------------+------------------------------------------------------------------+ +| wall | use of reflective walls with different stochastic models | ++-------------+------------------------------------------------------------------+ +| yaml | demonstrates use of yaml thermo and dump styles | ++-------------+------------------------------------------------------------------+ Here is how you can run and visualize one of the sample problems: @@ -207,10 +233,14 @@ Uppercase directories +------------+--------------------------------------------------------------------------------------------------+ | KAPPA | compute thermal conductivity via several methods | +------------+--------------------------------------------------------------------------------------------------+ +| LEPTON | use of fix efield/lepton | ++------------+--------------------------------------------------------------------------------------------------+ | MC-LOOP | using LAMMPS in a Monte Carlo mode to relax the energy of a system in a input script loop | +------------+--------------------------------------------------------------------------------------------------+ | PACKAGES | examples for specific packages and contributed commands | +------------+--------------------------------------------------------------------------------------------------+ +| QUANTUM | how to use LAMMPS in tandem with several quantum codes via the MDI code coupling library | ++------------+--------------------------------------------------------------------------------------------------+ | SPIN | examples for features of the SPIN package | +------------+--------------------------------------------------------------------------------------------------+ | UNITS | examples that run the same simulation in lj, real, metal units | diff --git a/doc/src/Fortran.rst b/doc/src/Fortran.rst index ddd1c9f9da7..34bb5b9fedd 100644 --- a/doc/src/Fortran.rst +++ b/doc/src/Fortran.rst @@ -376,6 +376,8 @@ of the contents of the :f:mod:`LIBLAMMPS` Fortran interface to LAMMPS. :ftype get_os_info: subroutine :f config_has_mpi_support: :f:func:`config_has_mpi_support` :ftype config_has_mpi_support: function + :f config_has_omp_support: :f:func:`config_has_omp_support` + :ftype config_has_omp_support: function :f config_has_gzip_support: :f:func:`config_has_gzip_support` :ftype config_has_gzip_support: function :f config_has_png_support: :f:func:`config_has_png_support` @@ -2317,6 +2319,18 @@ Procedures Bound to the :f:type:`lammps` Derived Type -------- +.. f:function:: config_has_omp_support() + + This function is used to query whether LAMMPS was compiled with OpenMP enabled. + + .. versionadded:: 10Sep2025 + + :to: :cpp:func:`lammps_config_has_omp_support` + :r has_omp: ``.TRUE.`` when compiled with OpenMP enabled, ``.FALSE.`` if not. + :rtype has_omp: logical + +-------- + .. f:function:: config_has_gzip_support() Check if the LAMMPS library supports reading or writing compressed @@ -2406,7 +2420,7 @@ Procedures Bound to the :f:type:`lammps` Derived Type retrieved via :f:func:`get_last_error_message`. This allows to restart a calculation or delete and recreate the LAMMPS instance when a C++ exception occurs. One application of using exceptions this way - is the :ref:`lammps_gui`. + is `LAMMPS-GUI `_ :to: :cpp:func:`lammps_config_has_exceptions` :r has_exceptions: diff --git a/doc/src/Howto_cmake.rst b/doc/src/Howto_cmake.rst index 64acee47dd9..55f3c9f4add 100644 --- a/doc/src/Howto_cmake.rst +++ b/doc/src/Howto_cmake.rst @@ -27,13 +27,15 @@ selected examples. Please see the chapter about :doc:`building LAMMPS ` for descriptions of specific flags and options for LAMMPS in general and for specific packages. +.. versionchanged:: 10Sep2025 + CMake can be used through either the command-line interface (CLI) program ``cmake`` (or ``cmake3``), a text mode interactive user interface (TUI) program ``ccmake`` (or ``ccmake3``), or a graphical user interface (GUI) program ``cmake-gui``. All of them are portable software available on all supported platforms and can be used -interchangeably. As of LAMMPS version 2 August 2023, the minimum -required CMake version is 3.16. +interchangeably. Since LAMMPS version 10Sep2025, the minimum +required CMake version is 3.20. All details about features and settings for CMake are in the `CMake online documentation `_. We focus diff --git a/doc/src/Howto_lammps_gui.rst b/doc/src/Howto_lammps_gui.rst index 4604c8aa76d..40aec529ce1 100644 --- a/doc/src/Howto_lammps_gui.rst +++ b/doc/src/Howto_lammps_gui.rst @@ -5,10 +5,8 @@ Using LAMMPS-GUI :align: center :scale: 75% -.. versionchanged:: TBD +.. versionchanged:: 10Sep2025 This page used to contain the documentation for LAMMPS-GUI. LAMMPS-GUI, -however, is no longer bundled with LAMMPS and has now its own git -repository at https://github.com/akohlmey/lammps-gui/ - -The documentation for LAMMPS-GUI has moved to https://lammps-gui.lammps.org/ +however, is no longer bundled with LAMMPS and its documentation has +moved to https://lammps-gui.lammps.org/ diff --git a/doc/src/Howto_viz.rst b/doc/src/Howto_viz.rst index ff24ba51c23..0166f1170e4 100644 --- a/doc/src/Howto_viz.rst +++ b/doc/src/Howto_viz.rst @@ -15,12 +15,12 @@ choices among them. The :doc:`dump image ` and :doc:`dump movie ` styles can output internally rendered images or convert them to a movie during the MD run. It is also possible to create visualizations from -LAMMPS inputs or restart file with `LAMMPS-GUI `_, -which uses the :doc:`dump image ` command internally. -The ``Snapshot Image Viewer`` can be used to -adjust the visualization of the system interactively and then export -the corresponding LAMMPS commands to the clipboard to be inserted -into input files. +LAMMPS inputs or restart file with `LAMMPS-GUI +`_, which uses the :doc:`dump image +` command internally. The ``Snapshot Image Viewer`` in +LAMMPS-GUI can be used to adjust the visualization settings of the +current system interactively and then export the corresponding LAMMPS +commands to the clipboard to be inserted into an input file. Programs included with LAMMPS as auxiliary tools can convert between LAMMPS format files and other formats. See the :doc:`Tools diff --git a/doc/src/Intro_features.rst b/doc/src/Intro_features.rst index a39878a7d03..d7b3af38a57 100644 --- a/doc/src/Intro_features.rst +++ b/doc/src/Intro_features.rst @@ -89,7 +89,7 @@ commands) * coarse-grained potentials: DPD, GayBerne, REsquared, colloidal, DLVO, oxDNA / oxRNA, SPICA * mesoscopic potentials: granular, Peridynamics, SPH, mesoscopic tubular potential (MESONT) * semi-empirical potentials: multi-ion generalized pseudopotential theory (MGPT), second moment tight binding + QEq (SMTB-Q) -* electron force field (eFF, AWPMD) +* electron force field (eFF) * bond potentials: harmonic, FENE, Morse, nonlinear, Class II (COMPASS), quartic (breakable), tabulated, scripted * angle potentials: harmonic, CHARMM, cosine, cosine/squared, cosine/periodic, Class II (COMPASS), tabulated, scripted * dihedral potentials: harmonic, CHARMM, multi-harmonic, helix, Class II (COMPASS), OPLS, tabulated, scripted @@ -233,8 +233,6 @@ classical MD options: * :doc:`real-time visualization and interactive MD `, :doc:`built-in renderer for images and movies ` * calculate :doc:`virtual diffraction patterns ` * calculate :doc:`finite temperature phonon dispersion ` and the :doc:`dynamical matrix of minimized structures ` -* :doc:`atom-to-continuum coupling ` with finite elements -* coupled rigid body integration via the :doc:`POEMS ` library * :doc:`QM/MM coupling ` * Monte Carlo via :doc:`GCMC ` and :doc:`tfMC ` and :doc:`atom swapping ` * :doc:`path-integral molecular dynamics (PIMD) ` and :doc:`this as well ` diff --git a/doc/src/Intro_portability.rst b/doc/src/Intro_portability.rst index 564cdc47f4a..27093bd060e 100644 --- a/doc/src/Intro_portability.rst +++ b/doc/src/Intro_portability.rst @@ -11,9 +11,16 @@ or Python or MATLAB. Programming language standards ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -Most of the C++ code currently requires a compiler compatible with the -C++11 standard, the KOKKOS package currently requires C++17. Most of -the Python code is written to be compatible with Python 3.6 or later. +.. versionchanged:: 10Sep2025 + +The C++ code in LAMMPS currently requires a compiler that is compatible +with the C++17 standard. The Kokkos library used for the KOKKOS +package currently also requires at least C++17. If your compilers are not +compatible and you cannot upgrade, please use LAMMPS version 22 July 2025, +which requires only C++11 as the minimum C++ standard. + +Most of the Python code in LAMMPS is written to be compatible with Python +3.6 and later. .. deprecated:: 2Apr2025 @@ -25,12 +32,17 @@ Python 3, please notify the LAMMPS developers. Build systems ^^^^^^^^^^^^^ -LAMMPS can be compiled from source code using a (traditional) build -system based on shell scripts, a few shell utilities (grep, sed, cat, -tr) and the GNU make program. This requires running within a Bourne -shell (``/bin/sh`` or ``/bin/bash``). Alternatively, a build system -with different back ends can be created using CMake. CMake must be -at least version 3.16. +LAMMPS can be compiled from source code using the cross-platform CMake +system. CMake must be at least version 3.20. Alternatively, using a +(traditional) build system based on shell scripts, a few shell utilities +(grep, sed, cat, tr) and the GNU make program. This requires running +within a Bourne shell (``/bin/sh`` or ``/bin/bash``). + +.. versionchanged:: 10Sep2025 + +The traditional GNU make based build system no longer supports all +packages. Details can be found in the :doc:`package specific build +instructions `. Operating systems ^^^^^^^^^^^^^^^^^ @@ -65,13 +77,17 @@ and the Intel compilers have been successfully used on Linux, macOS, and Windows. Also, the Nvidia HPC SDK (formerly PGI compilers) will compile LAMMPS (tested on Linux). +.. versionchanged:: 10Sep2025 + +The GNU compilers *before* version 9.3 have known problems with supporting +C++17 and thus are **not** recommended to build LAMMPS. + CPU architectures ^^^^^^^^^^^^^^^^^ The primary CPU architecture for running LAMMPS is 64-bit x86, but also -64-bit ARM and PowerPC (64-bit, Little Endian) are currently regularly -tested. Further architectures are tested by Linux distributions that -bundle LAMMPS. +64-bit ARM is currently regularly tested. Further architectures are tested +by Linux distributions that bundle LAMMPS. Portability compliance ^^^^^^^^^^^^^^^^^^^^^^ diff --git a/doc/src/Library.rst b/doc/src/Library.rst index 5bf04d9936a..86266b5ad75 100644 --- a/doc/src/Library.rst +++ b/doc/src/Library.rst @@ -93,28 +93,29 @@ run LAMMPS in serial mode. .. admonition:: Using the C library interface as a plugin :class: note - Rather than including the C library interface directly using the - ``library.h`` header file and link to the LAMMPS (static or shared) - library at compile time, you can use the ``liblammpsplugin.h`` header - file and the ``liblammpsplugin.c`` C code in the - ``examples/COUPLE/plugin`` folder for an interface to LAMMPS that is - largely identical to the regular library interface, only that it will - load a LAMMPS shared library file at runtime. This can be useful for - applications where the interface to LAMMPS would be an optional - feature or where you would like to load different version of the - LAMMPS library (e.g. an updated one) without replacing the executable. - The :ref:`LAMMPS-GUI ` is an example for such a program. - It has its own wrapper that supports both modes and they can be - changed at compile time. + Rather than including the C library interface directly including the + ``library.h`` header file and linking to the LAMMPS (static or + shared) library at compile time, you can dynamically load LAMMPS at + runtime, provided you compiled LAMMPS using a shared library or DLL. + The ``liblammpsplugin.h`` header file and the ``liblammpsplugin.c`` C + code in the ``examples/COUPLE/plugin`` folder for an interface to + LAMMPS that is largely identical to the regular library interface, + only that it will load a LAMMPS shared library file at runtime. This + can be useful for applications where the interface to LAMMPS would be + an optional feature or where you would like to load different versions + of the LAMMPS library (e.g. an updated one) without replacing the + executable. The :ref:`LAMMPS-GUI ` is an example for + such an application. It has a wrapper class that supports both modes + and which is used can be changed at compile time. .. warning:: No checks are made on the arguments of the function calls of the C library interface. *All* function arguments must be non-NULL unless - *explicitly* allowed, and must point to consistent and valid data. Buffers - for storing returned data must be allocated to a suitable size. - Passing invalid or unsuitable information will likely cause crashes - or corrupt data. + *explicitly* allowed, and must point to consistent and valid data. + Buffers for storing returned data must be allocated to a suitable + size. Passing invalid or unsuitable information will likely cause + crashes or corrupt data. ------------------------------ diff --git a/doc/src/Library_config.rst b/doc/src/Library_config.rst index 481edcee7c5..22b0211c02c 100644 --- a/doc/src/Library_config.rst +++ b/doc/src/Library_config.rst @@ -6,6 +6,7 @@ This section documents the following functions: - :cpp:func:`lammps_version` - :cpp:func:`lammps_get_os_info` - :cpp:func:`lammps_config_has_mpi_support` +- :cpp:func:`lammps_config_has_omp_support` - :cpp:func:`lammps_config_has_gzip_support` - :cpp:func:`lammps_config_has_png_support` - :cpp:func:`lammps_config_has_jpeg_support` @@ -89,6 +90,11 @@ approach. ----------------------- +.. doxygenfunction:: lammps_config_has_omp_support + :project: progguide + +----------------------- + .. doxygenfunction:: lammps_config_has_gzip_support :project: progguide diff --git a/doc/src/Manual.rst b/doc/src/Manual.rst index 17e61c97bec..c8ada64aeb3 100644 --- a/doc/src/Manual.rst +++ b/doc/src/Manual.rst @@ -96,14 +96,13 @@ User Guide Install Build Run_head + Errors Commands - Packages Speed + Packages + Tools Howto Examples - Tools - Errors - .. _programmer_documentation: @@ -142,7 +141,6 @@ Command Reference dihedrals impropers dumps - fix_modify_atc_commands Bibliography ****************** diff --git a/doc/src/Modify_requirements.rst b/doc/src/Modify_requirements.rst index 850fbf95c1f..e807bd185ae 100644 --- a/doc/src/Modify_requirements.rst +++ b/doc/src/Modify_requirements.rst @@ -166,20 +166,23 @@ out your new feature. Programming language standards (strict) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -The core of LAMMPS is written in C++11 in a style that can be mostly +The core of LAMMPS is written in C++17 in a style that can be mostly described as "C with classes". Advanced C++ features like operator overloading or excessive use of templates are avoided with the intent to keep the code readable to programmers that have limited C++ programming experience. C++ constructs are acceptable when they help improve the readability and reliability of the code, e.g. when using the `std::string` class instead of manipulating pointers and calling the -string functions of the C library. In addition, a collection of +string functions of the C library or when using `auto` to avoid +redundant data type specifications. In addition, a collection of convenient :doc:`utility functions and classes ` for recurring tasks and a collection of :doc:`platform neutral functions -` for improved portability are provided. -Contributions with code requiring more recent C++ standards are only -accepted as packages with the post C++11 standard code confined to the -package so that it is optional. +` for improved portability are provided. Containers +from C++ standard library have to be used with caution, but +`std::vector` can be useful and is compatible with efficient +communication via MPI. Contributions with code requiring more recent +C++ standards are only accepted as packages with the post C++17 standard +code confined to the package so that it is optional. Included Fortran code has to be compatible with the Fortran 2003 standard. Since not all platforms supported by LAMMPS provide good diff --git a/doc/src/Modify_style.rst b/doc/src/Modify_style.rst index c205be4cd9f..853a5c9d57d 100644 --- a/doc/src/Modify_style.rst +++ b/doc/src/Modify_style.rst @@ -158,7 +158,7 @@ Miscellaneous standards (varied) :cpp:func:`utils::logmesg() ` convenience function where possible. -- Usage of C++11 `virtual`, `override`, `final` keywords: Please +- Usage of C++ `virtual`, `override`, `final` keywords: Please follow the `C++ Core Guideline C.128 `_. That means, you should only use `virtual` to declare a new virtual diff --git a/doc/src/Packages.rst b/doc/src/Packages.rst index 75c9449b42f..47d4f8e2299 100644 --- a/doc/src/Packages.rst +++ b/doc/src/Packages.rst @@ -1,18 +1,41 @@ -Available optional packages -*************************** +Optional packages +***************** -This section gives an overview of the optional packages that extend -LAMMPS' functionality. Packages are groups of files that enable a -specific set of features. For example, force fields for molecular -systems or rigid-body constraints are in packages. You can see the list -of all packages and "make" commands to manage them by typing "make -package" from within the src directory of the LAMMPS distribution. The -list of packages that are included in a specific LAMMPS executable can -be displayed by :doc:`running LAMMPS with the "-h" flag. ` +This section gives an overview of the optional packages included in the +LAMMPS distribution that extend LAMMPS' functionality. Packages are +groups of files that enable a specific set of features. For example, +force fields for molecular systems or rigid-body constraints are in +packages. You can see the list of all packages and "make" commands to +manage them by typing "make package" from within the src directory of +the LAMMPS distribution. The list of packages that are included in a +specific LAMMPS executable can be displayed by :doc:`running LAMMPS with +the "-h" flag. ` The :doc:`Build package ` page gives general info on how to install and uninstall packages as part of the LAMMPS build process. +.. admonition:: External packages + :class: note + + In addition to packages included with LAMMPS there also are packages + that are distributed independently and separate from LAMMPS. Some of + them are part of a modified fork of the LAMMPS repository, others are + add-on files that have to be integrated into the LAMMPS distribution + first. The LAMMPS developers have in most cases no direct knowledge + of those packages and which new commands and modifications to LAMMPS + they contain. Since LAMMPS is :doc:`open source under the GPL-v2 + license `, there is no requirement to tell us about + it or integrated them back into LAMMPS. Thus you have to contact the + developers of those individual packages in case of questions or + problems. + + As the LAMMPS internal code structure is sometimes changing, those + external packages may need to be updated to remain compatible with + the latest LAMMPS versions. The LAMMPS Programmer's Guide part + contains a section with :doc:`notes for updating code written for + older LAMMPS versions ` which explains + significant changes and how to update the corresponding code. + Below is the list of packages that are included in the LAMMPS distribution. The link for each package name gives more details. @@ -60,16 +83,6 @@ whether an extra library is needed to build and use the package: - :doc:`Howto spherical ` - ellipse - no - * - :ref:`ATC ` - - Atom-to-Continuum coupling - - :doc:`fix atc ` - - ``PACKAGES/atc`` - - int - * - :ref:`AWPMD ` - - wave packet MD - - :doc:`pair_style awpmd/cut ` - - ``PACKAGES/awpmd`` - - int * - :ref:`BOCS ` - BOCS bottom up coarse graining - :doc:`fix bocs ` @@ -400,11 +413,6 @@ whether an extra library is needed to build and use the package: - :doc:`fix plumed ` - ``PACKAGES/plumed`` - ext - * - :ref:`POEMS ` - - coupled rigid body motion - - :doc:`fix poems ` - - rigid - - int * - :ref:`PTM ` - Polyhedral Template Matching - :doc:`compute ptm/atom ` diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 83f0263a79e..b571ea15d81 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -30,8 +30,6 @@ gives those details. * :ref:`AMOEBA ` * :ref:`APIP ` * :ref:`ASPHERE ` - * :ref:`ATC ` - * :ref:`AWPMD ` * :ref:`BOCS ` * :ref:`BODY ` * :ref:`BPM ` @@ -98,7 +96,6 @@ gives those details. * :ref:`PHONON ` * :ref:`PLUGIN ` * :ref:`PLUMED ` - * :ref:`POEMS ` * :ref:`PTM ` * :ref:`PYTHON ` * :ref:`QEQ ` @@ -267,63 +264,6 @@ particle models including ellipsoids, 2d lines, and 3d triangles. ---------- -.. _PKG-ATC: - -ATC package ----------------- - -**Contents:** - -ATC stands for atoms-to-continuum. This package implements a -:doc:`fix atc ` command to either couple molecular dynamics -with continuum finite element equations or perform on-the-fly -conversion of atomic information to continuum fields. - -**Authors:** Reese Jones, Jeremy Templeton, Jon Zimmerman (Sandia). - -**Install:** - -This package has :ref:`specific installation instructions ` on the -:doc:`Build extras ` page. The ATC package requires that -also the :ref:`MANYBODY ` package is installed. - -**Supporting info:** - -* ``src/ATC``: filenames -> commands -* ``src/ATC/README`` -* :doc:`fix atc ` -* ``examples/PACKAGES/atc`` -* https://www.lammps.org/pictures.html#atc - ----------- - -.. _PKG-AWPMD: - -AWPMD package ------------------- - -**Contents:** - -AWPMD stands for Antisymmetrized Wave Packet Molecular Dynamics. This -package implements an atom, pair, and fix style which allows electrons -to be treated as explicit particles in a classical molecular dynamics -model. - -**Author:** Ilya Valuev (JIHT, Russia). - -**Install:** - -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. - -**Supporting info:** - -* ``src/AWPMD``: filenames -> commands -* ``src/AWPMD/README`` -* :doc:`pair_style awpmd/cut ` -* ``examples/PACKAGES/awpmd`` - ----------- - .. _PKG-BOCS: BOCS package @@ -2412,35 +2352,6 @@ as a plugin to avoid licensing conflicts when distributing binaries. ---------- -.. _PKG-POEMS: - -POEMS package -------------- - -**Contents:** - -A fix that wraps the Parallelizable Open source Efficient Multibody -Software (POEMS) library, which is able to simulate the dynamics of -articulated body systems. These are systems with multiple rigid -bodies (collections of particles) whose motion is coupled by -connections at hinge points. - -**Author:** Rudra Mukherjee (JPL) while at RPI. - -**Install:** - -This package has :ref:`specific installation instructions ` on the :doc:`Build extras ` page. - -**Supporting info:** - -* ``src/POEMS``: filenames -> commands -* ``src/POEMS/README`` -* ``lib/poems/README`` -* :doc:`fix poems ` -* ``examples/rigid`` - ----------- - .. _PKG-PTM: PTM package diff --git a/doc/src/Speed_compare.rst b/doc/src/Speed_compare.rst index d59c37c34dd..1d613f2b6d8 100644 --- a/doc/src/Speed_compare.rst +++ b/doc/src/Speed_compare.rst @@ -40,10 +40,7 @@ section below for examples where this has been done. * The GPU package is often faster than the KOKKOS/CUDA package, when the number of atoms per GPU is on the smaller side. The crossover point, in terms of atoms/GPU at which the KOKKOS/CUDA package becomes faster - depends strongly on the pair style. For example, for a simple Lennard Jones - system the crossover (in single precision) is often about 50K-100K - atoms per GPU. When performing double precision calculations the - crossover point can be significantly smaller. + depends strongly on the pair style. * When using LAMMPS with multiple MPI ranks assigned to the same GPU, its performance depends to some extent on the available bandwidth between the CPUs and the GPU. This can differ significantly based on the @@ -95,14 +92,12 @@ section below for examples where this has been done. * OpenCL in the GPU package supports NVIDIA, AMD, and Intel GPUs at the *same time* and with the *same executable*. KOKKOS currently does not support OpenCL. -* The GPU package supports single precision floating point, mixed - precision floating point, and double precision floating point math on - the GPU. This must be chosen at compile time. KOKKOS currently only - supports double precision floating point math. Using single or mixed - precision (recommended) results in significantly improved performance - on consumer GPUs for some loss in accuracy (which is rather small with - mixed precision). Single and mixed precision support for KOKKOS is in - development (no ETA yet). +* Both the GPU package and the KOKKOS package support single precision + floating point, mixed precision floating point, and double precision + floating point math. This must be chosen at compile time. Using + single or mixed precision (recommended) results in significantly + improved performance on consumer GPUs for some loss in accuracy (which + is rather small with mixed precision). * Some pair styles (for example :doc:`snap `, :doc:`mliap ` or :doc:`reaxff ` in the KOKKOS package have seen extensive optimizations and specializations for GPUs and CPUs. diff --git a/doc/src/Speed_kokkos.rst b/doc/src/Speed_kokkos.rst index 49b1a361893..286b8a058b7 100644 --- a/doc/src/Speed_kokkos.rst +++ b/doc/src/Speed_kokkos.rst @@ -533,15 +533,10 @@ Generally speaking, the following rules of thumb apply: performance of a KOKKOS style is a bit slower than the OPENMP package. * When running large number of atoms per GPU, KOKKOS is typically faster - than the GPU package when compiled for double precision. The benefit - of using single or mixed precision with the GPU package depends - significantly on the hardware in use and the simulated system and pair - style. + than the GPU package when both are compiled for double precision. * When running on Intel Phi hardware, KOKKOS is not as fast as the INTEL package, which is optimized for x86 hardware (not just - from Intel) and compilation with the Intel compilers. The INTEL - package also can increase the vector length of vector instructions - by switching to single or mixed precision mode. + from Intel) and compilation with the Intel compilers. * The KOKKOS package by default assumes that you are using exactly one MPI rank per GPU. When trying to use multiple MPI ranks per GPU it is mandatory to enable `CUDA Multi-Process Service (MPS) @@ -560,9 +555,3 @@ Advanced Kokkos options There are other allowed options when building with the KOKKOS package that can improve performance or assist in debugging or profiling. They are explained on the :ref:`KOKKOS section of the build extras ` doc page, - -Restrictions -"""""""""""" - -Currently, there are no precision options with the KOKKOS package. All -compilation and computation is performed in double precision. diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst index d8a63ddbc29..100b053bd32 100644 --- a/doc/src/Tools.rst +++ b/doc/src/Tools.rst @@ -533,14 +533,14 @@ The file was provided by Alessandro Luigi Sellerio LAMMPS-GUI ---------- -.. versionchanged:: TBD +.. versionchanged:: 10Sep2025 LAMMPS-GUI is a graphical text editor customized for editing LAMMPS input files that is linked to the :ref:`LAMMPS C-library `. It used to be included with LAMMPS in the ``tools/lammps-gui`` folder, but it is now hosted in its own git -repository at https://github.com/akohlmey/lammps-gui/ -and the online documentation is at https://lammps-gui.lammps.org/ +repository at https://github.com/akohlmey/lammps-gui/ and the online +documentation is at https://lammps-gui.lammps.org/ It is still possible to compile :ref:`LAMMPS-GUI together with LAMMPS `. diff --git a/doc/src/atc_add_molecule.rst b/doc/src/atc_add_molecule.rst deleted file mode 100644 index 68330da2560..00000000000 --- a/doc/src/atc_add_molecule.rst +++ /dev/null @@ -1,48 +0,0 @@ -.. index:: fix_modify AtC add_molecule - -fix_modify AtC add_molecule command -=================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify add_molecule - -* AtC fixID = ID of :doc:`fix atc ` instance -* add_molecule = name of the AtC sub-command -* *small* or *large* = can be *small* if molecule size < cutoff radius, must be *large* otherwise -* tag = tag for tracking a molecule -* *group-ID* = LAMMPS defined group-ID - -Examples -"""""""" - -.. code-block:: LAMMPS - - group WATERGROUP type 1 2 - fix_modify AtC add_molecule small water WATERGROUP - -Description -""""""""""" - -Associates a tag with all molecules corresponding to a specified group. - -Restrictions -"""""""""""" - -None. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC add_species ` -- :doc:`fix_modify AtC remove_species ` -- :doc:`fix_modify AtC remove_molecule ` - -Default -""""""" - -None. diff --git a/doc/src/atc_add_species.rst b/doc/src/atc_add_species.rst deleted file mode 100644 index 3fc2bcb2d34..00000000000 --- a/doc/src/atc_add_species.rst +++ /dev/null @@ -1,49 +0,0 @@ -.. index:: fix_modify AtC add_species - -fix_modify AtC add_species command -================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify add_species - -* AtC fixID = ID of :doc:`fix atc ` instance -* add_species = name of the AtC sub-command -* tag = tag for tracking a species -* *group* or *type* = LAMMPS defined group or type of atoms -* ID = name of group or type number - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC add_species gold type 1 - group GOLDGROUP type 1 - fix_modify AtC add_species gold group GOLDGROUP - -Description -""""""""""" - -Associates a tag with all atoms of a specified type or within a specified group. - -Restrictions -"""""""""""" - -None. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC add_molecule ` -- :doc:`fix_modify AtC remove_species ` -- :doc:`fix_modify AtC remove_molecule ` - -Default -""""""" - -None. diff --git a/doc/src/atc_atom_element_map.rst b/doc/src/atc_atom_element_map.rst deleted file mode 100644 index f614e8f3501..00000000000 --- a/doc/src/atc_atom_element_map.rst +++ /dev/null @@ -1,46 +0,0 @@ -.. index:: fix_modify AtC atom_element_map - -fix_modify AtC atom_element_map command -======================================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify atom_element_map [] - -* AtC fixID = ID of :doc:`fix atc ` instance -* atom_element_map = name of the AtC sub-command -* *eulerian* or *lagrangian* = frame of reference -* frequency = frequency of updating atom-to-continuum maps based on the current configuration - (only for eulerian) - - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC atom_element_map eulerian 100 - -Description -""""""""""" - -Changes frame of reference from *eulerian* to *lagrangian* or vice versa -and sets the frequency for which the map from atoms to elements is -reformed and all the attendant data is recalculated. - -Restrictions -"""""""""""" - -Cannot change map type after initialization. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -*lagrangian* diff --git a/doc/src/atc_atom_weight.rst b/doc/src/atc_atom_weight.rst deleted file mode 100644 index 1e1d771ef12..00000000000 --- a/doc/src/atc_atom_weight.rst +++ /dev/null @@ -1,56 +0,0 @@ -.. index:: fix_modify AtC atom_weight - -fix_modify AtC atom_weight command -================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify atom_weight - -* AtC fixID = ID of :doc:`fix atc ` instance -* atom_weight = name of the AtC sub-command -* method = *constant* or *lattice* or *element* or *region* or *group* or *read_in* - - - *constant* : atoms in specified group are assigned the constant value given - - *lattice*\ : volume per atom for specified lattice type (e.g. fcc) and parameter - - *element*\ : element volume divided among atoms within element - - *region*\ : volume per atom determined based on the atom count in the MD regions and their volumes. Note: meaningful only if atoms completely fill all the regions. - - *group*\ : volume per atom determined based on the atom count in a group and its volume - - *node*\ : (undocumented) - - *node_element*\ : (undocumented) - - *read_in*\ : list of values for atoms are read-in from specified file - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC atom_weight constant myatoms 11.8 - fix_modify AtC atom_weight lattice - fix_modify AtC atom_weight read-in atm_wt_file.txt - -Description -""""""""""" - -Command for assigning the value of atomic weights used for atomic -integration in atom-continuum coupled simulations. - - -Restrictions -"""""""""""" - -The use of the lattice option requires a lattice type and parameter is already specified. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -*lattice* - diff --git a/doc/src/atc_atomic_charge.rst b/doc/src/atc_atomic_charge.rst deleted file mode 100644 index 12070433244..00000000000 --- a/doc/src/atc_atomic_charge.rst +++ /dev/null @@ -1,43 +0,0 @@ -.. index:: fix_modify AtC atomic_charge - -fix_modify AtC atomic_charge command -==================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify atomic_charge - -* AtC fixID = ID of :doc:`fix atc ` instance -* *include* or *omit* = switch to activate/deactivate inclusion of intrinsic atomic charge in ATC -* atomic_charge = name of the AtC sub-command - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC include atomic_charge - -Description -""""""""""" - -Determines whether AtC tracks the total charge as a finite element -field. - -Restrictions -"""""""""""" - -Required for: *electrostatics* - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -If the atom charge is defined, default is on, otherwise default is off. diff --git a/doc/src/atc_boundary_dynamics.rst b/doc/src/atc_boundary_dynamics.rst deleted file mode 100644 index 6b571f53d03..00000000000 --- a/doc/src/atc_boundary_dynamics.rst +++ /dev/null @@ -1,43 +0,0 @@ -.. index:: fix_modify AtC boundary_dynamics - -fix_modify AtC boundary_dynamics command -======================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify boundary_dynamics - -* AtC fixID = ID of :doc:`fix atc ` instance -* boundary_dynamics = name of the AtC sub-command -* *on* or *damped_harmonic* *prescribed* *coupled* *none* - - -Description -""""""""""" - -Sets different schemes for controlling boundary atoms. *on* will integrate -the boundary atoms using the velocity-verlet algorithm. *damped_harmonic* -uses a mass/spring/dashpot for the boundary atoms with added arguments -of the damping and spring constants followed by the ratio of the -boundary type mass to the desired mass. *prescribed* forces the boundary -atoms to follow the finite element displacement. *coupled* does the same. - -Restrictions -"""""""""""" - -Boundary atoms must be specified. When using swaps between internal and -boundary atoms, the initial configuration must have already correctly -partitioned the two. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -*prescribed on* diff --git a/doc/src/atc_boundary_faceset.rst b/doc/src/atc_boundary_faceset.rst deleted file mode 100644 index 7c0654cc00c..00000000000 --- a/doc/src/atc_boundary_faceset.rst +++ /dev/null @@ -1,47 +0,0 @@ -.. index:: fix_modify AtC boundary_faceset - -fix_modify AtC boundary_faceset command -======================================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify boundary_faceset - -* AtC fixID = ID of :doc:`fix atc ` instance -* boundary_faceset = name of the AtC sub-command -* *is* or *add* = select whether to select or add a faceset -* faceset_name = name of the faceset - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC boundary_faceset is obndy - -Description -""""""""""" - -This command species the faceset name when using a faceset to compute -the MD/FE boundary fluxes. The faceset must already exist. - -Restrictions -"""""""""""" - -This is only valid when *fe_md_boundary* is set to *faceset*\ . - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC fe_md_boundary ` -- :doc:`fix_modify AtC mesh create_faceset box ` -- :doc:`fix_modify AtC mesh create_faceset plane ` - -Default -""""""" - -None. diff --git a/doc/src/atc_boundary_type.rst b/doc/src/atc_boundary_type.rst deleted file mode 100644 index a43c17a658d..00000000000 --- a/doc/src/atc_boundary_type.rst +++ /dev/null @@ -1,45 +0,0 @@ -.. index:: fix_modify AtC boundary type - -fix_modify AtC boundary type command -==================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify boundary type - -* AtC fixID = ID of :doc:`fix atc ` instance -* boundary type = name of the AtC sub-command -* atom-type-id = type id for atoms that represent a fictitious boundary internal to the FE mesh - - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC boundary type ghost_atoms - -Description -""""""""""" - -Command to define the atoms that represent the fictitious boundary -internal to the FE mesh. For fully overlapped MD/FE domains with -periodic boundary conditions no boundary atoms should be defined. - -Restrictions -"""""""""""" - -None. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -None. diff --git a/doc/src/atc_consistent_fe_initialization.rst b/doc/src/atc_consistent_fe_initialization.rst deleted file mode 100644 index 78f76999063..00000000000 --- a/doc/src/atc_consistent_fe_initialization.rst +++ /dev/null @@ -1,46 +0,0 @@ -.. index:: fix_modify AtC consistent_fe_initialization - -fix_modify AtC consistent_fe_initialization command -=================================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify consistent_fe_initialization - -* AtC fixID = ID of :doc:`fix atc ` instance -* consistent_fe_initialization = name of the AtC sub-command -* *on* or *off* = switch to activate/deactivate the initial setting of the FE intrinsic field to match the projected MD field - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC consistent_fe_initialization on - -Description -""""""""""" - -Determines whether AtC initializes FE intrinsic fields (e.g., -temperature) to match the projected MD values. This is particularly -useful for fully overlapping simulations. - -Restrictions -"""""""""""" - -Can be used with: *thermal*, *two_temperature*. -Cannot be used with time filtering on. -Does not include boundary nodes. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -Default is *off* diff --git a/doc/src/atc_control_localized_lambda.rst b/doc/src/atc_control_localized_lambda.rst deleted file mode 100644 index ca0bba30d52..00000000000 --- a/doc/src/atc_control_localized_lambda.rst +++ /dev/null @@ -1,46 +0,0 @@ -.. index:: fix_modify AtC control localized_lambda - -fix_modify AtC control localized_lambda command -=============================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify control localized_lambda - -* AtC fixID = ID of :doc:`fix atc ` instance -* control localized_lambda = name of the AtC sub-command -* *on* or *off* = Toggles state of localization algorithm - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC control localized_lambda on - -Description -""""""""""" - -Turns the localization algorithms *on* or *off* for control algorithms -to restrict the influence of FE coupling or boundary conditions to a -region near the boundary of the MD region. Control algorithms will not -affect atoms in elements not possessing faces on the boundary of the -region. Flux-based control is localized via row-sum lumping while -quantity control is done by solving a truncated matrix equation. - -Restrictions -"""""""""""" - -None. - -Related AtC commands -"""""""""""""""""""" -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -off diff --git a/doc/src/atc_control_momentum.rst b/doc/src/atc_control_momentum.rst deleted file mode 100644 index fcc3570e068..00000000000 --- a/doc/src/atc_control_momentum.rst +++ /dev/null @@ -1,78 +0,0 @@ -.. index:: fix_modify AtC control momentum - -fix_modify AtC control momentum command -======================================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify control - fix_modify AtC control momentum none - fix_modify AtC control momentum rescale - fix_modify AtC control momentum glc_displacement - fix_modify AtC control momentum glc_velocity - fix_modify AtC control momentum hoover - fix_modify AtC control momentum flux [faceset face_set_id, interpolate] - -* AtC fixID = ID of :doc:`fix atc ` instance -* control = name of the AtC sub-command -* physics_type = *thermal* or *momentum* -* solution_parameter = *max_iterations* or *tolerance* -* value = solution_parameter value -* momentum option = *none* or *rescale* or *glc_displacement* or *glc_velocity* *hoover* or *flux* -* frequency = time step frequency for applying displacement and velocity rescaling -* faceset_id = id of boundary face set (optional, only for *faceset*) - - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC control momentum none - fix_modify AtC control momentum flux faceset bndy_faces - fix_modify AtC control momentum glc_velocity - -Description -""""""""""" - -The general version of *control* sets the numerical parameters for the -matrix solvers used in the specified control algorithm. Many solution -approaches require iterative solvers, and these methods enable users to -provide the maximum number of iterations and the relative tolerance. - -The *control momentum* version sets the momentum exchange mechanism from -the finite elements to the atoms, managed through a control algorithm. -*rescale* computes a scale factor for each atom to match the finite -element temperature. *hoover* is a Gaussian least-constraint isokinetic -thermostat enforces that the nodal restricted atomic temperature matches -the finite element temperature. *flux* is a similar mode, but rather -adds energy to the atoms based on conservation of energy. - -*correction_max_iterations* sets the maximum number of iterations to -compute the second order in time correction term for lambda with the -fractional step method. The method uses the same tolerance as the -controller's matrix solver. - -Restrictions -"""""""""""" - -Only for be used with the specific controllers *thermal* or *momentum*. -They are ignored if a lumped solution is requested. - -*control momentum* is only for be used with specific transfers: elastic -*rescale* not valid with time filtering activated - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC control thermal ` - -Default -""""""" - -- *max_iterations* is the number of rows in the matrix. -- *tolerance* is 1.0e-10. diff --git a/doc/src/atc_control_thermal.rst b/doc/src/atc_control_thermal.rst deleted file mode 100644 index c14e52ac8f3..00000000000 --- a/doc/src/atc_control_thermal.rst +++ /dev/null @@ -1,88 +0,0 @@ -.. index:: fix_modify AtC control thermal - -fix_modify AtC control thermal command -====================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify control - fix_modify control thermal - fix_modify control thermal rescale - fix_modify control thermal flux - fix_modify control thermal correction_max_iterations - -* AtC fixID = ID of :doc:`fix atc ` instance -* control = name of the AtC sub-command -* physics_type = *thermal* or *momentum* -* solution_parameter = *max_iterations* or *tolerance* -* value = solution_parameter value -* thermal control_type = *none* or *rescale* or *hoover* or *flux* -* frequency = time step frequency for applying velocity rescaling -* boundary_integration_type = *faceset* or *interpolate* (optional) -* faceset_id = id of boundary face set (optional, only for *faceset*) -* correction_max_iterations = maximum number of iterations that will be used by iterative matrix solvers for *thermal* physics type - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC control thermal none - fix_modify AtC control thermal rescale 10 - fix_modify AtC control thermal hoover - fix_modify AtC control thermal flux - fix_modify AtC control thermal flux faceset bndy_faces - fix_modify AtC control thermal correction_max_iterations 10 - -Description -""""""""""" - -The general version of *control* sets the numerical parameters for the -matrix solvers used in the specified control algorithm. Many solution -approaches require iterative solvers, and these methods enable users to -provide the maximum number of iterations and the relative tolerance. - -The *control thermal* version sets the energy exchange mechanism from -the finite elements to the atoms, managed through a control algorithm. -*rescale* computes a scale factor for each atom to match the finite -element temperature. *hoover* is a Gaussian least-constraint isokinetic -thermostat enforces that the nodal restricted atomic temperature matches -the finite element temperature. *flux* is a similar mode, but rather -adds energy to the atoms based on conservation of energy. *hoover* and -*flux* allow the prescription of sources or fixed temperatures on the -atoms. - -*correction_max_iterations* sets the maximum number of iterations to -compute the second order in time correction term for lambda with the -fractional step method. The method uses the same tolerance as the -controller's matrix solver. - -Restrictions -"""""""""""" - -Only for be used with the specific controllers *thermal* or *momentum*. -They are ignored if a lumped solution is requested. - -*control thermal* is only for be used with specific transfers: thermal (*rescale*, *hoover*, *flux*\ ), *two_temperature* (*flux*\ ). -*rescale* not valid with time filtering activated - -*correction_max_iterations* is only for use with *thermal* physics using -the fractional step method. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC control momentum ` - -Default -""""""" - -- *max_iterations* is the number of rows in the matrix. -- *tolerance* is 1.0e-10. -- *rescale* frequency is 1 -- *flux* boundary_integration_type is *interpolate* -- *correction_max_iterations* is 20 diff --git a/doc/src/atc_decomposition.rst b/doc/src/atc_decomposition.rst deleted file mode 100644 index 182a27d9159..00000000000 --- a/doc/src/atc_decomposition.rst +++ /dev/null @@ -1,48 +0,0 @@ -.. index:: fix_modify AtC decomposition - -fix_modify AtC decomposition command -==================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify decomposition - -* AtC fixID = ID of :doc:`fix atc ` instance -* decomposition = name of the AtC sub-command -* type = *replicated_memory* or *distributed_memory* - - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC decomposition distributed_memory - -Description -""""""""""" - -Command for assigning the distribution of work and memory for parallel -runs. With *replicated_memory* the nodal information is replicated on -each processor, and with *distributed_memory* only the owned nodal -information kept on each processor. The *replicated_memory* option -is most appropriate for simulations were the number of nodes is much -smaller than the number of atoms. - -Restrictions -"""""""""""" - -None. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -replicated_memory diff --git a/doc/src/atc_electron_integration.rst b/doc/src/atc_electron_integration.rst deleted file mode 100644 index b3cd858e3dc..00000000000 --- a/doc/src/atc_electron_integration.rst +++ /dev/null @@ -1,49 +0,0 @@ -.. index:: fix_modify AtC extrinsic electron_integration - -fix_modify AtC extrinsic electron_integration command -===================================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify extrinsic electron_integration [] - -* AtC fixID = ID of :doc:`fix atc ` instance -* extrinsic electron_integration = name of the AtC sub-command -* integration_type = *explicit* or *implicit* or *steady* -* num_subcycle_steps = number of subcycle steps for the electron time integration (optional) - - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC extrinsic electron_integration implicit - fix_modify AtC extrinsic electron_integration explicit 100 - -Description -""""""""""" - -Switches between integration schemes for the electron temperature. The -number of subcycling steps used to integrate the electron temperature for -one LAMMPS timestep can be manually adjusted to capture fast electron -dynamics. - -Restrictions -"""""""""""" - -For use only with the two_temperature type of the AtC fix (see -:doc:`fix atc ` command) - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -*implicit* and *subcycle_steps* = 1 diff --git a/doc/src/atc_equilibrium_start.rst b/doc/src/atc_equilibrium_start.rst deleted file mode 100644 index b1ef99dc115..00000000000 --- a/doc/src/atc_equilibrium_start.rst +++ /dev/null @@ -1,44 +0,0 @@ -.. index:: fix_modify AtC equilibrium_start - -fix_modify AtC equilibrium_start command -======================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify equilibrium_start - -* AtC fixID = ID of :doc:`fix atc ` instance -* equilibrium_start = name of the AtC sub-command -* *exponential* or *step* or *no_filter* = select type of filter - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC equilibrium_start on - -Description -""""""""""" - -Starts filtered calculations assuming they start in equilibrium, -i.e. perfect finite element force balance. - -Restrictions -"""""""""""" - -Only for use with these specific transfers: thermal, two_temperature - -Related AtC commands -"""""""""""""""""""" -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC filter ` -- :doc:`fix_modify AtC filter scale ` - -Default -""""""" - -None. diff --git a/doc/src/atc_extrinsic_exchange.rst b/doc/src/atc_extrinsic_exchange.rst deleted file mode 100644 index 55aa4115b5d..00000000000 --- a/doc/src/atc_extrinsic_exchange.rst +++ /dev/null @@ -1,45 +0,0 @@ -.. index:: fix_modify AtC extrinsic exchange - -fix_modify AtC extrinsic exchange command -========================================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify extrinsic exchange - -* AtC fixID = ID of :doc:`fix atc ` instance -* extrinsic exchange = name of the AtC sub-command -* *on* or *off* = set state of energy exchange - - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC extrinsic exchange on - -Description -""""""""""" - -Switches energy exchange between the MD system and the electron system -on or off - -Restrictions -"""""""""""" - -For use only with the two_temperature type of the AtC fix (see -:doc:`fix atc ` command) - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -*on* diff --git a/doc/src/atc_fe_md_boundary.rst b/doc/src/atc_fe_md_boundary.rst deleted file mode 100644 index ebc783c3334..00000000000 --- a/doc/src/atc_fe_md_boundary.rst +++ /dev/null @@ -1,52 +0,0 @@ -.. index:: fix_modify AtC fe_md_boundary - -fix_modify AtC fe_md_boundary command -===================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify fe_md_boundary - -* AtC fixID = ID of :doc:`fix atc ` instance -* fe_md_boundary = name of the AtC sub-command -* *faceset* or *interpolate* or *no_boundary* - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC fe_md_boundary interpolate - -Description -""""""""""" - -Specifies different methods for computing fluxes between between the MD -and FE integration regions. Faceset defines a faceset separating the MD -and FE regions and uses finite element face quadrature to compute the -flux. Interpolate uses a reconstruction scheme to approximate the flux, -which is more robust but less accurate if the MD/FE boundary does -correspond to a faceset. No boundary results in no fluxes between the -systems being computed. - - -Restrictions -"""""""""""" - -If *faceset* is used, all the AtC non-boundary atoms must lie within and -completely fill the domain enclosed by the faceset. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC mesh create_faceset box ` -- :doc:`fix_modify AtC mesh create_faceset plane ` - -Default -""""""" - -*interpolate* diff --git a/doc/src/atc_filter_scale.rst b/doc/src/atc_filter_scale.rst deleted file mode 100644 index 100906d9f76..00000000000 --- a/doc/src/atc_filter_scale.rst +++ /dev/null @@ -1,44 +0,0 @@ -.. index:: fix_modify AtC filter scale - -fix_modify AtC filter scale command -=================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify filter scale - -* AtC fixID = ID of :doc:`fix atc ` instance -* filter scale = name of the AtC sub-command -* scale = characteristic times scale of the filter - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC filter scale 10.0 - -Description -""""""""""" - -Sets the time scale for MD dynamics filter to construct a more -appropriate continuous field. - -Restrictions -"""""""""""" - -Only for use with these specific transfers: thermal, two_temperature - -Related AtC commands -"""""""""""""""""""" -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC filter ` -- :doc:`fix_modify AtC filter type ` - -Default -""""""" - -0.0 diff --git a/doc/src/atc_filter_type.rst b/doc/src/atc_filter_type.rst deleted file mode 100644 index 605c84c192d..00000000000 --- a/doc/src/atc_filter_type.rst +++ /dev/null @@ -1,43 +0,0 @@ -.. index:: fix_modify AtC filter type - -fix_modify AtC filter type command -=================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify filter type - -* AtC fixID = ID of :doc:`fix atc ` instance -* filter type = name of the AtC sub-command -* *exponential* or *step* or *no_filter* = select type of filter - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC filter type exponential - -Description -""""""""""" - -Specifies the type of time filter used. - -Restrictions -"""""""""""" - -Only for use with these specific transfers: thermal, two_temperature - -Related AtC commands -"""""""""""""""""""" -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC filter ` -- :doc:`fix_modify AtC filter scale ` - -Default -""""""" - -None. diff --git a/doc/src/atc_fix.rst b/doc/src/atc_fix.rst deleted file mode 100644 index 77bc37ccef2..00000000000 --- a/doc/src/atc_fix.rst +++ /dev/null @@ -1,46 +0,0 @@ -.. index:: fix_modify AtC fix - -fix_modify AtC fix command -========================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify fix - -* AtC fixID = ID of :doc:`fix atc ` instance -* fix = name of the AtC sub-command -* field = field kind name valid for type of physics: *temperature* or *electron_temperature* -* nodeset = name of set of nodes to apply boundary condition -* *constant* or *function* = value or name of function followed by its parameters - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC fix temperature groupNAME 10. - fix_modify AtC fix temperature groupNAME 0 0 0 10.0 0 0 1.0 - -Description -""""""""""" - -Creates a constraint on the values of the specified field at specified nodes. - -Restrictions -"""""""""""" - -The keyword *all* is reserved and thus not available as nodeset name. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC unfix ` - -Default -""""""" - -None. diff --git a/doc/src/atc_fix_flux.rst b/doc/src/atc_fix_flux.rst deleted file mode 100644 index 71513eb1f93..00000000000 --- a/doc/src/atc_fix_flux.rst +++ /dev/null @@ -1,48 +0,0 @@ -.. index:: fix_modify AtC fix_flux - -fix_modify AtC fix_flux command -=============================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify fix_flux - -* AtC fixID = ID of :doc:`fix atc ` instance -* fix_flux = name of the AtC sub-command -* field = field kind name valid for type of physics: *temperature* or *electron_temperature* -* face_set = name of set of element faces -* *value* or *function* = value or name of function followed by its parameters - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC fix_flux temperature faceSet 10.0 - -Description -""""""""""" - -Command for fixing normal fluxes e.g. heat_flux. This command only -prescribes the normal component of the physical flux, e.g. heat (energy) -flux. The units are in AtC units, i.e. derived from the LAMMPS length, -time, and mass scales. - -Restrictions -"""""""""""" - -Only normal fluxes (Neumann data) can be prescribed. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC unfix_flux ` - -Default -""""""" - -None. diff --git a/doc/src/atc_hardy_computes.rst b/doc/src/atc_hardy_computes.rst deleted file mode 100644 index fe42a6265f2..00000000000 --- a/doc/src/atc_hardy_computes.rst +++ /dev/null @@ -1,54 +0,0 @@ -.. index:: fix_modify AtC computes - -fix_modify AtC computes command -=============================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify computes - -* AtC fixID = ID of :doc:`fix atc ` instance -* computes = name of the AtC sub-command -* *add* or *delete* = add or delete the calculation of an equivalent continuum field for the specified per-atom compute as volume or number density quantity -* per-atom compute-ID = ID of a per-atom compute; fields can be calculated for all per-atom computes available in LAMMPS -* *volume* or *number* = select whether the created field is a per-unit-volume quantity or a per-atom quantity as weighted by kernel functions - -Examples -"""""""" - -.. code-block:: LAMMPS - - compute virial all stress/atom - fix_modify AtC computes add virial volume - fix_modify AtC computes delete virial - - compute centrosymmetry all centro/atom - fix_modify AtC computes add centrosymmetry number - -Description -""""""""""" - -Calculates continuum fields corresponding to specified per-atom -:doc:`computes ` created by LAMMPS. - -Restrictions -"""""""""""" - -Must be used with :doc:`fix atc hardy `. The per-atom compute -must be specified before the corresponding continuum field can be -requested. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC fields ` -- :doc:`compute ` - -Default -""""""" - -None. diff --git a/doc/src/atc_hardy_fields.rst b/doc/src/atc_hardy_fields.rst deleted file mode 100644 index f8ab82eb58c..00000000000 --- a/doc/src/atc_hardy_fields.rst +++ /dev/null @@ -1,88 +0,0 @@ -.. index:: fix_modify AtC fields - -fix_modify AtC fields command -============================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify fields - fix_modify fields - -* AtC fixID = ID of :doc:`fix atc ` instance -* fields = name of the AtC sub-command -* *all* or *none* = output all or no fields -* *add* or *delete* = add or delete the listed output fields -* list_of_fields = one or more of the fields listed below: - - - density : mass per unit volume - - displacement : displacement vector - - momentum : momentum per unit volume - - velocity : defined by momentum divided by density - - projected_velocity : simple kernel estimation of atomic velocities - - temperature : temperature derived from the relative atomic kinetic energy - - kinetic_temperature : temperature derived from the full kinetic energy - - number_density : simple kernel estimation of number of atoms per unit volume - - stress : Cauchy stress tensor for eulerian analysis (atom_element_map), or first Piola-Kirchhoff stress tensor for lagrangian analysis - - transformed_stress : first Piola-Kirchhoff stress tensor for eulerian analysis (atom_element_map), or Cauchy stress tensor for lagrangian analysis - - heat_flux : spatial heat flux vector for eulerian, or referential heat flux vector for lagrangian - - potential_energy : potential energy per unit volume - - kinetic_energy : kinetic energy per unit volume - - thermal_energy : thermal energy (kinetic energy - continuum kinetic energy) per unit volume - - internal_energy : total internal energy (potential + thermal) per unit volume - - energy : total energy (potential + kinetic) per unit volume - - number_density : number of atoms per unit volume - - eshelby_stress : configurational stress (energy-momentum) tensor defined by :ref:`(Eshelby) ` - - vacancy_concentration : volume fraction of vacancy content - - type_concentration : volume fraction of a specific atom type - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC fields add velocity temperature - - -Description -""""""""""" - -Allows modification of the fields calculated and output by the AtC -transfer class. The commands are cumulative, e.g.: - -.. code-block:: LAMMPS - - fix_modify AtC fields none - fix_modify AtC fields add velocity temperature - -will only output the velocity and temperature fields. - -Restrictions -"""""""""""" - -Must be used with :doc:`fix atc hardy `. Currently, the stress -and heat flux formulas are only correct for central force potentials, -e.g. Lennard-Jones and EAM but not Stillinger-Weber. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC gradients ` -- :doc:`fix_modify AtC rates ` -- :doc:`fix_modify AtC computes ` - - -Default -""""""" - -By default, no fields are output. - -References -"""""""""" - -.. _Eshelby1: - -**(Eshelby)** J.D. Eshelby, Philos. Trans. Royal Soc. London A, Math. Phys. Sci., Vol. 244, No. 877 (1951) pp. 87-112; J. Elasticity, Vol. 5, Nos. 3-4 (1975) pp. 321-335] diff --git a/doc/src/atc_hardy_gradients.rst b/doc/src/atc_hardy_gradients.rst deleted file mode 100644 index 93770b22496..00000000000 --- a/doc/src/atc_hardy_gradients.rst +++ /dev/null @@ -1,81 +0,0 @@ -.. index:: fix_modify AtC gradients - -fix_modify AtC gradients command -================================ - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify gradients - -* AtC fixID = ID of :doc:`fix atc ` instance -* gradients = name of the AtC sub-command -* *add* or *delete* = select whether to add or delete calculation of gradients for the listed output fields -* list_of_fields = one or more of the fields listed below: - - - density : mass per unit volume - - displacement : displacement vector - - momentum : momentum per unit volume - - velocity : defined by momentum divided by density - - projected_velocity : simple kernel estimation of atomic velocities - - temperature : temperature derived from the relative atomic kinetic energy - - kinetic_temperature : temperature derived from the full kinetic energy - - number_density : simple kernel estimation of number of atoms per unit volume - - stress : Cauchy stress tensor for eulerian analysis (atom_element_map), or first Piola-Kirchhoff stress tensor for lagrangian analysis - - transformed_stress : first Piola-Kirchhoff stress tensor for eulerian analysis (atom_element_map), or Cauchy stress tensor for lagrangian analysis - - heat_flux : spatial heat flux vector for eulerian, or referential heat flux vector for lagrangian - - potential_energy : potential energy per unit volume - - kinetic_energy : kinetic energy per unit volume - - thermal_energy : thermal energy (kinetic energy - continuum kinetic energy) per unit volume - - internal_energy : total internal energy (potential + thermal) per unit volume - - energy : total energy (potential + kinetic) per unit volume - - number_density : number of atoms per unit volume - - eshelby_stress : configurational stress (energy-momentum) tensor defined by :ref:`(Eshelby) ` - - vacancy_concentration : volume fraction of vacancy content - - type_concentration : volume fraction of a specific atom type - - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC gradients add temperature velocity stress - fix_modify AtC gradients delete velocity - - -Description -""""""""""" - -Requests calculation and output of gradients of the fields from the AtC -transfer class. These gradients will be with regard to spatial or -material coordinate for Eulerian or Lagrangian analysis, respectively, -as specified by :doc:`fix_modify AtC atom_element_map ` - - -Restrictions -"""""""""""" - -Must be used with :doc:`fix atc hardy `. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC atom_element_map ` -- :doc:`fix_modify AtC fields ` -- :doc:`fix_modify AtC rates ` - -Default -""""""" - -None. - -References -"""""""""" - -.. _Eshelby3: - -**(Eshelby)** J.D. Eshelby, Philos. Trans. Royal Soc. London A, Math. Phys. Sci., Vol. 244, No. 877 (1951) pp. 87-112; J. Elasticity, Vol. 5, Nos. 3-4 (1975) pp. 321-335] diff --git a/doc/src/atc_hardy_kernel.rst b/doc/src/atc_hardy_kernel.rst deleted file mode 100644 index b3a10e8e99e..00000000000 --- a/doc/src/atc_hardy_kernel.rst +++ /dev/null @@ -1,64 +0,0 @@ -.. index:: fix_modify AtC kernel - -fix_modify AtC kernel command -============================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify kernel - -* AtC fixID = ID of :doc:`fix atc ` instance -* kernel = name of the AtC sub-command -* type = *step* or *cell* or *cubic_bar* or *cubic_cylinder* or - *cubic_sphere* or *quartic_bar* or *quartic_cylinder* or - *quartic_sphere* -* the following parameter(s) are required for each kernel: - - - *step* : - - *cell* : or - - *cubic_bar* : - - *cubic_cylinder* : - - *cubic_sphere* : - - *quartic_bar* : - - *quartic_cylinder* : - - *quartic_sphere* : - - - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC kernel cell 1.0 1.0 1.0 - fix_modify AtC kernel quartic_sphere 10.0 - - -Description -""""""""""" - -Sets the localization kernel type and parameters for :doc:`fix atc hardy `. - -Restrictions -"""""""""""" - -Must be used with :doc:`fix atc hardy `. For bar kernel types, -half-width oriented along x-direction. For cylinder kernel types, -cylindrical axis is assumed to be in z-direction. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC fields ` -- :doc:`fix_modify AtC gradients ` -- :doc:`fix_modify AtC rates ` -- :doc:`fix_modify AtC computes ` - -Default -""""""" - -None. diff --git a/doc/src/atc_hardy_on_the_fly.rst b/doc/src/atc_hardy_on_the_fly.rst deleted file mode 100644 index 4635d72d134..00000000000 --- a/doc/src/atc_hardy_on_the_fly.rst +++ /dev/null @@ -1,54 +0,0 @@ -.. index:: fix_modify AtC on_the_fly - -fix_modify AtC on_the_fly command -================================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify on_the_fly - -* AtC fixID = ID of :doc:`fix atc ` instance -* on_the_fly = name of the AtC sub-command -* *bond* or *kernel* = specifies on-the-fly calculation of *bond* or *kernel* matrix elements -* *on* or *off* = activate or discontinue on-the-fly mode - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC on_the_fly bond on - fix_modify AtC on_the_fly kernel - fix_modify AtC on_the_fly kernel off - -Description -""""""""""" - -Overrides normal mode of pre-calculating and storing bond pair-to-node a -nd kernel atom-to-node matrices. If activated, it will calculate elements -of these matrices during repeated calls of field computations -(i.e. "on-the-fly") and not store them for future use. The *on* flag is -optional - if omitted, on_the_fly will be activated for the specified -matrix. Can be deactivated using the *off* flag. - -Restrictions -"""""""""""" - -Must be used with :doc:`fix atc hardy `. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -By default, on-the-fly calculation is not active (i.e. off). However, -THE code does a memory allocation check to determine if it can store all -needed bond and kernel matrix elements. If this allocation fails, -on-the-fly will be activated. - diff --git a/doc/src/atc_hardy_rates.rst b/doc/src/atc_hardy_rates.rst deleted file mode 100644 index 7ed09eff83c..00000000000 --- a/doc/src/atc_hardy_rates.rst +++ /dev/null @@ -1,81 +0,0 @@ -.. index:: fix_modify AtC rates - -fix_modify AtC rates command -================================ - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify rates - -* AtC fixID = ID of :doc:`fix atc ` instance -* rates = name of the AtC sub-command -* *add* or *delete* = select whether to add or delete calculation of rates for the listed output fields -* list_of_fields = one or more of the fields listed below: - - - density : mass per unit volume - - displacement : displacement vector - - momentum : momentum per unit volume - - velocity : defined by momentum divided by density - - projected_velocity : simple kernel estimation of atomic velocities - - temperature : temperature derived from the relative atomic kinetic energy - - kinetic_temperature : temperature derived from the full kinetic energy - - number_density : simple kernel estimation of number of atoms per unit volume - - stress : Cauchy stress tensor for eulerian analysis (atom_element_map), or first Piola-Kirchhoff stress tensor for lagrangian analysis - - transformed_stress : first Piola-Kirchhoff stress tensor for eulerian analysis (atom_element_map), or Cauchy stress tensor for lagrangian analysis - - heat_flux : spatial heat flux vector for eulerian, or referential heat flux vector for lagrangian - - potential_energy : potential energy per unit volume - - kinetic_energy : kinetic energy per unit volume - - thermal_energy : thermal energy (kinetic energy - continuum kinetic energy) per unit volume - - internal_energy : total internal energy (potential + thermal) per unit volume - - energy : total energy (potential + kinetic) per unit volume - - number_density : number of atoms per unit volume - - eshelby_stress : configurational stress (energy-momentum) tensor defined by :ref:`(Eshelby) ` - - vacancy_concentration : volume fraction of vacancy content - - type_concentration : volume fraction of a specific atom type - - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC rates add temperature velocity stress - fix_modify AtC rates delete stress - - -Description -""""""""""" - -Requests calculation and output of rates (time derivatives) of the -fields from the AtC transfer class. For Eulerian analysis (see -:doc:`fix_modify AtC atom_element_map `) these -rates are the partial time derivatives of the nodal fields, not the full -(material) time derivatives. - -Restrictions -"""""""""""" - -Must be used with :doc:`fix atc hardy `. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC atom_element_map ` -- :doc:`fix_modify AtC fields ` -- :doc:`fix_modify AtC fields ` - -Default -""""""" - -None. - -References -"""""""""" - -.. _Eshelby2: - -**(Eshelby)** J.D. Eshelby, Philos. Trans. Royal Soc. London A, Math. Phys. Sci., Vol. 244, No. 877 (1951) pp. 87-112; J. Elasticity, Vol. 5, Nos. 3-4 (1975) pp. 321-335] diff --git a/doc/src/atc_initial.rst b/doc/src/atc_initial.rst deleted file mode 100644 index 721f0f35380..00000000000 --- a/doc/src/atc_initial.rst +++ /dev/null @@ -1,44 +0,0 @@ -.. index:: fix_modify AtC initial - -fix_modify AtC initial command -==================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify initial - -* AtC fixID = ID of :doc:`fix atc ` instance -* initial = name of the AtC sub-command -* field = field kind name valid for type of physics: *temperature* or *electron_temperature* -* nodeset = name of set of nodes to apply initial condition -* *constant* or *function* = value or name of function followed by its parameters - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC initial temperature groupNAME 10. - -Description -""""""""""" - -Sets the initial values for the specified field at the specified nodes. - -Restrictions -"""""""""""" - -The keyword *all* is reserved and thus not available as nodeset name. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -None. diff --git a/doc/src/atc_internal_element_set.rst b/doc/src/atc_internal_element_set.rst deleted file mode 100644 index e50463feed9..00000000000 --- a/doc/src/atc_internal_element_set.rst +++ /dev/null @@ -1,52 +0,0 @@ -.. index:: fix_modify AtC internal_element_set - -fix_modify AtC internal_element_set command -=========================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify internal_element_set - -* AtC fixID = ID of :doc:`fix atc ` instance -* internal_element_set = name of the AtC sub-command -* element_set_name = name of element set defining internal region, or *off* - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC internal_element_set myElementSet - fix_modify AtC internal_element_set off - -Description -""""""""""" - -Enables AtC to base the region for internal atoms to be an element -set. If no ghost atoms are used, all the AtC atoms must be constrained -to remain in this element set by the user, e.g., with walls. If boundary -atoms are used in conjunction with Eulerian atom maps AtC will partition -all atoms of a boundary or internal type to be of type internal if they -are in the internal region or to be of type boundary otherwise. - -Restrictions -"""""""""""" - -If boundary atoms are used in conjunction with Eulerian atom maps, the -Eulerian reset frequency must be an integer multiple of the Lammps -reneighbor frequency. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC atom_element_map ` -- :doc:`fix_modify AtC boundary type ` - -Default -""""""" - -*off* diff --git a/doc/src/atc_internal_quadrature.rst b/doc/src/atc_internal_quadrature.rst deleted file mode 100644 index d8e241572cd..00000000000 --- a/doc/src/atc_internal_quadrature.rst +++ /dev/null @@ -1,46 +0,0 @@ -.. index:: fix_modify AtC internal_quadrature - -fix_modify AtC internal_quadrature command -========================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify internal_quadrature [region] - -* AtC fixID = ID of :doc:`fix atc ` instance -* internal_quadrature = name of the AtC sub-command -* on or off = select whether internal quadrature is enabled or not -* region = treat finite elements as within MD region (optional) - - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC internal_quadrature off - -Description -""""""""""" - -Command to use or not use atomic quadrature on internal elements fully -filled with atoms. By turning the internal quadrature off these elements -do not contribute to the governing PDE and the fields at the internal -nodes follow the weighted averages of the atomic data. - -Optional region tag specifies which finite element nodes will be treated -as being within the MD region. This option is only valid with -internal_quadrature off. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -on. diff --git a/doc/src/atc_kernel_bandwidth.rst b/doc/src/atc_kernel_bandwidth.rst deleted file mode 100644 index f166a063e33..00000000000 --- a/doc/src/atc_kernel_bandwidth.rst +++ /dev/null @@ -1,47 +0,0 @@ -.. index:: fix_modify AtC kernel_bandwidth - -fix_modify AtC kernel_bandwidth command -======================================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify kernel_bandwidth - -* AtC fixID = ID of :doc:`fix atc ` instance -* kernel_bandwidth = name of the AtC sub-command -* value = new bandwidth value - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC kernel_bandwidth 8 - -Description -""""""""""" - -Sets a maximum parallel bandwidth for the kernel functions during -parallel communication. If the command is not issued, the default will -be to assume the bandwidth of the kernel matrix corresponds to the -number of sampling locations. - - -Restrictions -"""""""""""" - -Only is used if kernel functions are being used. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -Number of sample locations. - diff --git a/doc/src/atc_lumped_lambda_solve.rst b/doc/src/atc_lumped_lambda_solve.rst deleted file mode 100644 index b64ffb2d017..00000000000 --- a/doc/src/atc_lumped_lambda_solve.rst +++ /dev/null @@ -1,41 +0,0 @@ -.. index:: fix_modify AtC control lumped_lambda_solve - -fix_modify AtC control lumped_lambda_solve command -================================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify control lumped_lambda_solve - -* AtC fixID = ID of :doc:`fix atc ` instance -* control lumped_lambda_solve = name of the AtC sub-command -* *on* or *off* = Toggles state of lumped matrix - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC control lumped_lambda_solve on - -Description -""""""""""" - -Command select whether to use or not use lumped matrix for lambda solve. - -Restrictions -"""""""""""" - -None. - -Related AtC commands -"""""""""""""""""""" -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -off diff --git a/doc/src/atc_mask_direction.rst b/doc/src/atc_mask_direction.rst deleted file mode 100644 index 0e55cc71901..00000000000 --- a/doc/src/atc_mask_direction.rst +++ /dev/null @@ -1,38 +0,0 @@ -.. index:: fix_modify AtC control mask_direction - -fix_modify AtC control mask_direction command -============================================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify control mask_direction - -* AtC fixID = ID of :doc:`fix atc ` instance -* control mask_direction = name of the AtC sub-command -* direction = select direction -* *on* or *off* = Toggles state - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC control mask_direction 0 on - -Description -""""""""""" - -Command to mask out certain dimensions from the atomic regulator - -Restrictions -"""""""""""" - -None. - -Related AtC commands -"""""""""""""""""""" -- :ref:`fix_modify AtC command overview ` - diff --git a/doc/src/atc_mass_matrix.rst b/doc/src/atc_mass_matrix.rst deleted file mode 100644 index 7763044ec87..00000000000 --- a/doc/src/atc_mass_matrix.rst +++ /dev/null @@ -1,45 +0,0 @@ -.. index:: fix_modify AtC mass_matrix - -fix_modify AtC mass_matrix command -================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify mass_matrix - -* AtC fixID = ID of :doc:`fix atc ` instance -* mass_matrix = name of the AtC sub-command -* *fe* or *md_fe* = activate/deactivate using the FE mass matrix in the MD region - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC mass_matrix fe - -Description -""""""""""" - -Determines whether AtC uses the FE mass matrix based on Gaussian -quadrature or based on atomic quadrature in the MD region. This is -useful for fully overlapping simulations to improve efficiency. - -Restrictions -"""""""""""" - -Should not be used unless the FE region is contained within the MD -region, otherwise the method will be unstable and inaccurate. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -*md_fe* diff --git a/doc/src/atc_material.rst b/doc/src/atc_material.rst deleted file mode 100644 index eef5dbdd0ed..00000000000 --- a/doc/src/atc_material.rst +++ /dev/null @@ -1,44 +0,0 @@ -.. index:: fix_modify AtC material - -fix_modify AtC material command -=============================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify material - -* AtC fixID = ID of :doc:`fix atc ` instance -* material = name of the AtC sub-command -* elementset_name = name of the elementset -* material_id = ID of the material - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC material gap_region 1 - -Description -""""""""""" - -Sets the material model in *elementset_name* to be of type *material_id*\ . - -Restrictions -"""""""""""" - -The element set must already be created and the material must be -specified in the material file given the the atc fix on construction - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -All elements default to the first material in the material file. diff --git a/doc/src/atc_mesh_add_to_nodeset.rst b/doc/src/atc_mesh_add_to_nodeset.rst deleted file mode 100644 index 0944a510991..00000000000 --- a/doc/src/atc_mesh_add_to_nodeset.rst +++ /dev/null @@ -1,45 +0,0 @@ -.. index:: fix_modify AtC mesh add_to_nodeset - -fix_modify AtC mesh add_to_nodeset command -========================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify mesh add_to_nodeset - -* AtC fixID = ID of :doc:`fix atc ` instance -* mesh create_nodeset = name of the AtC sub-command -* id = id to assign to the collection of FE nodes -* = coordinates of the bounding box that contains the desired nodes to be added - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC mesh add_to_nodeset lbc -12.1 -11.9 -12 12 -12 12 - -Description -""""""""""" - -Command to add nodes to an already existing FE nodeset. - -Restrictions -"""""""""""" - -None - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC mesh create_nodeset ` - - -Default -""""""" - -Coordinates are assumed to be in lattice units. diff --git a/doc/src/atc_mesh_create.rst b/doc/src/atc_mesh_create.rst deleted file mode 100644 index 289c0e5c56e..00000000000 --- a/doc/src/atc_mesh_create.rst +++ /dev/null @@ -1,47 +0,0 @@ -.. index:: fix_modify AtC mesh create - -fix_modify AtC mesh create command -=================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify mesh create - -* AtC fixID = ID of :doc:`fix atc ` instance -* mesh create = name of the AtC sub-command -* nx ny nz = number of elements in x-, y-, and z-direction -* region-ID = ID of region that is to be meshed -* f or p = periodicity flags for x-, y-, and z-direction - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC mesh create 10 1 1 feRegion p p p - -Description -""""""""""" - -Creates a uniform mesh in a rectangular region. - -Restrictions -"""""""""""" - -Creates only uniform rectangular grids in a rectangular region - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC mesh quadrature ` - -Default -""""""" - -When created, the mesh defaults to gauss2 (2-point Gaussian) -quadrature. Use the :doc:`fix_modify AtC mesh quadrature -` command to change the quadrature style. diff --git a/doc/src/atc_mesh_create_elementset.rst b/doc/src/atc_mesh_create_elementset.rst deleted file mode 100644 index 35086b0fc9f..00000000000 --- a/doc/src/atc_mesh_create_elementset.rst +++ /dev/null @@ -1,46 +0,0 @@ -.. index:: fix_modify AtC mesh create_elementset - -fix_modify AtC mesh create_elementset command -============================================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify mesh create_elementset - -* AtC fixID = ID of :doc:`fix atc ` instance -* mesh create_elementset = name of the AtC sub-command -* id = id to assign to the collection of FE nodes -* = coordinates of the bounding box that contains only the desired elements - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC mesh create_elementset middle -4.1 4.1 -100 100 -100 1100 - -Description -""""""""""" - -Command to assign an id to a set of FE elements to be used subsequently -in defining material and mesh-based operations. - -Restrictions -"""""""""""" - -Only viable for rectangular grids. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC mesh delete_elements ` -- :doc:`fix_modify AtC mesh nodeset_to_elementset ` - -Default -""""""" - -Coordinates are assumed to be in lattice units. diff --git a/doc/src/atc_mesh_create_faceset_box.rst b/doc/src/atc_mesh_create_faceset_box.rst deleted file mode 100644 index 29dcfa69ad6..00000000000 --- a/doc/src/atc_mesh_create_faceset_box.rst +++ /dev/null @@ -1,49 +0,0 @@ -.. index:: fix_modify AtC mesh create_faceset box - -fix_modify AtC mesh create_faceset box command -============================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify mesh create_faceset box [units] - -* AtC fixID = ID of :doc:`fix atc ` instance -* mesh create_faceset = name of the AtC sub-command -* id = id to assign to the collection of FE faces -* box = use bounding box to define FE faces -* = coordinates of the bounding box that is coincident with the desired FE faces -* = "in" gives inner faces to the box, "out" gives the outer faces to the box -* units = option to specify real as opposed to lattice units - - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC mesh create_faceset obndy box -4.0 4.0 -12 12 -12 12 out - - -Description -""""""""""" - -Command to assign an id to a set of FE faces. - -Restrictions -"""""""""""" - -Only viable for rectangular grids. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC mesh create_faceset plane ` - -Default -""""""" - -The default options are units = lattice and the use of outer faces. diff --git a/doc/src/atc_mesh_create_faceset_plane.rst b/doc/src/atc_mesh_create_faceset_plane.rst deleted file mode 100644 index e36990de40a..00000000000 --- a/doc/src/atc_mesh_create_faceset_plane.rst +++ /dev/null @@ -1,48 +0,0 @@ -.. index:: fix_modify AtC mesh create_faceset plane - -fix_modify AtC mesh create_faceset plane command -================================================ - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify mesh create_faceset plane [units] - -* AtC fixID = ID of :doc:`fix atc ` instance -* mesh create_faceset = name of the AtC sub-command -* id = id to assign to the collection of FE faces -* plane = use plane to define faceset -* ,, = plane is specified as the x|y|z=val1 plane bounded by the segments x|y|z = [lval2,uval2] -* units = option to specify real as opposed to lattice units - - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC mesh create_faceset xyplane plane y 0 x -4 0 - - -Description -""""""""""" - -Command to assign an id to a set of FE faces. - -Restrictions -"""""""""""" - -Only viable for rectangular grids. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC mesh create_faceset box ` - -Default -""""""" - -The default options are units = lattice. diff --git a/doc/src/atc_mesh_create_nodeset.rst b/doc/src/atc_mesh_create_nodeset.rst deleted file mode 100644 index 943d1c7d197..00000000000 --- a/doc/src/atc_mesh_create_nodeset.rst +++ /dev/null @@ -1,45 +0,0 @@ -.. index:: fix_modify AtC mesh create_nodeset - -fix_modify AtC mesh create_nodeset command -========================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify mesh create_nodeset - -* AtC fixID = ID of :doc:`fix atc ` instance -* mesh create_nodeset = name of the AtC sub-command -* id = id to assign to the collection of FE nodes -* = coordinates of the bounding box that contains only the desired nodes - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -12 12 -12 12 - -Description -""""""""""" - -Command to assign an id to a set of FE nodes to be used subsequently in -defining boundary conditions. - -Restrictions -"""""""""""" - -None - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC mesh add_to_nodeset ` - -Default -""""""" - -Coordinates are assumed to be in lattice units. diff --git a/doc/src/atc_mesh_delete_elements.rst b/doc/src/atc_mesh_delete_elements.rst deleted file mode 100644 index 2c9d83d5068..00000000000 --- a/doc/src/atc_mesh_delete_elements.rst +++ /dev/null @@ -1,44 +0,0 @@ -.. index:: fix_modify AtC mesh delete_elements - -fix_modify AtC mesh delete_elements command -============================================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify mesh delete_elements - -* AtC fixID = ID of :doc:`fix atc ` instance -* mesh create_elementset = name of the AtC sub-command -* id = id of the element set - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC mesh delete_elements gap - -Description -""""""""""" - -Deletes a group of elements from the mesh. - -Restrictions -"""""""""""" - -None. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC mesh create_elementset ` -- :doc:`fix_modify AtC mesh nodeset_to_elementset ` - -Default -""""""" - -None. diff --git a/doc/src/atc_mesh_nodeset_to_elementset.rst b/doc/src/atc_mesh_nodeset_to_elementset.rst deleted file mode 100644 index 1838aa120fc..00000000000 --- a/doc/src/atc_mesh_nodeset_to_elementset.rst +++ /dev/null @@ -1,50 +0,0 @@ -.. index:: fix_modify AtC mesh nodeset_to_elementset - -fix_modify AtC mesh nodeset_to_elementset command -================================================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify mesh nodeset_to_elementset - -* AtC fixID = ID of :doc:`fix atc ` instance -* mesh nodeset_to_elementset = name of the AtC sub-command -* nodeset_id = id of desired nodeset from which to create the elementset -* elementset_id = id to assign to the collection of FE elements -* = flag to choose either the maximal or minimal elementset - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC mesh nodeset_to_elementset myNodeset myElementset min - - -Description -""""""""""" - -Command to create an elementset from an existing nodeset. Either the -minimal element set of elements with all nodes in the set, or maximal -element set with all elements with at least one node in the set, can be -created. - -Restrictions -"""""""""""" - -None. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC mesh create_elementset ` -- :doc:`fix_modify AtC mesh delete_elements ` - -Default -""""""" - -Unless specified, the maximal element set is created. diff --git a/doc/src/atc_mesh_output.rst b/doc/src/atc_mesh_output.rst deleted file mode 100644 index 237b88eff6d..00000000000 --- a/doc/src/atc_mesh_output.rst +++ /dev/null @@ -1,47 +0,0 @@ -.. index:: fix_modify AtC mesh output - -fix_modify AtC mesh output command -================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify mesh output - -* AtC fixID = ID of :doc:`fix atc ` instance -* mesh output = name of the AtC sub-command -* file_prefix = prefix of various generated output files - - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC mesh output meshData - - -Description -""""""""""" - -Command to output mesh and associated data: nodesets, facesets, and -elementsets. This data is only output once upon initialization since -currently the mesh is static. Creates binary (EnSight, "gold" format) -output of mesh data. - -Restrictions -"""""""""""" - -None. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -None. diff --git a/doc/src/atc_mesh_quadrature.rst b/doc/src/atc_mesh_quadrature.rst deleted file mode 100644 index 4cc94d77e2b..00000000000 --- a/doc/src/atc_mesh_quadrature.rst +++ /dev/null @@ -1,45 +0,0 @@ -.. index:: fix_modify AtC mesh quadrature - -fix_modify AtC mesh quadrature command -====================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify mesh quatrature - -* AtC fixID = ID of :doc:`fix atc ` instance -* mesh quadrature = name of the AtC sub-command -* quad = *nodal* or *gauss1* or *gauss2* or *gauss3* or *face* - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC mesh quadrature face - -Description -""""""""""" - -(Re-)assigns the quadrature style for an existing mesh. When a mesh is -created its quadrature method defaults to gauss2. Use this call to -change it after the fact. - -Restrictions -"""""""""""" - -None. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC mesh create ` - -Default -""""""" - -None. diff --git a/doc/src/atc_mesh_read.rst b/doc/src/atc_mesh_read.rst deleted file mode 100644 index dcc999166fc..00000000000 --- a/doc/src/atc_mesh_read.rst +++ /dev/null @@ -1,47 +0,0 @@ -.. index:: fix_modify AtC mesh read - -fix_modify AtC mesh read command -=================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify mesh read - -* AtC fixID = ID of :doc:`fix atc ` instance -* mesh read = name of the AtC sub-command -* filename = name of the file containing the mesh to be read -* f or p = periodicity flags for x-, y-, and z-direction (optional) - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC mesh read myComponent.mesh p p p - fix_modify AtC mesh read myOtherComponent.exo - -Description -""""""""""" - -Reads a mesh from a text or exodus file, and assigns periodic boundary -conditions if needed. - -Restrictions -"""""""""""" - -None - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC mesh create ` -- :doc:`fix_modify AtC mesh write ` - -Default -""""""" - -Periodicity flags are set to false (f) by default. diff --git a/doc/src/atc_mesh_write.rst b/doc/src/atc_mesh_write.rst deleted file mode 100644 index 2636f51fc56..00000000000 --- a/doc/src/atc_mesh_write.rst +++ /dev/null @@ -1,44 +0,0 @@ -.. index:: fix_modify AtC mesh write - -fix_modify AtC mesh write command -=================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify mesh write - -* AtC fixID = ID of :doc:`fix atc ` instance -* mesh write = name of the AtC sub-command -* filename = name of the file containing the mesh to be write - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC mesh write myMesh.mesh - -Description -""""""""""" - -Writes a mesh to a text file. - -Restrictions -"""""""""""" - -None - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC mesh create ` -- :doc:`fix_modify AtC mesh read ` - -Default -""""""" - -None. diff --git a/doc/src/atc_output.rst b/doc/src/atc_output.rst deleted file mode 100644 index 13df4c7d58a..00000000000 --- a/doc/src/atc_output.rst +++ /dev/null @@ -1,61 +0,0 @@ -.. index:: fix_modify AtC output - -fix_modify AtC output command -============================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify output [text|full_text|binary|vector_components|tensor_components] - fix_modify output index [step|time] - -* AtC fixID = ID of :doc:`fix atc ` instance -* *output* or *output index* = name of the AtC sub-command -* filename_prefix = prefix for data files (for *output*) -* frequency = frequency of output in timesteps (for *output*) -* optional keywords for *output*: - - - text = creates text output of index, step and nodal variable values for unique nodes - - full_text = creates text output index, nodal id, step, nodal coordinates and nodal variable values for unique and image nodes - - binary = creates binary EnSight output - - vector_components = outputs vectors as scalar components - - tensor_components = outputs tensor as scalar components (for use with ParaView) - -* *step* or *time* = index output by step or by time (for *output index*) - - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC output heatFE 100 - fix_modify AtC output hardyFE 1 text tensor_components - fix_modify AtC output hardyFE 10 text binary tensor_components - fix_modify AtC output index step - - -Description -""""""""""" - -Creates text and/or binary (EnSight, "gold" format) output of nodal/mesh -data which is transfer/physics specific. Output indexing by step or time -is possible. - -Restrictions -"""""""""""" - -None. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix atc command ` - -Default -""""""" - -No default format. Output indexed by time. diff --git a/doc/src/atc_output_boundary_integral.rst b/doc/src/atc_output_boundary_integral.rst deleted file mode 100644 index 65ad6e835e6..00000000000 --- a/doc/src/atc_output_boundary_integral.rst +++ /dev/null @@ -1,47 +0,0 @@ -.. index:: fix_modify AtC output boundary_integral - -fix_modify AtC output boundary_integral command -=============================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify output boundary_integral faceset [name] - -* AtC fixID = ID of :doc:`fix atc ` instance -* output boundary_integral = name of the AtC sub-command -* fieldname = name of hardy field -* faceset = required keyword -* name= name of faceset - - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC output boundary_integral stress faceset loop1 - - -Description -""""""""""" - -Calculates a surface integral of the given field dotted with the outward -normal of the faces and puts output in the "GLOBALS" file. - -Restrictions -"""""""""""" - -Must be used with the hardy/field type of :doc:`fix atc ` - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -None. diff --git a/doc/src/atc_output_contour_integral.rst b/doc/src/atc_output_contour_integral.rst deleted file mode 100644 index fa6ab8c9d1c..00000000000 --- a/doc/src/atc_output_contour_integral.rst +++ /dev/null @@ -1,48 +0,0 @@ -.. index:: fix_modify AtC output contour_integral - -fix_modify AtC output contour_integral command -============================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify output contour_integral faceset [axis [x|y|z]] - -* AtC fixID = ID of :doc:`fix atc ` instance -* output contour_integral = name of the AtC sub-command -* fieldname = name of hardy field -* faceset = required keyword -* name = name of faceset -* *axis x* or *axis y* or *axis z* = (optional) - - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC output contour_integral stress faceset loop1 - - -Description -""""""""""" - -Calculates a surface integral of the given field dotted with the outward -normal of the faces and puts output in the "GLOBALS" file. - -Restrictions -"""""""""""" - -Must be used with the hardy/field type of :doc:`fix atc ` - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -None. diff --git a/doc/src/atc_output_nodeset.rst b/doc/src/atc_output_nodeset.rst deleted file mode 100644 index e5d1580274d..00000000000 --- a/doc/src/atc_output_nodeset.rst +++ /dev/null @@ -1,49 +0,0 @@ -.. index:: fix_modify AtC output nodeset - -fix_modify AtC output nodeset command -===================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify output nodeset - -* AtC fixID = ID of :doc:`fix atc ` instance -* output nodeset = name of the AtC sub-command -* nodeset_name= name of nodeset to be operated on -* operation = *sum* - - * *sum* = creates nodal sum over nodes in specified nodeset - - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC output nodeset nset1 sum - - -Description -""""""""""" - -Performs operation over the nodes belonging to specified nodeset and -outputs resulting variable values to GLOBALS file. - -Restrictions -"""""""""""" - -None. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix atc command ` - -Default -""""""" - -None. diff --git a/doc/src/atc_output_volume_integral.rst b/doc/src/atc_output_volume_integral.rst deleted file mode 100644 index a740c56e8b9..00000000000 --- a/doc/src/atc_output_volume_integral.rst +++ /dev/null @@ -1,47 +0,0 @@ -.. index:: fix_modify AtC output volume_integral - -fix_modify AtC output volume_integral command -============================================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify output volume_integral - -* AtC fixID = ID of :doc:`fix atc ` instance -* output volume_integral = name of the AtC sub-command -* elementset_name= name of elementset to be integrated over -* fieldname = name of field to integrate - - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC output volume_integral eset1 mass_density - - -Description -""""""""""" - -Performs volume integration of specified field over elementset and -outputs resulting variable values to GLOBALS file. - -Restrictions -"""""""""""" - -None. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix atc command ` - -Default -""""""" - -None. diff --git a/doc/src/atc_pair_interactions.rst b/doc/src/atc_pair_interactions.rst deleted file mode 100644 index d8de219d89d..00000000000 --- a/doc/src/atc_pair_interactions.rst +++ /dev/null @@ -1,47 +0,0 @@ -.. index:: fix_modify AtC pair_interactions - -fix_modify AtC pair_interactions command -======================================== - -fix_modify AtC bond_interactions command -======================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify pair_interactions - fix_modify bond_interactions - -* AtC fixID = ID of :doc:`fix atc ` instance -* *pair_interactions* or *bond_interactions* = name of the AtC sub-command -* *on* or *off* = activate or deactivate - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC pair_interactions off - fix_modify AtC bond_interactions on - -Description -""""""""""" - -Include bonds and/or pairs in stress and heat flux computations. - -Restrictions -"""""""""""" - -None. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -*pair_interactions*\ : on, *bond_interactions*\ : off diff --git a/doc/src/atc_poisson_solver.rst b/doc/src/atc_poisson_solver.rst deleted file mode 100644 index e203c3dc518..00000000000 --- a/doc/src/atc_poisson_solver.rst +++ /dev/null @@ -1,45 +0,0 @@ -.. index:: fix_modify AtC poisson_solver - -fix_modify AtC poisson_solver command -===================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify poisson_solver mesh create - -* AtC fixID = ID of :doc:`fix atc ` instance -* poisson_solver = name of the AtC sub-command -* *nx* *ny* *nz* = number of elements in x, y, and z -* region-id = id of region to be meshed -* *f* or *p* = periodicity flags for x, y, and z - - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC poisson_solver mesh create 10 1 1 feRegion p p p - -Description -""""""""""" - -Creates a uniform mesh in a rectangular region. - -Restrictions -"""""""""""" - -Creates only uniform rectangular grids in rectangular regions. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -None. diff --git a/doc/src/atc_read_restart.rst b/doc/src/atc_read_restart.rst deleted file mode 100644 index 32badbd3a81..00000000000 --- a/doc/src/atc_read_restart.rst +++ /dev/null @@ -1,48 +0,0 @@ -.. index:: fix_modify AtC read_restart - -fix_modify AtC read_restart command -=================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify read_restart - -* AtC fixID = ID of :doc:`fix atc ` instance -* read_restart = name of the AtC sub-command -* file_name = name of AtC restart file - - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC read_restart restart.mydata.AtC - - -Description -""""""""""" - -Reads the current state of the AtC fields from a named text-based restart file. - -Restrictions -"""""""""""" - -The restart file only contains fields and their time derivatives. The -reference positions of the atoms and the commands that initialize the -fix are not saved e.g. an identical mesh containing the same atoms will -have to be recreated. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC write_restart ` - -Default -""""""" - -None. diff --git a/doc/src/atc_remove_molecule.rst b/doc/src/atc_remove_molecule.rst deleted file mode 100644 index 13c0856307c..00000000000 --- a/doc/src/atc_remove_molecule.rst +++ /dev/null @@ -1,45 +0,0 @@ -.. index:: fix_modify AtC remove_molecule - -fix_modify AtC remove_molecule command -====================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify remove_molecule - -* AtC fixID = ID of :doc:`fix atc ` instance -* remove_molecule = name of the AtC sub-command -* tag = tag for tracking a molecule - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC remove_molecule water - -Description -""""""""""" - -Removes tag designated for tracking a specified set of molecules. - -Restrictions -"""""""""""" - -None. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC add_species ` -- :doc:`fix_modify AtC add_molecule ` -- :doc:`fix_modify AtC remove_species ` - -Default -""""""" - -None. diff --git a/doc/src/atc_remove_source.rst b/doc/src/atc_remove_source.rst deleted file mode 100644 index 253166cd3cd..00000000000 --- a/doc/src/atc_remove_source.rst +++ /dev/null @@ -1,44 +0,0 @@ -.. index:: fix_modify AtC remove_source - -fix_modify AtC remove_source command -==================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify remove_source - -* AtC fixID = ID of :doc:`fix atc ` instance -* remove_source = name of the AtC sub-command -* field = field kind name valid for type of physics: *temperature* or *electron_temperature* -* element_set = name of set of elements - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC remove_source temperature groupNAME - -Description -""""""""""" - -Remove a domain source. - -Restrictions -"""""""""""" - -The keyword *all* is reserved and thus not available as element_set name. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC source ` - -Default -""""""" - -None. diff --git a/doc/src/atc_remove_species.rst b/doc/src/atc_remove_species.rst deleted file mode 100644 index b7718a68743..00000000000 --- a/doc/src/atc_remove_species.rst +++ /dev/null @@ -1,45 +0,0 @@ -.. index:: fix_modify AtC remove_species - -fix_modify AtC remove_species command -===================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify remove_species - -* AtC fixID = ID of :doc:`fix atc ` instance -* remove_species = name of the AtC sub-command -* tag = tag for tracking a species - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC remove_species gold - -Description -""""""""""" - -Removes tag designated for tracking a specified species. - -Restrictions -"""""""""""" - -None. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC add_species ` -- :doc:`fix_modify AtC add_molecule ` -- :doc:`fix_modify AtC remove_molecule ` - -Default -""""""" - -None. diff --git a/doc/src/atc_reset_atomic_reference.rst b/doc/src/atc_reset_atomic_reference.rst deleted file mode 100644 index 43acc9b4b25..00000000000 --- a/doc/src/atc_reset_atomic_reference.rst +++ /dev/null @@ -1,46 +0,0 @@ -.. index:: fix_modify AtC reset_atomic_reference_positions - -fix_modify AtC reset_atomic_reference_positions command -======================================================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify reset_atomic_reference_positions - -* AtC fixID = ID of :doc:`fix atc ` instance -* reset_atomic_reference_positions = name of the AtC sub-command - - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC reset_atomic_reference_positions - -Description -""""""""""" - -Resets the atomic positions ATC uses to perform point to field -operations. In can be used to use perfect lattice sites in ATC but a -thermalized or deformed lattice in LAMMPS. - - -Restrictions -"""""""""""" - -None. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -None - diff --git a/doc/src/atc_reset_time.rst b/doc/src/atc_reset_time.rst deleted file mode 100644 index f02c7230111..00000000000 --- a/doc/src/atc_reset_time.rst +++ /dev/null @@ -1,44 +0,0 @@ -.. index:: fix_modify AtC reset_time - -fix_modify AtC reset_time command -================================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify reset_time - -* AtC fixID = ID of :doc:`fix atc ` instance -* reset_time = name of the AtC sub-command -* value = new time value - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC reset_time 0.0 - -Description -""""""""""" - -Resets the simulation time counter. - - -Restrictions -"""""""""""" - -None. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -None - diff --git a/doc/src/atc_sample_frequency.rst b/doc/src/atc_sample_frequency.rst deleted file mode 100644 index e61e9fd6ed8..00000000000 --- a/doc/src/atc_sample_frequency.rst +++ /dev/null @@ -1,44 +0,0 @@ -.. index:: fix_modify AtC sample_frequency - -fix_modify AtC sample_frequency command -======================================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify sample_frequency - -* AtC fixID = ID of :doc:`fix atc ` instance -* sample_frequency = name of the AtC sub-command -* freq = frequency to sample fields in number of steps - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC sample_frequency 10 - -Description -""""""""""" - -Specifies a frequency at which fields are computed for the case where -time filters are being applied. - -Restrictions -"""""""""""" - -Must be used with :doc:`fix atc hardy ` and is only relevant when time filters are being used. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -None. - diff --git a/doc/src/atc_set_reference_pe.rst b/doc/src/atc_set_reference_pe.rst deleted file mode 100644 index f85e3f7ebcc..00000000000 --- a/doc/src/atc_set_reference_pe.rst +++ /dev/null @@ -1,50 +0,0 @@ -.. index:: fix_modify AtC set reference_potential_energy - -fix_modify AtC set reference_potential_energy command -===================================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify set reference_potential_energy [] - -* AtC fixID = ID of :doc:`fix atc ` instance -* set reference_potential_energy = name of the AtC sub-command -* value = optional user specified zero point for PE in native LAMMPS energy units -* filename = optional user specified string for file of nodal PE values to be read-in - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC set reference_potential_energy - fix_modify AtC set reference_potential_energy -0.05 - fix_modify AtC set reference_potential_energy myPEvalues - -Description -""""""""""" - -Used to set various quantities for the post-processing algorithms. It -sets the zero point for the potential energy density using the value -provided for all nodes, or from the current configuration of the lattice -if no value is provided, or values provided within the specified -filename. - -Restrictions -"""""""""""" - -Must be used with :doc:`fix atc hardy ` or :doc:`fix atc field `. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -Defaults to the LAMMPS zero point i.e. isolated atoms. - diff --git a/doc/src/atc_source.rst b/doc/src/atc_source.rst deleted file mode 100644 index ce712c81869..00000000000 --- a/doc/src/atc_source.rst +++ /dev/null @@ -1,48 +0,0 @@ -.. index:: fix_modify AtC source - -fix_modify AtC source command -============================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify source - -* AtC fixID = ID of :doc:`fix atc ` instance -* source = name of the AtC sub-command -* field = field kind name valid for type of physics: *temperature* or *electron_temperature* -* element_set = name of set of elements -* *value* or *function* = value or name of function followed by its parameters - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC source temperature middle temporal_ramp 10.0 0.0 - -Description -""""""""""" - -Add domain sources to the mesh. The units are consistent with LAMMPS's -units for mass, length and time and are defined by the PDE being solved, -e.g. for thermal transfer the balance equation is for energy and source -is energy per time. - -Restrictions -"""""""""""" - -The keyword *all* is reserved and thus not available as element_set name. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC remove_source ` - -Default -""""""" - -None. diff --git a/doc/src/atc_source_integration.rst b/doc/src/atc_source_integration.rst deleted file mode 100644 index a145a7c9f1e..00000000000 --- a/doc/src/atc_source_integration.rst +++ /dev/null @@ -1,42 +0,0 @@ -.. index:: fix_modify AtC source_integration - -fix_modify AtC source_integration command -========================================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify source_integration - -* AtC fixID = ID of :doc:`fix atc ` instance -* source_integration = name of the AtC sub-command -* *fe* or *atom* = (undocumented) - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC source_integration atom - -Description -""""""""""" - -(undocumented) - -Restrictions -"""""""""""" - -None. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -Default is *fe* diff --git a/doc/src/atc_temperature_definition.rst b/doc/src/atc_temperature_definition.rst deleted file mode 100644 index 0194e383141..00000000000 --- a/doc/src/atc_temperature_definition.rst +++ /dev/null @@ -1,48 +0,0 @@ -.. index:: fix_modify AtC temperature_definition - -fix_modify AtC temperature_definition command -============================================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify temperature_definition - -* AtC fixID = ID of :doc:`fix atc ` instance -* temperature_definition = name of the AtC sub-command -* *kinetic* or *total* = (undocumented) - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC temperature_definition kinetic - -Description -""""""""""" - -Change the definition for the atomic temperature used to create the -finite element temperature. The kinetic option is based only on the -kinetic energy of the atoms while the total option uses the total energy -(kinetic + potential) of an atom. - -Restrictions -"""""""""""" - -This command is only valid when using thermal coupling. Also, while not -a formal restriction, the user should ensure that associating a -potential energy with each atom makes physical sense for the total -option to be meaningful. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -*kinetic* diff --git a/doc/src/atc_time_filter.rst b/doc/src/atc_time_filter.rst deleted file mode 100644 index 76163a77b5d..00000000000 --- a/doc/src/atc_time_filter.rst +++ /dev/null @@ -1,46 +0,0 @@ -.. index:: fix_modify AtC filter - -fix_modify AtC filter command -============================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify filter - -* AtC fixID = ID of :doc:`fix atc ` instance -* filter = name of the AtC sub-command -* *on* or *off* or *equilibrate* = Select state of filter - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC filter on - -Description -""""""""""" - -Filters the MD dynamics to construct a more appropriate continuous -field. Equilibrating first filters the time derivatives without changing -the dynamics to provide a better initial condition to the filtered -dynamics. - -Restrictions -"""""""""""" - -Only for use with these specific transfers: thermal, two_temperature - -Related AtC commands -"""""""""""""""""""" -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC filter scale ` -- :doc:`fix_modify AtC equilibrium_start ` - -Default -""""""" - -off diff --git a/doc/src/atc_time_integration.rst b/doc/src/atc_time_integration.rst deleted file mode 100644 index 3eae147a6ed..00000000000 --- a/doc/src/atc_time_integration.rst +++ /dev/null @@ -1,78 +0,0 @@ -.. index:: fix_modify AtC time_integration - -fix_modify AtC time_integration command -======================================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify time_integration - -* AtC fixID = ID of :doc:`fix atc ` instance -* time_integration = name of the AtC sub-command -* descriptor = *gear* or *fractional_step* or *verlet* - - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC time_integration fractional_step - - -Description -""""""""""" - -Command to select the thermal or momentum time integration. - ---------- - -Options for thermal time integration: - -*gear* - atomic velocity update with second order Verlet, nodal temperature update - with third or fourth order Gear, thermostats based on controlling power - -*fractional_step* - atomic velocity update with second order Verlet, mixed nodal temperature - update, 3/4 Gear for continuum and 2 Verlet for atomic contributions, - thermostats based on controlling discrete energy changes - ---------- - -Options for momentum time integration: - -*verlet* - atomic velocity update with second order Verlet, nodal temperature update - with second order Verlet, kinetostats based on controlling force - -*fractional_step* - atomic velocity update with second order Verlet, mixed nodal momentum - update, second order Verlet for continuum and exact second order Verlet for - atomic contributions, kinetostats based on controlling discrete - momentum changes - -*gear* - atomic velocity update with second order Verlet, nodal temperature update - with third or fourth order Gear, kinetostats based on controlling power. - ---------- - -Restrictions -"""""""""""" - -None. - - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -None. diff --git a/doc/src/atc_track_displacement.rst b/doc/src/atc_track_displacement.rst deleted file mode 100644 index f5a2d1742c6..00000000000 --- a/doc/src/atc_track_displacement.rst +++ /dev/null @@ -1,43 +0,0 @@ -.. index:: fix_modify AtC track_displacement - -fix_modify AtC track_displacement command -========================================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify track_displacement - -* AtC fixID = ID of :doc:`fix atc ` instance -* track_displacement = name of the AtC sub-command -* *on* or *off* = (undocumented) - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC track_displacement on - -Description -""""""""""" - -Determines whether displacement is tracked or not. For solids problems -this is a useful quantity, but for fluids it is not relevant. - -Restrictions -"""""""""""" - -Some constitutive models require the displacement field. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -*on* diff --git a/doc/src/atc_unfix.rst b/doc/src/atc_unfix.rst deleted file mode 100644 index c6ada6dcca1..00000000000 --- a/doc/src/atc_unfix.rst +++ /dev/null @@ -1,44 +0,0 @@ -.. index:: fix_modify AtC unfix - -fix_modify AtC unfix command -============================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify unfix - -* AtC fixID = ID of :doc:`fix atc ` instance -* unfix = name of the AtC sub-command -* field = field kind name valid for type of physics: *temperature* or *electron_temperature* -* nodeset = name of set of nodes to apply boundary condition - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC unfix temperature groupNAME - -Description -""""""""""" - -Removes constraint on field values for specified nodes. - -Restrictions -"""""""""""" - -The keyword *all* is reserved and thus not available as nodeset name. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC fix ` - -Default -""""""" - -None. diff --git a/doc/src/atc_unfix_flux.rst b/doc/src/atc_unfix_flux.rst deleted file mode 100644 index 73ef5b17af2..00000000000 --- a/doc/src/atc_unfix_flux.rst +++ /dev/null @@ -1,45 +0,0 @@ -.. index:: fix_modify AtC unfix_flux - -fix_modify AtC unfix_flux command -================================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify unfix_flux - -* AtC fixID = ID of :doc:`fix atc ` instance -* unfix_flux = name of the AtC sub-command -* field = field kind name valid for type of physics: *temperature* or *electron_temperature* -* face_set = name of set of element faces - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC unfix_flux temperature faceSet - -Description -""""""""""" - -Command for removing prescribed normal fluxes e.g. heat_flux, stress. - - -Restrictions -"""""""""""" - -None. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC fix_flux ` - -Default -""""""" - -None. diff --git a/doc/src/atc_write_atom_weights.rst b/doc/src/atc_write_atom_weights.rst deleted file mode 100644 index 40af6193569..00000000000 --- a/doc/src/atc_write_atom_weights.rst +++ /dev/null @@ -1,45 +0,0 @@ -.. index:: fix_modify AtC write_atom_weights - -fix_modify AtC write_atom_weights command -========================================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify write_atom_weights - -* AtC fixID = ID of :doc:`fix atc ` instance -* write_atom_weights = name of the AtC sub-command -* filename = name of file that atomic weights are written to -* frequency = how often writes will occur - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC write_atom_weights atm_wt_file.txt 10 - -Description -""""""""""" - -Command for writing the values of atomic weights to a specified file. - - -Restrictions -"""""""""""" - -None. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` - -Default -""""""" - -None - diff --git a/doc/src/atc_write_restart.rst b/doc/src/atc_write_restart.rst deleted file mode 100644 index 75945e17154..00000000000 --- a/doc/src/atc_write_restart.rst +++ /dev/null @@ -1,47 +0,0 @@ -.. index:: fix_modify AtC write_restart - -fix_modify AtC write_restart command -==================================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix_modify write_restart - -* AtC fixID = ID of :doc:`fix atc ` instance -* write_restart = name of the AtC sub-command -* file_name = name of AtC restart file - - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix_modify AtC write_restart restart.mydata.AtC - - -Description -""""""""""" - -Dumps the current state of the fields to a named text-based restart -file. This done when the command is invoked and not repeated, unlike -the otherwise similar LAMMPS command. - -Restrictions -"""""""""""" - -None. - -Related AtC commands -"""""""""""""""""""" - -- :ref:`fix_modify AtC command overview ` -- :doc:`fix_modify AtC read_restart ` - -Default -""""""" - -None. diff --git a/doc/src/atom_style.rst b/doc/src/atom_style.rst index b551a3c8e00..4651e5d4924 100644 --- a/doc/src/atom_style.rst +++ b/doc/src/atom_style.rst @@ -10,7 +10,7 @@ Syntax atom_style style args -* style = *amoeba* or *angle* or *apip* or *atomic* or *body* or *bond* or *charge* or *dielectric* or *dipole* or *dpd* or *edpd* or *electron* or *ellipsoid* or *full* or *line* or *mdpd* or *molecular* or *oxdna* or *peri* or *smd* or *sph* or *sphere* or *bpm/sphere* or *spin* or *tdpd* or *tri* or *template* or *wavepacket* or *hybrid* +* style = *amoeba* or *angle* or *apip* or *atomic* or *body* or *bond* or *charge* or *dielectric* or *dipole* or *dpd* or *edpd* or *electron* or *ellipsoid* or *full* or *line* or *mdpd* or *molecular* or *oxdna* or *peri* or *smd* or *sph* or *sphere* or *bpm/sphere* or *spin* or *tdpd* or *tri* or *template* or *hybrid* .. parsed-literal:: @@ -225,10 +225,6 @@ the Additional Information section below. - *sphere* + molecule, angmom, tri - - 3-d triangulated rigid body LJ particles - * - *wavepacket* - - *charge* + "wavepacket data" - - :ref:`AWPMD ` - - Antisymmetrized wave packet MD .. note:: diff --git a/doc/src/compute_property_atom.rst b/doc/src/compute_property_atom.rst index f370c31f005..9872153a3c0 100644 --- a/doc/src/compute_property_atom.rst +++ b/doc/src/compute_property_atom.rst @@ -87,7 +87,7 @@ Syntax .. parsed-literal:: - EFF and AWPMD package per-atom properties: + EFF package per-atom properties: espin = electron spin eradius = electron radius ervel = electron radial velocity diff --git a/doc/src/delete_atoms.rst b/doc/src/delete_atoms.rst index 66e671fef5a..e54097a06a3 100644 --- a/doc/src/delete_atoms.rst +++ b/doc/src/delete_atoms.rst @@ -141,7 +141,7 @@ IDs are assigned so that the atoms owned by individual processors have consecutive IDs, as the :doc:`create_atoms ` command explains. This is efficient, but incompatible with molecular systems. -.. versionchanged:: TBD +.. versionchanged:: 10Sep2025 For molecular systems (see the :doc:`atom_style ` command), the atom ID re-assignment now calls the :doc:`reset_atoms id @@ -150,7 +150,7 @@ default setting is *no* in this case. This process does *not* preserve the order of atoms with respect to their atom IDs. See the *condense* keyword below. -.. versionadded:: TBD +.. versionadded:: 10Sep2025 If the *condense* keyword set to *yes*, then after atoms are deleted, the atom IDs are re-assigned in such a way that the order of atom-IDs is diff --git a/doc/src/dump_image.rst b/doc/src/dump_image.rst index 3e5e9f65cdb..f513630b93d 100644 --- a/doc/src/dump_image.rst +++ b/doc/src/dump_image.rst @@ -361,7 +361,7 @@ the input script defines, e.g. Angstroms. ---------- -.. versionadded:: TBD +.. versionadded:: 10Sep2025 The *autobond* keyword enables drawing bonds for systems where bonds are implicit, e.g. for potentials like :doc:`AIREBO ` or @@ -528,7 +528,7 @@ change this via the dump_modify command. ---------- -.. versionadded:: TBD +.. versionadded:: 10Sep2025 The *region* keyword can be used to create a graphical representation of a :doc:`region `. This can be helpful in debugging the diff --git a/doc/src/fix.rst b/doc/src/fix.rst index cfa9e4d34c5..25a539e138e 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -199,7 +199,6 @@ accelerated styles exist. * :doc:`amoeba/bitorsion ` - torsion/torsion terms in AMOEBA force field * :doc:`amoeba/pitorsion ` - 6-body terms in AMOEBA force field * :doc:`append/atoms ` - append atoms to a running simulation -* :doc:`atc ` - initiates a coupled MD/FE simulation * :doc:`atom/swap ` - Monte Carlo atom type swapping * :doc:`atom_weight/apip ` - compute atomic load of an :doc:`APIP potential ` for load balancing * :doc:`ave/atom ` - compute per-atom time-averaged quantities @@ -316,7 +315,6 @@ accelerated styles exist. * :doc:`nve ` - constant NVE time integration * :doc:`nve/asphere ` - NVE for aspherical particles * :doc:`nve/asphere/noforce ` - NVE for aspherical particles without forces -* :doc:`nve/awpmd ` - NVE for the Antisymmetrized Wave Packet Molecular Dynamics model * :doc:`nve/body ` - NVE for body particles * :doc:`nve/dot ` - rigid body constant energy time integrator for coarse grain models * :doc:`nve/dotc/langevin ` - Langevin style rigid body time integrator for coarse grain models @@ -352,7 +350,6 @@ accelerated styles exist. * :doc:`pimd/nvt/bosonic ` - Bosonic Feynman path-integral molecular dynamics with Nose-Hoover thermostat * :doc:`planeforce ` - constrain atoms to move in a plane * :doc:`plumed ` - wrapper on PLUMED free energy library -* :doc:`poems ` - constrain clusters of atoms to move as coupled rigid bodies * :doc:`polarize/bem/gmres ` - compute induced charges at the interface between impermeable media with different dielectric constants with generalized minimum residual (GMRES) * :doc:`polarize/bem/icc ` - compute induced charges at the interface between impermeable media with different dielectric constants with the successive over-relaxation algorithm * :doc:`polarize/functional ` - compute induced charges at the interface between impermeable media with different dielectric constants with the energy variational approach diff --git a/doc/src/fix_atc.rst b/doc/src/fix_atc.rst deleted file mode 100644 index c6bde5dcc45..00000000000 --- a/doc/src/fix_atc.rst +++ /dev/null @@ -1,316 +0,0 @@ -.. index:: fix atc - -fix atc command -=============== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix atc - -* fixID = name of fix -* group = name of group fix is to be applied -* type = *thermal* or *two_temperature* or *hardy* or *field* - -.. parsed-literal:: - - *thermal* = thermal coupling with fields: temperature - *two_temperature* = electron-phonon coupling with field: temperature and electron_temperature - *hardy* = on-the-fly post-processing using kernel localization functions - *field* = on-the-fly post-processing using mesh-based localization functions - -* parameter_file = name of the file with material parameters. Note: Neither hardy nor field requires a parameter file - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix AtC internal atc thermal Ar_thermal.dat - fix AtC internal atc two_temperature Ar_ttm.mat - fix AtC internal atc hardy - fix AtC internal atc field - -Description -""""""""""" - -This fix is the beginning to creating a coupled FE/MD simulation and/or -an on-the-fly estimation of continuum fields. The coupled versions of -this fix do Verlet integration and the post-processing does not. After -instantiating this fix, several other fix_modify commands will be -needed to set up the problem (i.e., define the finite element mesh and -prescribe initial and boundary conditions). - -.. image:: JPG/atc_nanotube.jpg - :align: center - -The following coupling example is typical, but non-exhaustive: - -.. code-block:: LAMMPS - - # ... commands to create and initialize the MD system - - # initial fix to designate coupling type and group to apply it to - # tag group physics material_file - fix AtC internal atc thermal Ar_thermal.mat - - # create a uniform 12 x 2 x 2 mesh that covers region contain the group - # nx ny nz region periodicity - fix_modify AtC mesh create 12 2 2 mdRegion f p p - - # specify the control method for the type of coupling - # physics control_type - fix_modify AtC thermal control flux - - # specify the initial values for the empirical field "temperature" - # field node_group value - fix_modify AtC initial temperature all 30 - - # create an output stream for nodal fields - # filename output_frequency - fix_modify AtC output atc_fe_output 100 - - run 1000 - -likewise for this post-processing example: - -.. code-block:: LAMMPS - - # ... commands to create and initialize the MD system - - # initial fix to designate post-processing and the group to apply it to - # no material file is allowed nor required - fix AtC internal atc hardy - - # for hardy fix, specific kernel function (function type and range) to # be used as a localization function - fix AtC kernel quartic_sphere 10.0 - - # create a uniform 1 x 1 x 1 mesh that covers region contain the group - # with periodicity this effectively creates a system average - fix_modify AtC mesh create 1 1 1 box p p p - - # change from default lagrangian map to eulerian - # refreshed every 100 steps - fix_modify AtC atom_element_map eulerian 100 - - # start with no field defined - # add mass density, potential energy density, stress and temperature - fix_modify AtC fields add density energy stress temperature - - # create an output stream for nodal fields - # filename output_frequency - fix_modify AtC output nvtFE 100 text - - run 1000 - -the mesh's linear interpolation functions can be used as the localization function -by using the field option: - -.. code-block:: LAMMPS - - fix AtC internal atc field - fix_modify AtC mesh create 1 1 1 box p p p - ... - -Note coupling and post-processing can be combined in the same simulations using separate fixes. - ----------- - -Restart, fix_modify, output, run start/stop, minimize info -""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" - -No information about this fix is written to :doc:`binary restart files -`. - -The :doc:`fix_modify ` *energy* option is not supported by -this fix, but this fix does add the kinetic energy imparted to atoms -by the momentum coupling mode of the AtC package to the global -potential energy of the system as part of :doc:`thermodynamic output -`. - -Additional :doc:`fix_modify ` options relevant to this -fix are listed below. - -This fix computes a global scalar which can be accessed by various -:doc:`output commands `. The scalar is the energy -discussed in the previous paragraph. The scalar value is "extensive". - -No parameter of this fix can be used with the -*start/stop* keywords of the :doc:`run ` command. This fix is not -invoked during :doc:`energy minimization `. - -Restrictions -"""""""""""" - -Thermal and two_temperature (coupling) types use a Verlet -time-integration algorithm. The hardy type does not contain its own -time-integrator and must be used with a separate fix that does contain -one (e.g., nve, nvt). In addition, currently: - -* the coupling is restricted to thermal physics -* the FE computations are done in serial on each processor. - -.. _atc_fix_modify: - -Related commands -"""""""""""""""" - -After specifying this fix in your input script, several -:doc:`fix_modify AtC ` commands are used to setup the -problem (e.g., define the finite element mesh and prescribe initial and -boundary conditions). Each of these options has its own doc page. - -*fix_modify* commands for setup: - -* :doc:`fix_modify AtC mesh create ` -* :doc:`fix_modify AtC mesh quadrature ` -* :doc:`fix_modify AtC mesh read ` -* :doc:`fix_modify AtC mesh write ` -* :doc:`fix_modify AtC mesh create_nodeset ` -* :doc:`fix_modify AtC mesh add_to_nodeset ` -* :doc:`fix_modify AtC mesh create_faceset box ` -* :doc:`fix_modify AtC mesh create_faceset plane ` -* :doc:`fix_modify AtC mesh create_elementset ` -* :doc:`fix_modify AtC mesh delete_elements ` -* :doc:`fix_modify AtC mesh nodeset_to_elementset ` -* :doc:`fix_modify AtC boundary type ` -* :doc:`fix_modify AtC internal_quadrature ` -* :doc:`fix_modify AtC time_integration ` -* :doc:`fix_modify AtC extrinsic electron_integration ` -* :doc:`fix_modify AtC internal_element_set ` -* :doc:`fix_modify AtC decomposition ` - -*fix_modify* commands for boundary and initial conditions: - -* :doc:`fix_modify AtC initial ` -* :doc:`fix_modify AtC fix ` -* :doc:`fix_modify AtC unfix ` -* :doc:`fix_modify AtC fix_flux ` -* :doc:`fix_modify AtC unfix_flux ` -* :doc:`fix_modify AtC source ` -* :doc:`fix_modify AtC remove_source ` - -*fix_modify* commands for control and filtering: - -* :doc:`fix_modify AtC control thermal ` -* :doc:`fix_modify AtC control momentum ` -* :doc:`fix_modify AtC control localized_lambda ` -* :doc:`fix_modify AtC control lumped_lambda_solve ` -* :doc:`fix_modify AtC control mask_direction ` -* :doc:`fix_modify AtC filter ` -* :doc:`fix_modify AtC filter scale ` -* :doc:`fix_modify AtC filter type ` -* :doc:`fix_modify AtC equilibrium_start ` -* :doc:`fix_modify AtC extrinsic exchange ` -* :doc:`fix_modify AtC poisson_solver ` - -*fix_modify* commands for output: - -* :doc:`fix_modify AtC output ` -* :doc:`fix_modify AtC output nodeset ` -* :doc:`fix_modify AtC output volume_integral ` -* :doc:`fix_modify AtC output boundary_integral ` -* :doc:`fix_modify AtC output contour_integral ` -* :doc:`fix_modify AtC mesh output ` -* :doc:`fix_modify AtC write_restart ` -* :doc:`fix_modify AtC read_restart ` - -*fix_modify* commands for post-processing: - -* :doc:`fix_modify AtC kernel ` -* :doc:`fix_modify AtC fields ` -* :doc:`fix_modify AtC gradients ` -* :doc:`fix_modify AtC rates ` -* :doc:`fix_modify AtC computes ` -* :doc:`fix_modify AtC on_the_fly ` -* :doc:`fix_modify AtC pair/bond_interactions ` -* :doc:`fix_modify AtC sample_frequency ` -* :doc:`fix_modify AtC set ` - -miscellaneous *fix_modify* commands: - -* :doc:`fix_modify AtC atom_element_map ` -* :doc:`fix_modify AtC atom_weight ` -* :doc:`fix_modify AtC write_atom_weights ` -* :doc:`fix_modify AtC kernel_bandwidth ` -* :doc:`fix_modify AtC reset_time ` -* :doc:`fix_modify AtC reset_atomic_reference_positions ` -* :doc:`fix_modify AtC fe_md_boundary ` -* :doc:`fix_modify AtC boundary_faceset ` -* :doc:`fix_modify AtC consistent_fe_initialization ` -* :doc:`fix_modify AtC mass_matrix ` -* :doc:`fix_modify AtC material ` -* :doc:`fix_modify AtC atomic_charge ` -* :doc:`fix_modify AtC source_integration ` -* :doc:`fix_modify AtC temperature_definition ` -* :doc:`fix_modify AtC track_displacement ` -* :doc:`fix_modify AtC boundary_dynamics ` -* :doc:`fix_modify AtC add_species ` -* :doc:`fix_modify AtC add_molecule ` -* :doc:`fix_modify AtC remove_species ` -* :doc:`fix_modify AtC remove_molecule ` - -Note: a set of example input files with the attendant material files -are included in the ``examples/PACKAGES/atc`` folders. - -Default -""""""" -None - ----------- - -For detailed exposition of the theory and algorithms please see: - -.. _Wagner: - -**(Wagner)** Wagner, GJ; Jones, RE; Templeton, JA; Parks, MA, "An -atomistic-to-continuum coupling method for heat transfer in solids." -Special Issue of Computer Methods and Applied Mechanics (2008) -197:3351. - -.. _Zimmeman2004: - -**(Zimmerman2004)** Zimmerman, JA; Webb, EB; Hoyt, JJ;. Jones, RE; -Klein, PA; Bammann, DJ, "Calculation of stress in atomistic -simulation." Special Issue of Modelling and Simulation in Materials -Science and Engineering (2004), 12:S319. - -.. _Zimmerman2010: - -**(Zimmerman2010)** Zimmerman, JA; Jones, RE; Templeton, JA, "A -material frame approach for evaluating continuum variables in -atomistic simulations." Journal of Computational Physics (2010), -229:2364. - -.. _Templeton2010: - -**(Templeton2010)** Templeton, JA; Jones, RE; Wagner, GJ, "Application -of a field-based method to spatially varying thermal transport -problems in molecular dynamics." Modelling and Simulation in -Materials Science and Engineering (2010), 18:085007. - -.. _Jones: - -**(Jones)** Jones, RE; Templeton, JA; Wagner, GJ; Olmsted, D; Modine, -JA, "Electron transport enhanced molecular dynamics for metals and -semi-metals." International Journal for Numerical Methods in -Engineering (2010), 83:940. - -.. _Templeton2011: - -**(Templeton2011)** Templeton, JA; Jones, RE; Lee, JW; Zimmerman, JA; -Wong, BM, "A long-range electric field solver for molecular dynamics -based on atomistic-to-continuum modeling." Journal of Chemical Theory -and Computation (2011), 7:1736. - -.. _Mandadapu: - -**(Mandadapu)** Mandadapu, KK; Templeton, JA; Lee, JW, "Polarization -as a field variable from molecular dynamics simulations." Journal of -Chemical Physics (2013), 139:054115. - -Please refer to the standard finite element (FE) texts (e.g., T.J.R. -Hughes, *The Finite Element Method,* Dover 2003) for the basics of FE -simulations. diff --git a/doc/src/fix_bond_swap.rst b/doc/src/fix_bond_swap.rst index c87054081d4..c97fc2b162d 100644 --- a/doc/src/fix_bond_swap.rst +++ b/doc/src/fix_bond_swap.rst @@ -233,6 +233,8 @@ This fix is part of the MC package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. +This fix requires using an atom style with molecule IDs. + The settings of the "special_bond" command must be 0,1,1 in order to use this fix, which is typical of bead-spring chains with FENE or harmonic bonds. This means that pairwise interactions between bonded diff --git a/doc/src/fix_flow_gauss.rst b/doc/src/fix_flow_gauss.rst index 6100c5d635a..471b7ba37a8 100644 --- a/doc/src/fix_flow_gauss.rst +++ b/doc/src/fix_flow_gauss.rst @@ -61,16 +61,14 @@ profile-unbiased thermostat. A common use of this fix is to compute a pressure drop across a pipe, pore, or membrane. The pressure profile can be computed in LAMMPS with -:doc:`compute stress/atom ` and :doc:`fix -ave/chunk `, or with the hardy method in :doc:`fix atc -`. Note that the simple :doc:`compute stress/atom -` method is only accurate away from -inhomogeneities in the fluid, such as fixed wall atoms. Further, the -computed pressure profile must be corrected for the acceleration -applied by GD before computing a pressure drop or comparing it to -other methods, such as the pump method :ref:`(Zhu) `. The -pressure correction is discussed and described in :ref:`(Strong) -`. +:doc:`compute stress/atom ` and :doc:`fix ave/chunk +`. Note that the simple :doc:`compute stress/atom +` method is only accurate away from inhomogeneities +in the fluid, such as fixed wall atoms. Further, the computed pressure +profile must be corrected for the acceleration applied by GD before +computing a pressure drop or comparing it to other methods, such as the +pump method :ref:`(Zhu) `. The pressure correction is discussed and +described in :ref:`(Strong) `. For a complete example including the considerations discussed above, see the examples/PACKAGES/flow_gauss directory. diff --git a/doc/src/fix_modify.rst b/doc/src/fix_modify.rst index dacd826f0c3..7a90da8e4aa 100644 --- a/doc/src/fix_modify.rst +++ b/doc/src/fix_modify.rst @@ -153,7 +153,7 @@ communicated among processors), or *late* at the final-integrate stage of each timestep (after any other fixes have finished their post-force tasks). Only the rigid-body integration fixes use this option, which includes :doc:`fix rigid ` and :doc:`fix rigid/small -`, and their variants, and also :doc:`fix poems `. +`, and their variants. The default is *late*\ . If there are other fixes that add forces to individual atoms, then the rigid-body constraints will include these diff --git a/doc/src/fix_modify_atc_commands.rst b/doc/src/fix_modify_atc_commands.rst deleted file mode 100644 index ec326b8bf46..00000000000 --- a/doc/src/fix_modify_atc_commands.rst +++ /dev/null @@ -1,8 +0,0 @@ -fix_modify AtC commands -############################ - -.. toctree:: - :maxdepth: 1 - :glob: - - atc_* diff --git a/doc/src/fix_nve_awpmd.rst b/doc/src/fix_nve_awpmd.rst deleted file mode 100644 index f835758e004..00000000000 --- a/doc/src/fix_nve_awpmd.rst +++ /dev/null @@ -1,59 +0,0 @@ -.. index:: fix nve/awpmd - -fix nve/awpmd command -===================== - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix ID group-ID nve/awpmd - -* ID, group-ID are documented in :doc:`fix ` command -* nve/awpmd = style name of this fix command - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix 1 all nve/awpmd - -Description -""""""""""" - -Perform constant NVE integration to update position and velocity for -nuclei and electrons in the group for the :doc:`Antisymmetrized Wave Packet Molecular Dynamics ` model. V is volume; E is energy. -This creates a system trajectory consistent with the microcanonical -ensemble. - -The operation of this fix is exactly like that described by the :doc:`fix nve ` command, except that the width and width-velocity of -the electron wave functions are also updated. - ----------- - -Restart, fix_modify, output, run start/stop, minimize info -""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" - -No information about this fix is written to :doc:`binary restart files `. None of the :doc:`fix_modify ` options -are relevant to this fix. No global or per-atom quantities are stored -by this fix for access by various :doc:`output commands `. -No parameter of this fix can be used with the *start/stop* keywords of -the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. - -Restrictions -"""""""""""" - -This fix is part of the AWPMD package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` page for more info. - -Related commands -"""""""""""""""" - -:doc:`fix nve ` - -Default -""""""" - -none diff --git a/doc/src/fix_poems.rst b/doc/src/fix_poems.rst deleted file mode 100644 index a43e552fbb2..00000000000 --- a/doc/src/fix_poems.rst +++ /dev/null @@ -1,158 +0,0 @@ -.. index:: fix poems - -fix poems command -================= - -Syntax -"""""" - -.. code-block:: LAMMPS - - fix ID group-ID poems keyword values - -* ID, group-ID are documented in :doc:`fix ` command -* poems = style name of this fix command -* keyword = *group* or *file* or *molecule* - - .. parsed-literal:: - - *group* values = list of group IDs - *molecule* values = none - *file* values = filename - -Examples -"""""""" - -.. code-block:: LAMMPS - - fix 3 fluid poems group clump1 clump2 clump3 - fix 3 fluid poems file cluster.list - -Description -""""""""""" - -Treats one or more sets of atoms as coupled rigid bodies. This means -that each timestep the total force and torque on each rigid body is -computed and the coordinates and velocities of the atoms are updated -so that the collection of bodies move as a coupled set. This can be -useful for treating a large biomolecule as a collection of connected, -coarse-grained particles. - -The coupling, associated motion constraints, and time integration is -performed by the software package `Parallelizable Open source -Efficient Multibody Software (POEMS)` which computes the constrained -rigid-body motion of articulated (jointed) multibody systems -:ref:`(Anderson) `. POEMS was written and is distributed by -Prof Kurt Anderson, his graduate student Rudranarayan Mukherjee, and -other members of his group at Rensselaer Polytechnic Institute (RPI). -Rudranarayan developed the LAMMPS/POEMS interface. For copyright -information on POEMS and other details, please refer to the documents -in the poems directory distributed with LAMMPS. - -This fix updates the positions and velocities of the rigid atoms with -a constant-energy time integration, so you should not update the same -atoms via other fixes (e.g. nve, nvt, npt, temp/rescale, langevin). - -Each body must have a non-degenerate inertia tensor, which means if -must contain at least 3 non-collinear atoms. Which atoms are in which -bodies can be defined via several options. - -For option *group*, each of the listed groups is treated as a rigid -body. Note that only atoms that are also in the fix group are -included in each rigid body. - -For option *molecule*, each set of atoms in the group with a different -molecule ID is treated as a rigid body. - -For option *file*, sets of atoms are read from the specified file and -each set is treated as a rigid body. Each line of the file specifies -a rigid body in the following format: - -ID type atom1-ID atom2-ID atom3-ID ... - -ID as an integer from 1 to M (the number of rigid bodies). Type is -any integer; it is not used by the fix poems command. The remaining -arguments are IDs of atoms in the rigid body, each typically from 1 to -N (the number of atoms in the system). Only atoms that are also in -the fix group are included in each rigid body. Blank lines and lines -that begin with '#' are skipped. - -A connection between a pair of rigid bodies is inferred if one atom is -common to both bodies. The POEMS solver treats that atom as a -spherical joint with 3 degrees of freedom. Currently, a collection of -bodies can only be connected by joints as a linear chain. The entire -collection of rigid bodies can represent one or more chains. Other -connection topologies (tree, ring) are not allowed, but will be added -later. Note that if no joints exist, it is more efficient to use the -:doc:`fix rigid ` command to simulate the system. - -When the poems fix is defined, it will print out statistics on the -total # of clusters, bodies, joints, atoms involved. A cluster in -this context means a set of rigid bodies connected by joints. - -For computational efficiency, you should turn off pairwise and bond -interactions within each rigid body, as they no longer contribute to -the motion. The "neigh_modify exclude" and "delete_bonds" commands -can be used to do this if each rigid body is a group. - -For computational efficiency, you should only define one fix poems -which includes all the desired rigid bodies. LAMMPS will allow -multiple poems fixes to be defined, but it is more expensive. - -The degrees-of-freedom removed by coupled rigid bodies are accounted -for in temperature and pressure computations. Similarly, the rigid -body contribution to the pressure virial is also accounted for. The -latter is only correct if forces within the bodies have been turned -off, and there is only a single fix poems defined. - -Restart, fix_modify, output, run start/stop, minimize info -""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" - -No information about this fix is written to :doc:`binary restart files -`. - -The :doc:`fix_modify ` *virial* option is supported by -this fix to add the contribution due to the added forces and torques -on atoms to both the global pressure and per-atom stress of the system -via the :doc:`compute pressure ` and :doc:`compute -stress/atom ` commands. The former can be -accessed by :doc:`thermodynamic output `. The default -setting for this fix is :doc:`fix_modify virial yes `. - -The :doc:`fix_modify ` *bodyforces* option is supported by -this fix style to set whether per-body forces and torques are computed -early or late in a timestep, i.e. at the post-force stage or at the -final-integrate stage, respectively. - -No global or per-atom quantities are stored by this fix for access by -various :doc:`output commands `. No parameter of this -fix can be used with the *start/stop* keywords of the :doc:`run ` -command. This fix is not invoked during :doc:`energy minimization -`. - -Restrictions -"""""""""""" - -This fix is part of the :ref:`POEMS ` package. It is only -enabled if LAMMPS was built with that package, which also requires the -POEMS library be built and linked with LAMMPS. See the :doc:`Build -package ` page for more info. - -Related commands -"""""""""""""""" - -:doc:`fix rigid `, :doc:`delete_bonds `, -:doc:`neigh_modify ` exclude - -Default -""""""" - -none - ----------- - -.. _Anderson: - -**(Anderson)** Anderson, Mukherjee, Critchley, Ziegler, and Lipton -"POEMS: Parallelizable Open-source Efficient Multibody Software ", -Engineering With Computers (2006). (`link to paper `_) diff --git a/doc/src/pair_awpmd.rst b/doc/src/pair_awpmd.rst deleted file mode 100644 index 604baceb8ad..00000000000 --- a/doc/src/pair_awpmd.rst +++ /dev/null @@ -1,128 +0,0 @@ -.. index:: pair_style awpmd/cut - -pair_style awpmd/cut command -============================ - -Syntax -"""""" - -.. code-block:: LAMMPS - - pair_style awpmd/cut Rc keyword value ... - -* Rc = global cutoff, -1 means cutoff of half the shortest box length -* zero or more keyword/value pairs may be appended -* keyword = *hartree* or *dproduct* or *uhf* or *free* or *pbc* or *fix* or *harm* or *ermscale* or *flex_press* - - .. parsed-literal:: - - *hartree* value = none - *dproduct* value = none - *uhf* value = none - *free* value = none - *pbc* value = Plen - Plen = periodic width of electron = -1 or positive value (distance units) - *fix* value = Flen - Flen = fixed width of electron = -1 or positive value (distance units) - *harm* value = width - width = harmonic width constraint - *ermscale* value = factor - factor = scaling between electron mass and width variable mass - *flex_press* value = none - -Examples -"""""""" - -.. code-block:: LAMMPS - - pair_style awpmd/cut -1 - pair_style awpmd/cut 40.0 uhf free - pair_coeff * * - pair_coeff 2 2 20.0 - -Description -""""""""""" - -This pair style contains an implementation of the Antisymmetrized Wave -Packet Molecular Dynamics (AWPMD) method. Need citation here. Need -basic formulas here. Could be links to other documents. - -Rc is the cutoff. - -The pair_style command allows for several optional keywords -to be specified. - -The *hartree*, *dproduct*, and *uhf* keywords specify the form of the -initial trial wave function for the system. If the *hartree* keyword -is used, then a Hartree multielectron trial wave function is used. If -the *dproduct* keyword is used, then a trial function which is a -product of two determinants for each spin type is used. If the *uhf* -keyword is used, then an unrestricted Hartree-Fock trial wave function -is used. - -The *free*, *pbc*, and *fix* keywords specify a width constraint on -the electron wave packets. If the *free* keyword is specified, then there is no -constraint. If the *pbc* keyword is used and *Plen* is specified as --1, then the maximum width is half the shortest box length. If *Plen* -is a positive value, then the value is the maximum width. If the -*fix* keyword is used and *Flen* is specified as -1, then electrons -have a constant width that is read from the data file. If *Flen* is a -positive value, then the constant width for all electrons is set to -*Flen*\ . - -The *harm* keyword allow oscillations in the width of the -electron wave packets. More details are needed. - -The *ermscale* keyword specifies a unitless scaling factor -between the electron masses and the width variable mass. More -details needed. - -If the *flex_press* keyword is used, then a contribution from the -electrons is added to the total virial and pressure of the system. - -This potential is designed to be used with :doc:`atom_style wavepacket ` definitions, in order to handle the -description of systems with interacting nuclei and explicit electrons. - -The following coefficients must be defined for each pair of atoms -types via the :doc:`pair_coeff ` command as in the examples -above, or in the data file or restart files read by the -:doc:`read_data ` or :doc:`read_restart ` -commands, or by mixing as described below: - -* cutoff (distance units) - -For *awpmd/cut*, the cutoff coefficient is optional. If it is not -used (as in some of the examples above), the default global value -specified in the pair_style command is used. - ----------- - -Mixing, shift, table, tail correction, restart, rRESPA info -""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" - -The :doc:`pair_modify ` mix, shift, table, and tail options -are not relevant for this pair style. - -This pair style writes its information to :doc:`binary restart files `, so pair_style and pair_coeff commands do not need -to be specified in an input script that reads a restart file. - -This pair style can only be used via the *pair* keyword of the -:doc:`run_style respa ` command. It does not support the -*inner*, *middle*, *outer* keywords. - ----------- - -Restrictions -"""""""""""" - none - -Related commands -"""""""""""""""" - -:doc:`pair_coeff ` - -Default -""""""" - -These are the defaults for the pair_style keywords: *hartree* for the -initial wave function, *free* for the wave packet width. diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index dd0d1031a22..9f57d35972d 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -120,7 +120,6 @@ accelerated styles exist. * :doc:`airebo/morse ` - AIREBO with Morse instead of LJ * :doc:`amoeba ` - * :doc:`atm ` - Axilrod-Teller-Muto potential -* :doc:`awpmd/cut ` - Antisymmetrized Wave Packet MD potential for atoms and electrons * :doc:`beck ` - Beck potential * :doc:`body/nparticle ` - interactions between body particles * :doc:`body/rounded/polygon ` - granular-style 2d polygon potential diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst index 225d3fa1c8c..b2c24d66c76 100644 --- a/doc/src/read_data.rst +++ b/doc/src/read_data.rst @@ -877,8 +877,6 @@ of analysis. - atom-ID atom-type molecule-ID template-index template-atom x y z * - tri - atom-ID molecule-ID atom-type triangleflag density x y z - * - wavepacket - - atom-ID atom-type charge espin eradius etag cs_re cs_im x y z * - hybrid - atom-ID atom-type x y z sub-style1 sub-style2 ... @@ -889,7 +887,6 @@ The per-atom values have these meanings and units, listed alphabetically: * bodyflag = 1 for body particles, 0 for point particles * ccN = chemical concentration for tDPD particles for each species (mole/volume units) * cradius = contact radius for SMD particles (distance units) -* cs_re,cs_im = real/imaginary parts of wave packet coefficients * cv = heat capacity (need units) for SPH particles * density = density of particle (mass/distance\^3 or mass/distance\^2 or mass/distance units, depending on dimensionality of particle) * diameter = diameter of spherical atom (distance units) @@ -899,7 +896,6 @@ The per-atom values have these meanings and units, listed alphabetically: * eradius = electron radius (or fixed-core radius) * esph = energy (need units) for SPH particles * espin = electron spin (+1/-1), 0 = nuclei, 2 = fixed-core, 3 = pseudo-cores (i.e. ECP) -* etag = integer ID of electron that each wave packet belongs to * kradius = kernel radius for SMD particles (distance units) * lineflag = 1 for line segment particles, 0 for point or spherical particles * mass = mass of particle (mass units) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 258e5b7cc63..fe5e99c16ad 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2901,6 +2901,7 @@ parallelepiped parallelepipeds Parallelizable parallelization +parallelize parallelized parallelizing param @@ -3682,6 +3683,7 @@ stdout steelblue Stegailov Steinbach +steinhardt Steinhardt Steinhauser Stepaniants diff --git a/examples/COUPLE/plugin/CMakeLists.txt b/examples/COUPLE/plugin/CMakeLists.txt index 4f7ab418478..02332d4a76b 100644 --- a/examples/COUPLE/plugin/CMakeLists.txt +++ b/examples/COUPLE/plugin/CMakeLists.txt @@ -2,7 +2,7 @@ # where the library is loaded dynamically at runtime. ########################################## -cmake_minimum_required(VERSION 3.16) +cmake_minimum_required(VERSION 3.20) # enforce out-of-source build if(${CMAKE_SOURCE_DIR} STREQUAL ${CMAKE_BINARY_DIR}) diff --git a/examples/COUPLE/plugin/liblammpsplugin.c b/examples/COUPLE/plugin/liblammpsplugin.c index d79a807488c..f6af864b339 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.c +++ b/examples/COUPLE/plugin/liblammpsplugin.c @@ -154,6 +154,7 @@ liblammpsplugin_t *liblammpsplugin_load(const char *lib) ADDSYM(get_os_info); ADDSYM(config_has_mpi_support); + ADDSYM(config_has_omp_support); ADDSYM(config_has_gzip_support); ADDSYM(config_has_png_support); ADDSYM(config_has_jpeg_support); diff --git a/examples/COUPLE/plugin/liblammpsplugin.h b/examples/COUPLE/plugin/liblammpsplugin.h index dcc9d982d5d..b96d628cf2c 100644 --- a/examples/COUPLE/plugin/liblammpsplugin.h +++ b/examples/COUPLE/plugin/liblammpsplugin.h @@ -220,6 +220,7 @@ struct _liblammpsplugin { void (*get_os_info)(char *, int); int (*config_has_mpi_support)(); + int (*config_has_omp_support)(); int (*config_has_gzip_support)(); int (*config_has_png_support)(); int (*config_has_jpeg_support)(); diff --git a/examples/COUPLE/simple/CMakeLists.txt b/examples/COUPLE/simple/CMakeLists.txt index 8396e5fb720..3fb931ded04 100644 --- a/examples/COUPLE/simple/CMakeLists.txt +++ b/examples/COUPLE/simple/CMakeLists.txt @@ -1,6 +1,6 @@ # -*- CMake -*- file for simple examples using the LAMMPS library interface -cmake_minimum_required(VERSION 3.16) +cmake_minimum_required(VERSION 3.20) # enforce out-of-source build if(${CMAKE_SOURCE_DIR} STREQUAL ${CMAKE_BINARY_DIR}) diff --git a/examples/PACKAGES/atc/README b/examples/PACKAGES/atc/README deleted file mode 100644 index 73996edb9a8..00000000000 --- a/examples/PACKAGES/atc/README +++ /dev/null @@ -1,245 +0,0 @@ -ATC (Atom To Continuum methods) - -Reese Jones, Jeremy Templeton, Jonathan Zimmerman -rjones@sandia.gov -September 2009 - --------------- - -This directory contains examples run using the AtC library in LAMMPS -in its various coupling and post-processing modes. Descriptions of -the files in each are provided below. In addition to the included -output these examples will "dump" mesh-based data either in binary -(Ensight) format or simple column-based text format (for gnuplot, for -example). - -cauchy_born: - input files: - in.cb_biaxial - Computes Hardy and Cauchy-Born metrics of energy density and stress for an lj/cut Ar system subjected to biaxial deformation equivalent to shearing - in.cb_shear - Computes Hardy and Cauchy-Born metrics of energy density and stress for an lj/cut Ar system subjected to shear deformation - in.cb_unistrain - Computes Hardy and Cauchy-Born metrics of energy density and stress for an lj/cut Ar system subjected to uniaxial strain deformation - in.cb_unistrain - Computes Hardy and Cauchy-Born metrics of energy density and stress for an lj/cut Ar system subjected to uniaxial strain deformation - in.cb_unistrain_eam - Computes Hardy and Cauchy-Born metrics of energy density and stress for an EAM Cu system subjected to uniaxial strain deformation - in.cb_unistrain_eam_linear - Computes Hardy and Cauchy-Born metrics of energy density and stress for an EAM Au system subjected to uniaxial strain deformation; Compares non-linear Cauchy-Born expressions with linearized versions - in.cb_volumetric - Computes Hardy and Cauchy-Born metrics of energy density and stress for an lj/cut Ar system subjected to volumetric stretching - in.flying_cube - Computes Hardy fields for a small block of LJ material undergoing translation in the x-direction through the periodic boundary - in.ftcb_constV - Computes Hardy and Cauchy-Born metrics of energy density and stress for an lj/cut Ar system undergoing dynamics at a finite temperature. - in.read_xref - Test for reading an atomic reference configuration - - material files: - Ar_CauchyBorn.mat - Parameters used for constructing a Cauchy-Born equivalent model of a lj/cut Ar material - Ar_CauchyBorn_linear.mat - Parameters used for constructing a linearized Cauchy-Born equivalent model of a lj/cut Ar material - Au_CauchyBorn.mat - Parameters used for constructing a Cauchy-Born equivalent model of a lj/smooth/linear Au material - Au_CauchyBorn.mat - Parameters used for constructing a linearized Cauchy-Born equivalent model of a lj/smooth/linear Au material - Au_eam.mat - Parameters used for constructing a Cauchy-Born equivalent model of an EAM Au material - Au_eam_linear.mat - Parameters used for constructing a linearized Cauchy-Born equivalent model of an EAM Au material - Cu_CauchyBorn.mat - Parameters used for constructing a Cauchy-Born equivalent model of an EAM Cu material - - output files: - XXX.screen - Screen/console output generated by running in.XXX - -drift_diffusion - input files: - in.convective_pulse - 1D Haynes-Schockley pulse in copper with electron convection - in.ddm_schrodinger - 1D Haynes Schockley pulse in silicon using Schrodinger-Poisson model for electron density - in.finite_well - Quasi-static, 1D Schrodinger-Poisson electron density in a finite energy well - in.no_atoms_ddm - 1D Haynes--Schockley pulse in silicon with drift from an applied potential - in.null_material_ddm - 2D Argon drift diffusion with part of the region not including electron effects but including the electric potential - in.poisson1d_noatoms - Static 1D drift-diffusion model in silicon with a self consistent poisson solution for the electron density - in.poisson2d_noatoms - Static 2D drift-diffusion model in a CNT with a self consistent poisson solution for the electron density - in.schrodinger_poisson2d_XXX -Static 2D drift-diffusion model in silicon with a schrodinger-poisson solution for the elctron desntiy and electric fields and different mechanisms for drift: no-atoms (follows electric field), convective (electron convection), Jconstraint (conservation of current) - XXX_ddm_XXX.mat - Two-temperature and electron diffusion properties - XXX_cddm.mat - Two-temperaure, electron diffusion and convection properties - XXX_schrodinger.mat - Two-temperature, electron diffusion (and sometimes convection), and Schrodinger-Poisson parameters - Si_ddm_thermopower.mat - - - output files: - XXX.screen - Screen/console output generated by running in.XXX - -elastic: - input files: - in.bar1d - Quasi-1D elastic wave propagation with coupling using momentum constraints - in.bar1d_damped - Quasi-1D elastic wave propagation with damped materials and ghost atoms for propagating waves out of MD region - in.bar1d_flux - Quasi-1D elastic wave propagation with coupling using boundary stresses from FEM - in.bar1d_frac_step - Quasi-1D elastic wave propagation with a fractional step time integrator - in.bar1d_ghost_flux - Quasi-1D elastic wave propagation with coupling using boundary stresses from ghost atoms - in.bar1d_thermo_elastic - Quasi-1D finite temperature elastic wave propagation - in.cnt_electrostatic - Mechanical response of CNT with fixed charge density in an electric field - in.cnt_electrostatic2 - Mechanical response of CNT with self-consistent charge density and electric field - in.cnt_fixed_charge - Mechancial response of CNT with fixed atomic charges in an electric field - in.eam_energy - Quasi-static/quasi-1D coupling and transfer extraction of energy density for EAM gold - in.electron_density - Mechanical response of different CNT models with a self-consistent electron density and electric field - in.electrostatic_bending_dos - Quasi-static bending of a CNT using a quantum density of states model for electron density - in.no_atoms - FE solution of a box subject to an initial displacement condition - in.no_atoms_cb - FE solution of a box subject to an initial displacement condition with a Cauchy-Born material model - in.no_atoms_cb_linear -FE solution of a box subject to an initial displacement condition with a linear Cauchy-Born material model - Ar_CauchyBornLinear.mat - Linear Cauchy Born material model for argon - Ar_CauchyBorn.mat - Cauchy-Born material model for argon - Ar_damped.mat - Argon elastic and fictitious damping material properties - Ar_elastic.mat - Argon elastic properties - Ar_thermo_elastic.mat - Argon elastic and thermal properties - Au_elastic.mat - Gold elastic properties - CNT_electrostatic2.mat - CNT elastic, electric field, and linear field/electron density properties - CNT_electrostatic.mat - CNT elastic and electric field properties - CNT_id.mat - CNT elastic and electric field properties - CNT.mat - Mechanical, electrical, and various field/electron density properties - - output files: - XXX.screen - Screen/console output generated by running in.XXX - -fluids: - input_files: - in.bar1d_fluids - Quasi-1D FE/MD temperature coupling for liquid argon - in.concentration - Quasi-1D double layer with ion concentration controlled in some elements - in.conducting_interface - Quasi-2D double layer with a material model for a conducting solid - in.dielectric_interface - Quasi-2D double layer with a material model for a dielectric solid - in.double_layer - 3D double layer charging - in.liquid_electrostatic - Quasi-1D double layer with a fixed potential surface - in.opp_force - Computes electrostatic interactions between two oppositely charged groups in an argon lattice - in.poisson - Computes electrostatic interactions in a charged LJ fluid - in.shear_flow - Poisseuille flow - in.shear_no_atoms - No atom viscosity solution - Ar_electrostatic.mat - Liquid argon density and electrical properties - Ar_species_dl.mat - Faux mass density and electrical properties - Ar_species.mat - Electrical properties - Ar_thermal.mat - thermal properties of liquid argon - Ar_visc_no_atoms.mat - Viscous flow model - Ar_viscosity.mat - Viscous flow properties for liquid argon - -hardy: - input files: - in.consistency - Small block of EAM Copper is used to confirm the - consistency between the atc calculations of 1st Piola-Kirchhoff (P-K) - stress, displacment gradient, and strain energy density for various - amounts of uniaxial strain. - in.eam_kernel_convergence - Block of EAM Gold is used to examine the - variation of the atc estimate of 1st P-K stress with size of localization - (averaging) volume. Volume is spherical, and kernel function - is quartic depending on radial distance from sphere center. - in.eam_unistrain_xxxx - Long block of EAM Copper is subjected to uniaxial - stretching and estimates of 1st P-K stress, energy density, displacement - and displacement gradient are calculated. The end-suffix denotes the - localization volume shape and kernel function type: - cell - 3D rectangular elements with step-functions at cell boundary - mesh - 3D rectangular elements with linear "tent" functions - qcylinder - cylindrical volume with quartic function dependent on - distance from cylinder axis - qsphere - spherical volume with quartic function dependent on - distance from sphere center - step - spherical volume with step-function at sphere boundary - in.eam_volume_stretch - Small block of EAM Copper is equitriaxially - stretched and estimates of 1st P-K stress, energy density, and mass - density are calculated. - in.eshelby_static - Static calculation of eshelby stress. - in.nvt - Block of Lennard-Jones Argon is simulated at 30K for 1000 timesteps. - - output files: - XXX.log - LAMMPS log file generated by running in.XXX - XXX.screen - Screen/console output generated by running in.XXX - -elastic: - input files: - in.bar1d - Quasi-1D elastic wave propagation with coupling using momentum constraints - in.bar1d_damped - Quasi-1D elastic wave propagation with damped materials and ghost atoms for propagating waves out of MD region - in.bar1d_flux - Quasi-1D elastic wave propagation with coupling using boundary stresses from FEM - in.bar1d_frac_step - Quasi-1D elastic wave propagation with a fractional step time integrator - in.bar1d_ghost_flux - Quasi-1D elastic wave propagation with coupling using boundary stresses from ghost atoms - in.bar1d_thermo_elastic - Quasi-1D finite temperature elastic wave propagation - in.cnt_electrostatic - Mechanical response of CNT with fixed charge density in an electric field - in.cnt_electrostatic2 - Mechanical response of CNT with self-consistent charge density and electric field - in.cnt_fixed_charge - Mechancial response of CNT with fixed atomic charges in an electric field - in.eam_energy - Quasi-static/quasi-1D coupling and transfer extraction of energy density for EAM gold - in.electron_density - Mechanical response of different CNT models with a self-consistent electron density and electric field - in.electrostatic_bending_dos - Quasi-static bending of a CNT using a quantum density of states model for electron density - in.no_atoms - FE solution of a box subject to an initial displacement condition - in.no_atoms_cb - FE solution of a box subject to an initial displacement condition with a Cauchy-Born material model - in.no_atoms_cb_linear -FE solution of a box subject to an initial displacement condition with a linear Cauchy-Born material model - Ar_CauchyBornLinear.mat - Linear Cauchy Born material model for argon - Ar_CauchyBorn.mat - Cauchy-Born material model for argon - Ar_damped.mat - Argon elastic and fictitious damping material properties - Ar_elastic.mat - Argon elastic properties - Ar_thermo_elastic.mat - Argon elastic and thermal properties - Au_elastic.mat - Gold elastic properties - CNT_electrostatic2.mat - CNT elastic, electric field, and linear field/electron density properties - CNT_electrostatic.mat - CNT elastic and electric field properties - CNT_id.mat - CNT elastic and electric field properties - CNT.mat - Mechanical, electrical, and various field/electron density properties - - output files: - XXX.screen - Screen/console output generated by running in.XXX - -mesh: - input_files: - in.gaussianICXd_YYY - Initial Gaussian temperature profile in X dimensions (1/2) decay using a YYY mesh type (hex, hex20, hex27, tet - in.kernel2d_YYY - hardy post-processing of initial Gaussian temperature profiles using a YYY mesh type (hex,tet) - in.mesh2d_tet - field-based hardy post-processing of initial Gaussian temperature profile using a 2d tet mesh - in.semicircle - heated semi-cicular domain using an unstructured 2d hex mesh - Ar_ttm.mat - two-temperature material model for argon - - output files: - XXX.screen - Screen/console output generated by running in.XXX - -molecule: - input_files: - in.harmonic_bonds - Stress and heat flux calculation for a bonded lattice - in.polarize - Polarization calculation for water subject to an electric field - in.quartic_bonds - Stress and energy calculation for a system with bonds and pairs - in.water - Water polarization from an applied field using multiscale-based atomic weights - water.mat - Electrical properties for water cases - - output files: - XXX.screen - Screen/console output generated by running in.XXX - -thermal: - input files: - in.bar1d - Atoms comprise a subset of a 1D finite element bar, - heated at the left end and cooled at the right end. - A Gaussian isokinetic thermostat is used to keep the atomic - kinetic temperature equal to the finite element temperature - at the boundaries. - in.bar1d_all_atoms - Fixed temperature and fixed flux boundary conditions are applied to a quasi-1D bar of atoms - in.bar1d_combined - Quasi-1D coupled heat flux using the kinetic + potential energy definition - in.bar1d_flux - Same setup and geometry as in.bar1d. - A Gaussian isokinetic thermostat is used to transfer - the FE heat flux to the atoms at the boundaries. - in.bar1d_frac_step - Quasi-1D all atom heat flux with fixed temperature boundaries using fractional step time integration - in.bar1d_hoover - Quasi-1D coupled heat flux using the kinetic + potential energy definition and fixed-temperature coupling mode - in.bar1d_interpolate - Quasi-1D coupled heat flux using the interpolation-based reconstruction to estimate the heat flux - in.bar1d_lumped - Quasi-1D coupled heat flux using localized heat flux control and time filtering - in.no_atoms - FE solution to a heat source temperature distribution - Ar_thermal.mat - Material parameter file specifying - the thermal properties of argon. - temp.init - Initial set of atomic positions and velocities. - - output files: - XXX.log - LAMMPS log file generated by running in.XXX - -two_temperature: - input files: - in.bar1d_ttm - Atoms comprise a subset of a 1D finite element bar, - with a high fixed electron temperature on the left end - and low fixed phonon and electron temperatures on the right end. - A Gaussian isokinetic thermostat is used to transfer energy - from the electron temperature field to the atoms. - in.cutout - demonstrates how to delete elements from an intrinsic atc mesh. - in.gaussianIC_ttm - Atoms fully overlap an FE mesh with an initially - elevated electron temperature having a Gaussian distribution. - in.no_atoms - Heating followed by relaxation is simulated on a FE mesh. - in.restart - Demonstrates how to use atc restart commands. - in.uniform_exchange - Electron and kinetic temperatures are initially - spatially uniform but out of equilibrium, followed by relaxation. - in.uniform_heating - Initially equal electron and kinetic temperatures - are subjected to heating of the kinetic temperature only. The kinetic - temperature is fixed at both ends while the electrons are insulated. - Ar_ttm.mat - Material parameter file specifying - the kinetic and electric thermal properties of argon. - Cu_ttm.mat - Material parameter file specifying - the kinetic and electric thermal properties of copper. - temp.init - Initial set of atomic positions and velocities for most cases. - uniform_exchange_init.data - Initial set of atomic positions and velocities - for in.uniform_exchange - uniform_heating_init.data - Initial set of atomic positions and velocities - for in.uniform_heating - - output files: - XXX.log - LAMMPS log file generated by running in.XXX diff --git a/examples/PACKAGES/atc/cauchy_born/Ar_CauchyBorn.mat b/examples/PACKAGES/atc/cauchy_born/Ar_CauchyBorn.mat deleted file mode 100644 index 28530f90e34..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/Ar_CauchyBorn.mat +++ /dev/null @@ -1,7 +0,0 @@ -material Ar real -stress cauchy-born - pair_style lj/cut 13.5 #pair_style lj/cut r_cut - pair_coeff 0.238 3.405 #pair_coeff epsilon sigma -# temperature 0 -# linear -end diff --git a/examples/PACKAGES/atc/cauchy_born/Ar_CauchyBorn_linear.mat b/examples/PACKAGES/atc/cauchy_born/Ar_CauchyBorn_linear.mat deleted file mode 100644 index 76329bd5c11..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/Ar_CauchyBorn_linear.mat +++ /dev/null @@ -1,7 +0,0 @@ -material Ar real -stress cauchy-born - pair_style lj/cut 13.5 #pair_style lj/cut r_cut - pair_coeff 0.238 3.405 #pair_coeff epsilon sigma -# temperature 0 - linear -end diff --git a/examples/PACKAGES/atc/cauchy_born/Au_CauchyBorn.mat b/examples/PACKAGES/atc/cauchy_born/Au_CauchyBorn.mat deleted file mode 100644 index dca86b43611..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/Au_CauchyBorn.mat +++ /dev/null @@ -1,6 +0,0 @@ -material Au real -stress cauchy-born -pair_style lj/smooth/linear 5.456108274435118 #pair_style lj/smooth/linear r_cut -pair_coeff 0.7242785984051078 2.598146797350056 #pair_coeff epsilon sigma -#linear -end diff --git a/examples/PACKAGES/atc/cauchy_born/Au_CauchyBorn_linear.mat b/examples/PACKAGES/atc/cauchy_born/Au_CauchyBorn_linear.mat deleted file mode 100644 index c504dfb5895..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/Au_CauchyBorn_linear.mat +++ /dev/null @@ -1,6 +0,0 @@ -material Au real -stress cauchy-born - pair_style lj/smooth/linear 5.456108274435118 #pair_style lj/smooth/linear r_cut - pair_coeff 0.7242785984051078 2.598146797350056 #pair_coeff epsilon sigma - linear -end diff --git a/examples/PACKAGES/atc/cauchy_born/Au_eam.mat b/examples/PACKAGES/atc/cauchy_born/Au_eam.mat deleted file mode 100644 index fc3d74694bc..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/Au_eam.mat +++ /dev/null @@ -1,5 +0,0 @@ -material Au metal - stress cauchy-born - pair_style eam - end -end diff --git a/examples/PACKAGES/atc/cauchy_born/Au_eam_linear.mat b/examples/PACKAGES/atc/cauchy_born/Au_eam_linear.mat deleted file mode 100644 index 61a26e75fd0..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/Au_eam_linear.mat +++ /dev/null @@ -1,6 +0,0 @@ -material Au metal - stress cauchy-born - pair_style eam - linear - end -end diff --git a/examples/PACKAGES/atc/cauchy_born/Au_u3.eam b/examples/PACKAGES/atc/cauchy_born/Au_u3.eam deleted file mode 120000 index 2ace8a41627..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/Au_u3.eam +++ /dev/null @@ -1 +0,0 @@ -../../../../potentials/Au_u3.eam \ No newline at end of file diff --git a/examples/PACKAGES/atc/cauchy_born/Cu_CauchyBorn.mat b/examples/PACKAGES/atc/cauchy_born/Cu_CauchyBorn.mat deleted file mode 100644 index 95bf4836316..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/Cu_CauchyBorn.mat +++ /dev/null @@ -1,5 +0,0 @@ -material Cu real -stress cauchy-born -pair_style eam -#linear -end diff --git a/examples/PACKAGES/atc/cauchy_born/cb_biaxial.screen b/examples/PACKAGES/atc/cauchy_born/cb_biaxial.screen deleted file mode 100644 index 2f99e728509..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/cb_biaxial.screen +++ /dev/null @@ -1,402 +0,0 @@ -LAMMPS (30 Aug 2013) -units real -atom_style atomic -variable lattice_constant equal 5.256227487 -variable c equal 6 -variable L equal $c*${lattice_constant} -variable L equal 6*${lattice_constant} -variable L equal 6*5.2562274870000003091 -variable d equal 0.005 -variable s equal 1.005 -variable is equal 1.0/$s -variable is equal 1.0/1.0049999999999998934 -variable V0 equal $L*$L*3*${lattice_constant} -variable V0 equal 31.537364922000001854*$L*3*${lattice_constant} -variable V0 equal 31.537364922000001854*31.537364922000001854*3*${lattice_constant} -variable V0 equal 31.537364922000001854*31.537364922000001854*3*5.2562274870000003091 -# create system -lattice fcc ${lattice_constant} origin 0.25 0.25 0.25 -lattice fcc 5.2562274870000003091 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.25623 5.25623 5.25623 -region box block 0 $c 0 $c 0 3 -region box block 0 6 0 $c 0 3 -region box block 0 6 0 6 0 3 -boundary p p p -create_box 1 box -Created orthogonal box = (0 0 0) to (31.5374 31.5374 15.7687) - 2 by 2 by 1 MPI processor grid -create_atoms 1 box -Created 432 atoms -mass 1 39.95 -group all region box -432 atoms in group all -pair_style lj/cut 13.5 -pair_coeff 1 1 0.238 3.405 -# ID group atc PhysicsType ParameterFile -fix AtC all atc field Ar_CauchyBorn.mat -ATC: constructing shape function field estimate with parameter file Ar_CauchyBorn.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 -fix_modify AtC mesh create $c $c 1 box p p p -fix_modify AtC mesh create 6 $c 1 box p p p -fix_modify AtC mesh create 6 6 1 box p p p - ATC: created uniform mesh with 98 nodes, 36 unique nodes, and 36 elements -fix_modify AtC fields none -fix_modify AtC fields add displacement -fix_modify AtC fields add internal_energy stress cauchy_born_energy cauchy_born_stress -fix_modify AtC gradients add displacement -fix_modify AtC set reference_potential_energy 0. -#fix_modify AtC fields add elastic_deformation_gradient -fix_modify AtC output cb_biaxialFE 1 full_text tensor_components - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -log cb_biaxial.log -thermo 100 -variable gamma1 equal 0.0 -variable gamma2 equal 0.0 -variable dv equal 1.0 -variable step equal 0 -thermo_style custom step v_step pxx pyy pzz pxy pxz pyz v_gamma1 pe v_dv -timestep 0.0 -min_modify line quadratic -timestep 0.0 -variable i loop 4 -label loop_i - print ">>> step $i ${gamma1} ${gamma2}" ->>> step 1 0 0 - minimize 1.e-20 1.e-20 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) -Setting up minimization ... - ATC: CB stiffness: 7.56717 Einstein freq: 0.355649 - ATC: computing bond matrix ...........done -Memory usage per processor = 23.7277 Mbytes -Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv - 0 0 -4.8909909e-07 -4.8909886e-07 -4.8910238e-07 3.8880943e-13 -1.7762988e-12 -1.6027127e-12 0 -871.99483 1 - 1 0 -4.8909976e-07 -4.8909976e-07 -4.8910453e-07 5.2088849e-13 -1.9469417e-12 -1.714206e-12 0 -871.99483 1 -Loop time of 0.00512052 on 4 procs for 1 steps with 432 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -871.994833749 -871.994833749 -871.994833749 - Force two-norm initial, final = 3.34475e-13 2.07006e-13 - Force max component initial, final = 1.93109e-14 1.59178e-14 - Final line search alpha, max atom move = 1 1.59178e-14 - Iterations, force evaluations = 1 2 - -Pair time (%) = 0.00403851 (78.8693) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000856876 (16.7342) -Outpt time (%) = 0 (0) -Other time (%) = 0.000225127 (4.39656) - -Nlocal: 108 ave 108 max 108 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 2808 ave 2808 max 2808 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 23112 ave 23112 max 23112 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 46224 ave 46224 max 46224 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 184896 -Ave neighs/atom = 428 -Neighbor list builds = 0 -Dangerous builds = 0 - run 1 -Setting up run ... - ATC: computing bond matrix ...........done -Memory usage per processor = 23.0409 Mbytes -Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv - 1 0 -4.8909914e-07 -4.8909896e-07 -4.8910453e-07 -2.1357027e-14 -1.8692798e-12 -1.5977131e-12 0 -871.99483 1 - 2 0 -4.8909914e-07 -4.8909896e-07 -4.8910453e-07 -2.1357027e-14 -1.8692798e-12 -1.5977131e-12 0 -871.99483 1 -Loop time of 0.112994 on 4 procs for 1 steps with 432 atoms - -Pair time (%) = 0.00135452 (1.19875) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000260293 (0.230361) -Outpt time (%) = 0.000591516 (0.523494) -Other time (%) = 0.110788 (98.0474) - -Nlocal: 108 ave 108 max 108 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 2808 ave 2808 max 2808 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 23112 ave 23425 max 22860 min -Histogram: 1 0 1 0 0 1 0 0 0 1 -FullNghs: 46224 ave 46224 max 46224 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 184896 -Ave neighs/atom = 428 -Neighbor list builds = 0 -Dangerous builds = 0 - variable step equal ${step}+1 - variable step equal 0+1 - change_box all x scale $s y scale ${is} remap - change_box all x scale 1.0049999999999998934 y scale ${is} remap - change_box all x scale 1.0049999999999998934 y scale 0.99502487562189068093 remap -Changing box ... - orthogonal box = (-0.0788434 0 0) to (31.6162 31.5374 15.7687) - orthogonal box = (-0.0788434 0.0784512 0) to (31.6162 31.4589 15.7687) - variable gamma1 equal lx/$L-1.0 - variable gamma1 equal lx/31.537364922000001854-1.0 - variable gamma2 equal ly/$L-1.0 - variable gamma2 equal ly/31.537364922000001854-1.0 - variable dv equal vol/${V0} - variable dv equal vol/15683.616509356999813 -next i -jump in.cb_biaxial loop_i - print ">>> step $i ${gamma1} ${gamma2}" ->>> step 2 0.0049999999999998934186 -0.0049751243781092080454 - minimize 1.e-20 1.e-20 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) -Setting up minimization ... - ATC: computing bond matrix ...........done -Memory usage per processor = 23.7277 Mbytes -Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv - 2 1 -91.357902 91.748981 5.9495117 4.4461448e-13 -1.151199e-12 -1.6213907e-12 0.005 -871.8904 1 - 4 1 -91.357902 91.748981 5.9495117 1.1843442e-13 -1.1753736e-12 2.0631862e-13 0.005 -871.8904 1 -Loop time of 0.00762445 on 4 procs for 2 steps with 432 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -871.890401015 -871.890401015 -871.890401015 - Force two-norm initial, final = 5.08157e-13 2.70169e-13 - Force max component initial, final = 5.63517e-14 1.97412e-14 - Final line search alpha, max atom move = 1 1.97412e-14 - Iterations, force evaluations = 2 4 - -Pair time (%) = 0.00648111 (85.0043) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000829577 (10.8805) -Outpt time (%) = 0 (0) -Other time (%) = 0.000313759 (4.11517) - -Nlocal: 108 ave 108 max 108 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 2808 ave 2808 max 2808 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 23112 ave 23425 max 22860 min -Histogram: 1 0 1 0 0 1 0 0 0 1 -FullNghs: 46224 ave 46224 max 46224 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 184896 -Ave neighs/atom = 428 -Neighbor list builds = 0 -Dangerous builds = 0 - run 1 -Setting up run ... - ATC: computing bond matrix ...........done -Memory usage per processor = 23.0409 Mbytes -Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv - 4 1 -91.357902 91.748981 5.9495117 3.2472389e-13 -1.1753736e-12 2.21851e-13 0.005 -871.8904 1 - 5 1 -91.357902 91.748981 5.9495117 3.2472389e-13 -1.1753736e-12 2.21851e-13 0.005 -871.8904 1 -Loop time of 0.117523 on 4 procs for 1 steps with 432 atoms - -Pair time (%) = 0.00136477 (1.16128) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000315309 (0.268296) -Outpt time (%) = 0.00367075 (3.12344) -Other time (%) = 0.112172 (95.447) - -Nlocal: 108 ave 108 max 108 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 2808 ave 2808 max 2808 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 23112 ave 23233 max 22979 min -Histogram: 1 0 0 1 0 0 0 1 0 1 -FullNghs: 46224 ave 46224 max 46224 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 184896 -Ave neighs/atom = 428 -Neighbor list builds = 0 -Dangerous builds = 0 - variable step equal ${step}+1 - variable step equal 1+1 - change_box all x scale $s y scale ${is} remap - change_box all x scale 1.0049999999999998934 y scale ${is} remap - change_box all x scale 1.0049999999999998934 y scale 0.99502487562189068093 remap -Changing box ... - orthogonal box = (-0.158081 0.0784512 0) to (31.6954 31.4589 15.7687) - orthogonal box = (-0.158081 0.156512 0) to (31.6954 31.3809 15.7687) - variable gamma1 equal lx/$L-1.0 - variable gamma1 equal lx/31.537364922000001854-1.0 - variable gamma2 equal ly/$L-1.0 - variable gamma2 equal ly/31.537364922000001854-1.0 - variable dv equal vol/${V0} - variable dv equal vol/15683.616509356999813 -next i -jump in.cb_biaxial loop_i - print ">>> step $i ${gamma1} ${gamma2}" ->>> step 3 0.010024999999999728573 -0.009925496893640972651 - minimize 1.e-20 1.e-20 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) -Setting up minimization ... - ATC: computing bond matrix ...........done -Memory usage per processor = 23.7277 Mbytes -Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv - 5 2 -171.87971 184.21354 24.007425 2.4269349e-13 3.1283039e-12 2.293625e-12 0.010025 -871.15868 1 - 7 2 -171.87971 184.21354 24.007425 -1.0629975e-12 1.690591e-12 2.2967994e-12 0.010025 -871.15868 1 -Loop time of 0.00757968 on 4 procs for 2 steps with 432 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -871.158684158 -871.158684158 -871.158684158 - Force two-norm initial, final = 5.1376e-13 2.56079e-13 - Force max component initial, final = 5.97855e-14 2.52853e-14 - Final line search alpha, max atom move = 1 2.52853e-14 - Iterations, force evaluations = 2 4 - -Pair time (%) = 0.00633496 (83.5782) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00088197 (11.636) -Outpt time (%) = 0 (0) -Other time (%) = 0.000362754 (4.78587) - -Nlocal: 108 ave 108 max 108 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 2808 ave 2808 max 2808 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 23112 ave 23234 max 22979 min -Histogram: 1 0 0 1 0 0 0 1 0 1 -FullNghs: 46224 ave 46224 max 46224 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 184896 -Ave neighs/atom = 428 -Neighbor list builds = 0 -Dangerous builds = 0 - run 1 -Setting up run ... - ATC: computing bond matrix ...........done -Memory usage per processor = 23.0409 Mbytes -Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv - 7 2 -171.87971 184.21354 24.007425 -3.1622962e-13 1.6206953e-12 2.2890332e-12 0.010025 -871.15868 1 - 8 2 -171.87971 184.21354 24.007425 -3.1622962e-13 1.6206953e-12 2.2890332e-12 0.010025 -871.15868 1 -Loop time of 0.114526 on 4 procs for 1 steps with 432 atoms - -Pair time (%) = 0.00134146 (1.17132) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000257552 (0.224885) -Outpt time (%) = 0.00364625 (3.18378) -Other time (%) = 0.109281 (95.42) - -Nlocal: 108 ave 108 max 108 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 2808 ave 2808 max 2808 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 23112 ave 23314 max 22858 min -Histogram: 1 0 0 0 0 1 0 1 0 1 -FullNghs: 46224 ave 46224 max 46224 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 184896 -Ave neighs/atom = 428 -Neighbor list builds = 0 -Dangerous builds = 0 - variable step equal ${step}+1 - variable step equal 2+1 - change_box all x scale $s y scale ${is} remap - change_box all x scale 1.0049999999999998934 y scale ${is} remap - change_box all x scale 1.0049999999999998934 y scale 0.99502487562189068093 remap -Changing box ... - orthogonal box = (-0.237715 0.156512 0) to (31.7751 31.3809 15.7687) - orthogonal box = (-0.237715 0.234184 0) to (31.7751 31.3032 15.7687) - variable gamma1 equal lx/$L-1.0 - variable gamma1 equal lx/31.537364922000001854-1.0 - variable gamma2 equal ly/$L-1.0 - variable gamma2 equal ly/31.537364922000001854-1.0 - variable dv equal vol/${V0} - variable dv equal vol/15683.616509356999813 -next i -jump in.cb_biaxial loop_i - print ">>> step $i ${gamma1} ${gamma2}" ->>> step 4 0.015075124999999633957 -0.014851240690189837501 - minimize 1.e-20 1.e-20 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) -Setting up minimization ... - ATC: computing bond matrix ...........done -Memory usage per processor = 23.7277 Mbytes -Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv - 8 3 -256.21626 277.50951 57.50796 -1.4695091e-13 4.1657011e-13 7.7445306e-13 0.015075125 -870.22745 1 - 11 3 -256.21626 277.50951 57.50796 -7.7055184e-13 3.5561707e-14 -1.2297109e-12 0.015075125 -870.22745 1 -Loop time of 0.0105235 on 4 procs for 3 steps with 432 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -870.227446396 -870.227446396 -870.227446396 - Force two-norm initial, final = 4.73029e-13 2.08011e-13 - Force max component initial, final = 4.59355e-14 2.3731e-14 - Final line search alpha, max atom move = 1 2.3731e-14 - Iterations, force evaluations = 3 6 - -Pair time (%) = 0.00857157 (81.4517) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00147575 (14.0234) -Outpt time (%) = 0 (0) -Other time (%) = 0.000476182 (4.52494) - -Nlocal: 108 ave 108 max 108 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 2808 ave 2808 max 2808 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 23112 ave 23314 max 22862 min -Histogram: 1 0 0 0 0 1 1 0 0 1 -FullNghs: 46224 ave 46224 max 46224 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 184896 -Ave neighs/atom = 428 -Neighbor list builds = 0 -Dangerous builds = 0 - run 1 -Setting up run ... - ATC: computing bond matrix ...........done -Memory usage per processor = 23.0409 Mbytes -Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv - 11 3 -256.21626 277.50951 57.50796 -2.5822588e-13 -1.5082689e-13 -1.3384375e-12 0.015075125 -870.22745 1 - 12 3 -256.21626 277.50951 57.50796 -2.5822588e-13 -1.5082689e-13 -1.3384375e-12 0.015075125 -870.22745 1 -Loop time of 0.115736 on 4 procs for 1 steps with 432 atoms - -Pair time (%) = 0.00132596 (1.14568) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00026691 (0.230619) -Outpt time (%) = 0.00371403 (3.20905) -Other time (%) = 0.110429 (95.4147) - -Nlocal: 108 ave 108 max 108 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 2808 ave 2808 max 2808 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 23112 ave 23264 max 23042 min -Histogram: 2 0 1 0 0 0 0 0 0 1 -FullNghs: 46224 ave 46224 max 46224 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 184896 -Ave neighs/atom = 428 -Neighbor list builds = 0 -Dangerous builds = 0 - variable step equal ${step}+1 - variable step equal 3+1 - change_box all x scale $s y scale ${is} remap - change_box all x scale 1.0049999999999998934 y scale ${is} remap - change_box all x scale 1.0049999999999998934 y scale 0.99502487562189068093 remap -Changing box ... - orthogonal box = (-0.317747 0.234184 0) to (31.8551 31.3032 15.7687) - orthogonal box = (-0.317747 0.311471 0) to (31.8551 31.2259 15.7687) - variable gamma1 equal lx/$L-1.0 - variable gamma1 equal lx/31.537364922000001854-1.0 - variable gamma2 equal ly/$L-1.0 - variable gamma2 equal ly/31.537364922000001854-1.0 - variable dv equal vol/${V0} - variable dv equal vol/15683.616509356999813 -next i -jump in.cb_biaxial loop_i diff --git a/examples/PACKAGES/atc/cauchy_born/cb_shear.screen b/examples/PACKAGES/atc/cauchy_born/cb_shear.screen deleted file mode 100644 index 71e42a7b30f..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/cb_shear.screen +++ /dev/null @@ -1,386 +0,0 @@ -LAMMPS (30 Aug 2013) -units metal -atom_style atomic -variable lattice_constant equal 4.08 -variable c equal 6 # minimum size -variable Ly equal $c*${lattice_constant} -variable Ly equal 6*${lattice_constant} -variable Ly equal 6*4.0800000000000000711 -variable d equal 0.005 -variable V0 equal ($c*${lattice_constant})^3 -variable V0 equal (6*${lattice_constant})^3 -variable V0 equal (6*4.0800000000000000711)^3 -# create system -lattice fcc ${lattice_constant} origin 0.25 0.25 0.25 -lattice fcc 4.0800000000000000711 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 4.08 4.08 4.08 -# NOTE rect box + lagrangian is necessary to fool ATC's mesh -region rectbox block 0 $c 0 $c 0 3 -region rectbox block 0 6 0 $c 0 3 -region rectbox block 0 6 0 6 0 3 -region box prism 0 $c 0 $c 0 3 0 0 0 -region box prism 0 6 0 $c 0 3 0 0 0 -region box prism 0 6 0 6 0 3 0 0 0 -boundary p p p -create_box 1 box -Created triclinic box = (0 0 0) to (24.48 24.48 12.24) with tilt (0 0 0) - 2 by 2 by 1 MPI processor grid -create_atoms 1 region box -Created 432 atoms -mass 1 196.97 -group all region box -432 atoms in group all -pair_style lj/smooth/linear 5.456108274435118 -pair_coeff * * 0.7242785984051078 2.598146797350056 -neighbor 1.0 bin -#neigh_modify delay 1000000 -log cb_shear.log -thermo 100 -variable gamma equal 0.0 -variable step equal 0 -thermo_style custom step v_step pxx pyy pzz pxy pxz pyz v_gamma pe xy xz yz -timestep 1.0 -fix AtC all atc field Au_CauchyBorn.mat -ATC: constructing shape function field estimate with parameter file Au_CauchyBorn.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 -fix_modify AtC mesh create $c $c 1 rectbox p p p -fix_modify AtC mesh create 6 $c 1 rectbox p p p -fix_modify AtC mesh create 6 6 1 rectbox p p p - ATC: created uniform mesh with 98 nodes, 36 unique nodes, and 36 elements -fix_modify AtC fields add mass_density internal_energy stress -fix_modify AtC fields add displacement -fix_modify AtC fields add cauchy_born_energy cauchy_born_stress -fix_modify AtC gradients add displacement -fix_modify AtC set reference_potential_energy 0. -#fix_modify AtC fields add elastic_deformation_gradient -fix_modify AtC output cb_shearFE 1 text binary tensor_components - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -min_modify line quadratic -variable dgamma equal $d/${Ly} -variable dgamma equal 0.0050000000000000001041/${Ly} -variable dgamma equal 0.0050000000000000001041/24.480000000000000426 -print "depsilon_12: ${dgamma}" -depsilon_12: 0.00020424836601307190163 -timestep 0.0 -variable i loop 4 -label loop_i - print ">>> step $i" ->>> step 1 - minimize 1.e-20 1.e-20 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) -Setting up minimization ... - ATC: CB stiffness: 28.7742 Einstein freq: 7394.9 - ATC: computing bond matrix ...........done -Memory usage per processor = 23.608 Mbytes -Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz - 0 0 8.2990138e-10 8.090598e-10 1.2401824e-09 -2.047237e-10 -1.675329e-10 -2.052466e-10 0 -1697.76 0 0 0 - 2 0 1.4564068e-09 1.4626573e-09 1.5311855e-09 1.91865e-11 2.9536813e-11 -6.2429255e-12 0 -1697.76 0 0 0 -Loop time of 0.00183105 on 4 procs for 2 steps with 432 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -1697.76 -1697.76 -1697.76 - Force two-norm initial, final = 7.25089e-13 7.69958e-13 - Force max component initial, final = 6.31162e-14 5.59344e-14 - Final line search alpha, max atom move = 1 5.59344e-14 - Iterations, force evaluations = 2 4 - -Pair time (%) = 0.00122535 (66.9206) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000386775 (21.123) -Outpt time (%) = 0 (0) -Other time (%) = 0.000218928 (11.9564) - -Nlocal: 108 ave 108 max 108 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 756 ave 756 max 756 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 4212 ave 4212 max 4212 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 8424 ave 8424 max 8424 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 33696 -Ave neighs/atom = 78 -Neighbor list builds = 0 -Dangerous builds = 0 - run 1 -Setting up run ... - ATC: computing bond matrix ...........done -Memory usage per processor = 22.9213 Mbytes -Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz - 2 0 1.1686684e-09 1.1704144e-09 1.1818848e-09 -7.0034742e-11 -2.0734576e-10 -2.246665e-10 0 -1697.76 0 0 0 - 3 0 1.3913827e-09 1.417767e-09 1.507396e-09 1.3580144e-11 6.6948897e-11 3.137377e-13 0 -1697.76 0 0 0 -Loop time of 0.0191327 on 4 procs for 1 steps with 432 atoms - -Pair time (%) = 0.000261724 (1.36794) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000138581 (0.724315) -Outpt time (%) = 0.000174522 (0.912169) -Other time (%) = 0.0185578 (96.9956) - -Nlocal: 108 ave 108 max 108 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 756 ave 756 max 756 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 4212 ave 4380 max 4051 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -FullNghs: 8424 ave 8424 max 8424 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 33696 -Ave neighs/atom = 78 -Neighbor list builds = 0 -Dangerous builds = 0 - variable step equal ${step}+1 - variable step equal 0+1 - change_box all xy delta $d remap - change_box all xy delta 0.0050000000000000001041 remap -Changing box ... - triclinic box = (0 0 0) to (24.48 24.48 12.24) with tilt (0.0204 0 0) - variable gamma equal $i*${dgamma} - variable gamma equal 1*${dgamma} - variable gamma equal 1*0.00020424836601307190163 -next i -jump in.cb_shear loop_i - print ">>> step $i" ->>> step 2 - minimize 1.e-20 1.e-20 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) -Setting up minimization ... - ATC: computing bond matrix ...........done -Memory usage per processor = 23.608 Mbytes -Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz - 3 1 6.886337 10.047566 -1.1516625 -2346.5185 -2.2571381e-10 -2.3527902e-10 0.00020424837 -1697.7555 0.0204 0 0 - 8 1 6.886337 10.047566 -1.1516625 -2346.5185 -2.9823269e-11 1.6162796e-11 0.00020424837 -1697.7555 0.0204 0 0 -Loop time of 0.00383186 on 4 procs for 5 steps with 432 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -1697.75552385 -1697.75552385 -1697.75552385 - Force two-norm initial, final = 1.45516e-12 6.75826e-13 - Force max component initial, final = 2.43972e-13 6.33382e-14 - Final line search alpha, max atom move = 1 6.33382e-14 - Iterations, force evaluations = 5 10 - -Pair time (%) = 0.00254309 (66.367) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00077039 (20.1048) -Outpt time (%) = 0 (0) -Other time (%) = 0.000518382 (13.5282) - -Nlocal: 108 ave 108 max 108 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 756 ave 756 max 756 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 4212 ave 4380 max 4051 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -FullNghs: 8424 ave 8424 max 8424 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 33696 -Ave neighs/atom = 78 -Neighbor list builds = 0 -Dangerous builds = 0 - run 1 -Setting up run ... - ATC: computing bond matrix ...........done -Memory usage per processor = 22.9213 Mbytes -Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz - 8 1 6.886337 10.047566 -1.1516625 -2346.5185 -1.3329305e-10 -1.817966e-10 0.00020424837 -1697.7555 0.0204 0 0 - 9 1 6.886337 10.047566 -1.1516625 -2346.5185 -1.153706e-11 6.5233191e-11 0.00020424837 -1697.7555 0.0204 0 0 -Loop time of 0.0221808 on 4 procs for 1 steps with 432 atoms - -Pair time (%) = 0.000268757 (1.21167) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000102341 (0.461395) -Outpt time (%) = 0.00232071 (10.4627) -Other time (%) = 0.019489 (87.8643) - -Nlocal: 108 ave 108 max 108 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 756 ave 756 max 756 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 4212 ave 4312 max 4085 min -Histogram: 1 0 0 0 0 1 1 0 0 1 -FullNghs: 8424 ave 8424 max 8424 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 33696 -Ave neighs/atom = 78 -Neighbor list builds = 0 -Dangerous builds = 0 - variable step equal ${step}+1 - variable step equal 1+1 - change_box all xy delta $d remap - change_box all xy delta 0.0050000000000000001041 remap -Changing box ... - triclinic box = (0 0 0) to (24.48 24.48 12.24) with tilt (0.0408 0 0) - variable gamma equal $i*${dgamma} - variable gamma equal 2*${dgamma} - variable gamma equal 2*0.00020424836601307190163 -next i -jump in.cb_shear loop_i - print ">>> step $i" ->>> step 3 - minimize 1.e-20 1.e-20 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) -Setting up minimization ... - ATC: computing bond matrix ...........done -Memory usage per processor = 23.608 Mbytes -Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz - 9 2 27.545381 40.190743 -4.6066242 -4693.1379 -1.3165313e-10 -1.7366821e-10 0.00040849673 -1697.7421 0.0408 0 0 - 13 2 27.545381 40.190743 -4.6066242 -4693.1379 -2.0177729e-11 5.6927478e-11 0.00040849673 -1697.7421 0.0408 0 0 -Loop time of 0.00312275 on 4 procs for 4 steps with 432 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -1697.74209519 -1697.74209519 -1697.74209519 - Force two-norm initial, final = 1.45582e-12 6.63859e-13 - Force max component initial, final = 2.16244e-13 6.87297e-14 - Final line search alpha, max atom move = 1 6.87297e-14 - Iterations, force evaluations = 4 8 - -Pair time (%) = 0.00211573 (67.7521) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000591516 (18.9422) -Outpt time (%) = 0 (0) -Other time (%) = 0.000415504 (13.3057) - -Nlocal: 108 ave 108 max 108 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 756 ave 756 max 756 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 4212 ave 4312 max 4085 min -Histogram: 1 0 0 0 0 1 1 0 0 1 -FullNghs: 8424 ave 8424 max 8424 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 33696 -Ave neighs/atom = 78 -Neighbor list builds = 0 -Dangerous builds = 0 - run 1 -Setting up run ... - ATC: computing bond matrix ...........done -Memory usage per processor = 22.9213 Mbytes -Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz - 13 2 27.545381 40.190743 -4.6066242 -4693.1379 -1.1765618e-10 -1.586376e-10 0.00040849673 -1697.7421 0.0408 0 0 - 14 2 27.545381 40.190743 -4.6066242 -4693.1379 -3.767429e-11 6.1228867e-11 0.00040849673 -1697.7421 0.0408 0 0 -Loop time of 0.0225732 on 4 procs for 1 steps with 432 atoms - -Pair time (%) = 0.000268519 (1.18955) -Neigh time (%) = 0 (0) -Comm time (%) = 8.98838e-05 (0.398188) -Outpt time (%) = 0.00227594 (10.0825) -Other time (%) = 0.0199389 (88.3298) - -Nlocal: 108 ave 108 max 108 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 756 ave 756 max 756 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 4212 ave 4347 max 4038 min -Histogram: 1 0 0 0 0 0 2 0 0 1 -FullNghs: 8424 ave 8424 max 8424 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 33696 -Ave neighs/atom = 78 -Neighbor list builds = 0 -Dangerous builds = 0 - variable step equal ${step}+1 - variable step equal 2+1 - change_box all xy delta $d remap - change_box all xy delta 0.0050000000000000001041 remap -Changing box ... - triclinic box = (0 0 0) to (24.48 24.48 12.24) with tilt (0.0612 0 0) - variable gamma equal $i*${dgamma} - variable gamma equal 3*${dgamma} - variable gamma equal 3*0.00020424836601307190163 -next i -jump in.cb_shear loop_i - print ">>> step $i" ->>> step 4 - minimize 1.e-20 1.e-20 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) -Setting up minimization ... - ATC: computing bond matrix ...........done -Memory usage per processor = 23.608 Mbytes -Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz - 14 3 61.977233 90.430962 -10.364808 -7039.9591 -1.4718693e-10 -1.6595966e-10 0.0006127451 -1697.7197 0.0612 0 0 - 18 3 61.977233 90.430962 -10.364808 -7039.9591 -9.9031986e-12 6.1389525e-11 0.0006127451 -1697.7197 0.0612 0 0 -Loop time of 0.0029906 on 4 procs for 4 steps with 432 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -1697.71971345 -1697.71971345 -1697.71971345 - Force two-norm initial, final = 1.6934e-12 6.96493e-13 - Force max component initial, final = 2.55476e-13 6.86812e-14 - Final line search alpha, max atom move = 1 6.86812e-14 - Iterations, force evaluations = 4 8 - -Pair time (%) = 0.00209922 (70.1937) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000570774 (19.0856) -Outpt time (%) = 0 (0) -Other time (%) = 0.000320613 (10.7207) - -Nlocal: 108 ave 108 max 108 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 756 ave 756 max 756 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 4212 ave 4347 max 4038 min -Histogram: 1 0 0 0 0 0 2 0 0 1 -FullNghs: 8424 ave 8424 max 8424 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 33696 -Ave neighs/atom = 78 -Neighbor list builds = 0 -Dangerous builds = 0 - run 1 -Setting up run ... - ATC: computing bond matrix ...........done -Memory usage per processor = 22.9213 Mbytes -Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz - 18 3 61.977233 90.430962 -10.364808 -7039.9591 -5.2551822e-11 -1.5970613e-10 0.0006127451 -1697.7197 0.0612 0 0 - 19 3 61.977233 90.430962 -10.364808 -7039.9591 -1.697518e-12 6.6900396e-11 0.0006127451 -1697.7197 0.0612 0 0 -Loop time of 0.0220599 on 4 procs for 1 steps with 432 atoms - -Pair time (%) = 0.000261307 (1.18453) -Neigh time (%) = 0 (0) -Comm time (%) = 9.43542e-05 (0.427718) -Outpt time (%) = 0.00232553 (10.5419) -Other time (%) = 0.0193787 (87.8458) - -Nlocal: 108 ave 108 max 108 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 756 ave 756 max 756 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 4212 ave 4379 max 4068 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -FullNghs: 8424 ave 8424 max 8424 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 33696 -Ave neighs/atom = 78 -Neighbor list builds = 0 -Dangerous builds = 0 - variable step equal ${step}+1 - variable step equal 3+1 - change_box all xy delta $d remap - change_box all xy delta 0.0050000000000000001041 remap -Changing box ... - triclinic box = (0 0 0) to (24.48 24.48 12.24) with tilt (0.0816 0 0) - variable gamma equal $i*${dgamma} - variable gamma equal 4*${dgamma} - variable gamma equal 4*0.00020424836601307190163 -next i -jump in.cb_shear loop_i diff --git a/examples/PACKAGES/atc/cauchy_born/cb_unistrain.screen b/examples/PACKAGES/atc/cauchy_born/cb_unistrain.screen deleted file mode 100644 index 129c8f36103..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/cb_unistrain.screen +++ /dev/null @@ -1,124 +0,0 @@ -LAMMPS (30 Aug 2013) -units real -atom_style atomic -# create domain -lattice fcc 5.256227487 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.25623 5.25623 5.25623 -region BOX block -8 8 -2 2 -2 2 -boundary f p p -create_box 1 BOX -Created orthogonal box = (-42.0498 -10.5125 -10.5125) to (42.0498 10.5125 10.5125) - 4 by 1 by 1 MPI processor grid -# create atoms -region MD block -7 7 -2 2 -2 2 -create_atoms 1 region MD -Created 896 atoms -mass 1 39.95 -# specify interal/ghost atoms -region FREE block -6 6 -2 2 -2 2 -group internal region FREE -768 atoms in group internal -# specify inter-atomic potential -pair_style lj/cut 13.5 -pair_coeff 1 1 0.238 3.405 -# specify neighbor/re-neighboring parameters -neighbor 0.3 bin -neigh_modify every 10 delay 0 check no -# setup thermal output -thermo 10 -thermo_style custom step pe ke press lx ly lz -# ID group atc PhysicsType ParameterFile -fix AtC internal atc field Ar_CauchyBorn.mat -ATC: constructing shape function field estimate with parameter file Ar_CauchyBorn.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: P1, ERROR: elastic_deformation_gradient is not a valid field - ATC: P3, ERROR: elastic_deformation_gradient is not a valid field -fix_modify AtC mesh create 8 1 1 BOX f p p - ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements -fix_modify AtC fields none -fix_modify AtC fields add displacement -fix_modify AtC fields add internal_energy stress cauchy_born_energy cauchy_born_stress -fix_modify AtC gradients add displacement -fix_modify AtC fields add elastic_deformation_gradient - ATC: P0, ERROR: elastic_deformation_gradient is not a valid field -terminate called after throwing an instance of 'ATC::ATC_Error' -[pharsalus:01453] *** Process received signal *** -[pharsalus:01453] Signal: Aborted (6) -[pharsalus:01453] Signal code: (-6) -terminate called after throwing an instance of 'ATC::ATC_Error' -[pharsalus:01450] *** Process received signal *** -terminate called after throwing an instance of 'ATC::ATC_Error' -[pharsalus:01451] *** Process received signal *** -[pharsalus:01450] Signal: Aborted (6) -[pharsalus:01450] Signal code: (-6) -[pharsalus:01451] Signal: Aborted (6) -[pharsalus:01451] Signal code: (-6) - ATC: P2, ERROR: elastic_deformation_gradient is not a valid field -terminate called after throwing an instance of 'ATC::ATC_Error' -[pharsalus:01452] *** Process received signal *** -[pharsalus:01452] Signal: Aborted (6) -[pharsalus:01452] Signal code: (-6) -[pharsalus:01453] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:01453] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:01453] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:01453] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:01453] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:01453] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:01453] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:01453] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x697000] -[pharsalus:01453] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x691659] -[pharsalus:01453] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79fe8b] -[pharsalus:01453] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] -[pharsalus:01453] [11] ../../../lmp_openmpi(main+0x49) [0x7af929] -[pharsalus:01453] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:01453] [13] ../../../lmp_openmpi() [0x53b429] -[pharsalus:01453] *** End of error message *** -[pharsalus:01450] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:01450] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:01450] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:01450] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:01450] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:01450] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:01450] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:01450] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x697000] -[pharsalus:01450] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x691659] -[pharsalus:01450] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79fe8b] -[pharsalus:01450] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] -[pharsalus:01450] [11] ../../../lmp_openmpi(main+0x49) [0x7af929] -[pharsalus:01450] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:01450] [13] ../../../lmp_openmpi() [0x53b429] -[pharsalus:01450] *** End of error message *** -[pharsalus:01451] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:01451] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:01451] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:01451] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:01451] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:01451] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:01451] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:01451] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x697000] -[pharsalus:01451] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x691659] -[pharsalus:01451] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79fe8b] -[pharsalus:01451] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] -[pharsalus:01451] [11] ../../../lmp_openmpi(main+0x49) [0x7af929] -[pharsalus:01451] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:01451] [13] ../../../lmp_openmpi() [0x53b429] -[pharsalus:01451] *** End of error message *** -[pharsalus:01452] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:01452] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:01452] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:01452] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:01452] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:01452] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:01452] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:01452] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x697000] -[pharsalus:01452] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x691659] -[pharsalus:01452] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79fe8b] -[pharsalus:01452] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] -[pharsalus:01452] [11] ../../../lmp_openmpi(main+0x49) [0x7af929] -[pharsalus:01452] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:01452] [13] ../../../lmp_openmpi() [0x53b429] -[pharsalus:01452] *** End of error message *** --------------------------------------------------------------------------- -mpirun noticed that process rank 3 with PID 1453 on node pharsalus exited on signal 6 (Aborted). --------------------------------------------------------------------------- diff --git a/examples/PACKAGES/atc/cauchy_born/cb_unistrain_eam.screen b/examples/PACKAGES/atc/cauchy_born/cb_unistrain_eam.screen deleted file mode 100644 index c0c0c607ac0..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/cb_unistrain_eam.screen +++ /dev/null @@ -1,146 +0,0 @@ -LAMMPS (30 Aug 2013) -units metal -atom_style atomic -# create domain -#lattice fcc 3.615 origin 0.25 0.25 0.25 -lattice fcc 3.615 origin 0.01 0.01 0.01 -Lattice spacing in x,y,z = 3.615 3.615 3.615 -region BOX block -8 8 -2 2 -2 2 -boundary f p p -create_box 1 BOX -Created orthogonal box = (-28.92 -7.23 -7.23) to (28.92 7.23 7.23) - 4 by 1 by 1 MPI processor grid -# create atoms -region MD block -7 7 -2 2 -2 2 -create_atoms 1 region MD -Created 896 atoms -mass 1 63.55 -# specify interal/ghost atoms -region FREE block -6 6 -2 2 -2 2 -group internal region FREE -768 atoms in group internal -# specify inter-atomic potential -pair_style eam -pair_coeff * * ../../../../potentials/Cu_u3.eam -# specify neighbor/re-neighboring parameters -neighbor 0.3 bin -neigh_modify every 10 delay 0 check no -# setup thermal output -thermo 10 -thermo_style custom step pe ke press lx ly lz -# ID group atc PhysicsType ParameterFile -fix AtC internal atc field Cu_CauchyBorn.mat -ATC: constructing shape function field estimate with parameter file Cu_CauchyBorn.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 -fix_modify AtC mesh create 8 1 1 BOX f p p - ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements -#fix_modify AtC kernel quartic_cylinder 10.0 -fix_modify AtC fields none -fix_modify AtC fields add displacement -fix_modify AtC fields add internal_energy stress -fix_modify AtC fields add cauchy_born_energy -fix_modify AtC fields add cauchy_born_stress -fix_modify AtC gradients add displacement -#fix_modify AtC fields add elastic_deformation_gradient -timestep 0.0 -fix_modify AtC output cb_unistrain_eamFE 1 text tensor_components binary - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -log cb_unistrain_eam.log -variable step equal 0 -thermo_style custom step v_step pe ke press lx ly lz -run 1 -Setting up run ... - ATC: CB stiffness: 12.0537 Einstein freq: 2718.63 - ATC: computing bond matrix ...........done -Memory usage per processor = 22.7644 Mbytes -Step step PotEng KinEng Press Lx Ly Lz - 0 0 -3138.143 0 -4765.0913 57.84 14.46 14.46 - 1 0 -3138.143 0 -4765.0913 57.84 14.46 14.46 -Loop time of 0.0115637 on 4 procs for 1 steps with 896 atoms - -Pair time (%) = 0.00100994 (8.73371) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000119567 (1.03398) -Outpt time (%) = 0.000117242 (1.01388) -Other time (%) = 0.010317 (89.2184) - -Nlocal: 224 ave 256 max 192 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 684.75 ave 843 max 484 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 5808 ave 6912 max 4672 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 11616 ave 13824 max 9408 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 46464 -Ave neighs/atom = 51.8571 -Neighbor list builds = 0 -Dangerous builds = 0 -variable step equal ${step}+1 -variable step equal 0+1 -displace_atoms all ramp x -0.1 0.1 x -100 100 -Displacing atoms ... -run 1 -Setting up run ... - ATC: computing bond matrix ...........done -Memory usage per processor = 22.7644 Mbytes -Step step PotEng KinEng Press Lx Ly Lz - 1 1 -3138.1235 0 -5936.0512 57.84 14.46 14.46 - 2 1 -3138.1235 0 -5936.0512 57.84 14.46 14.46 -Loop time of 0.0144299 on 4 procs for 1 steps with 896 atoms - -Pair time (%) = 0.000923634 (6.40082) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000142097 (0.984741) -Outpt time (%) = 0.00132281 (9.1671) -Other time (%) = 0.0120414 (83.4473) - -Nlocal: 224 ave 256 max 192 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 684.75 ave 843 max 484 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 5808 ave 6912 max 4672 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 11616 ave 13824 max 9408 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 46464 -Ave neighs/atom = 51.8571 -Neighbor list builds = 0 -Dangerous builds = 0 -variable step equal ${step}+1 -variable step equal 1+1 -displace_atoms all ramp x -0.1 0.1 x -100 100 -Displacing atoms ... -run 1 -Setting up run ... - ATC: computing bond matrix ...........done -Memory usage per processor = 22.7644 Mbytes -Step step PotEng KinEng Press Lx Ly Lz - 2 2 -3138.0934 0 -7103.7691 57.84 14.46 14.46 - 3 2 -3138.0934 0 -7103.7691 57.84 14.46 14.46 -Loop time of 0.0138727 on 4 procs for 1 steps with 896 atoms - -Pair time (%) = 0.000919759 (6.62997) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000141084 (1.01699) -Outpt time (%) = 0.00130945 (9.43905) -Other time (%) = 0.0115024 (82.914) - -Nlocal: 224 ave 256 max 192 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 684.75 ave 843 max 484 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 5808 ave 6912 max 4672 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 11616 ave 13824 max 9408 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 46464 -Ave neighs/atom = 51.8571 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/cauchy_born/cb_unistrain_eam_linear.screen b/examples/PACKAGES/atc/cauchy_born/cb_unistrain_eam_linear.screen deleted file mode 100644 index 1e1fbb54bac..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/cb_unistrain_eam_linear.screen +++ /dev/null @@ -1,160 +0,0 @@ -LAMMPS (30 Aug 2013) -units real -atom_style atomic -# create domain -lattice fcc 4.08 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 4.08 4.08 4.08 -region BOX block -8 8 -2 2 -2 2 -boundary f p p -create_box 1 BOX -Created orthogonal box = (-32.64 -8.16 -8.16) to (32.64 8.16 8.16) - 4 by 1 by 1 MPI processor grid -# create atoms -region MD block -7 7 -2 2 -2 2 -create_atoms 1 region MD -Created 896 atoms -pair_style eam -pair_coeff * * Au_u3.eam -mass * 196.97 -# specify interal/ghost atoms -region FREE block -6 6 -2 2 -2 2 -group internal region FREE -768 atoms in group internal -# specify inter-atomic potential -# specify neighbor/re-neighboring parameters -neighbor 0.3 bin -neigh_modify every 10 delay 0 check no -# setup thermal output -thermo 10 -thermo_style custom step pe ke press lx ly lz -# ID group atc PhysicsType ParameterFile -fix PP1 internal atc field Au_eam_linear.mat -ATC: constructing shape function field estimate with parameter file Au_eam_linear.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 -fix_modify PP1 mesh create 8 1 1 BOX f p p - ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements -fix_modify PP1 fields add displacement -fix_modify PP1 fields add internal_energy stress cauchy_born_energy cauchy_born_stress -fix_modify PP1 gradients add displacement -fix_modify PP1 set reference_potential_energy 0 # correct cb and messes pe -# ID group atc PhysicsType ParameterFile -fix PP2 internal atc field Au_eam.mat -ATC: constructing shape function field estimate with parameter file Au_eam.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 -fix_modify PP2 mesh create 8 1 1 BOX f p p - ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements -fix_modify PP2 fields add cauchy_born_energy cauchy_born_stress internal_energy -fix_modify PP2 set reference_potential_energy -timestep 0.0 -fix_modify PP1 output cb_unistrain_eam_linearFE 1 text tensor_components binary - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -fix_modify PP2 output cb_unistrain_eam_refFE 1 text tensor_components - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -log cb_unistrain_eam_linear.log -variable step equal 0 -thermo_style custom step v_step pe ke press lx ly lz -run 1 -Setting up run ... - ATC: created cubic stress function: - lammps ATC units - c11=1.14323 0.000478328 - c12=0.990885 0.000414586 - c44=0.279154 0.000116798 - ATC: CB stiffness: 11.5362 Einstein freq: 0.975052 - ATC: computing bond matrix ...........done - ATC: CB stiffness: 11.5362 Einstein freq: 0.975052 -Memory usage per processor = 44.055 Mbytes -Step step PotEng KinEng Press Lx Ly Lz - 0 0 -3488.8211 0 -387.61198 65.28 16.32 16.32 - 1 0 -3488.8211 0 -387.61198 65.28 16.32 16.32 -Loop time of 0.0120659 on 4 procs for 1 steps with 896 atoms - -Pair time (%) = 0.000947237 (7.85054) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000140488 (1.16434) -Outpt time (%) = 9.63211e-05 (0.798293) -Other time (%) = 0.0108818 (90.1868) - -Nlocal: 224 ave 256 max 192 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 903 ave 1116 max 690 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 5808 ave 6912 max 4672 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 11616 ave 13824 max 9408 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 46464 -Ave neighs/atom = 51.8571 -Neighbor list builds = 0 -Dangerous builds = 0 -variable step equal ${step}+1 -variable step equal 0+1 -displace_atoms all ramp x -0.1 0.1 x -100 100 -Displacing atoms ... -run 1 -Setting up run ... - ATC: computing bond matrix ...........done -Memory usage per processor = 44.055 Mbytes -Step step PotEng KinEng Press Lx Ly Lz - 1 1 -3488.7472 0 -447.10849 65.28 16.32 16.32 - 2 1 -3488.7472 0 -447.10849 65.28 16.32 16.32 -Loop time of 0.0157228 on 4 procs for 1 steps with 896 atoms - -Pair time (%) = 0.000959516 (6.10272) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000113189 (0.719907) -Outpt time (%) = 0.000317991 (2.02249) -Other time (%) = 0.0143321 (91.1549) - -Nlocal: 224 ave 256 max 192 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 903 ave 1116 max 690 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 5808 ave 6912 max 4672 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 11616 ave 13824 max 9408 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 46464 -Ave neighs/atom = 51.8571 -Neighbor list builds = 0 -Dangerous builds = 0 -variable step equal ${step}+1 -variable step equal 1+1 -displace_atoms all ramp x -0.1 0.1 x -100 100 -Displacing atoms ... -run 1 -Setting up run ... - ATC: computing bond matrix ...........done -Memory usage per processor = 44.055 Mbytes -Step step PotEng KinEng Press Lx Ly Lz - 2 2 -3488.6569 0 -506.40727 65.28 16.32 16.32 - 3 2 -3488.6569 0 -506.40727 65.28 16.32 16.32 -Loop time of 0.016133 on 4 procs for 1 steps with 896 atoms - -Pair time (%) = 0.000932992 (5.78312) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000147104 (0.911822) -Outpt time (%) = 0.000345707 (2.14285) -Other time (%) = 0.0147072 (91.1622) - -Nlocal: 224 ave 256 max 192 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 903 ave 1116 max 690 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 5808 ave 6912 max 4672 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 11616 ave 13824 max 9408 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 46464 -Ave neighs/atom = 51.8571 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/cauchy_born/cb_unistrain_linear.screen b/examples/PACKAGES/atc/cauchy_born/cb_unistrain_linear.screen deleted file mode 100644 index 10657f71d6d..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/cb_unistrain_linear.screen +++ /dev/null @@ -1,163 +0,0 @@ -LAMMPS (30 Aug 2013) -units real -atom_style atomic -# create domain -lattice fcc 4.08 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 4.08 4.08 4.08 -region BOX block -8 8 -2 2 -2 2 -boundary f p p -create_box 1 BOX -Created orthogonal box = (-32.64 -8.16 -8.16) to (32.64 8.16 8.16) - 4 by 1 by 1 MPI processor grid -# create atoms -region MD block -7 7 -2 2 -2 2 -create_atoms 1 region MD -Created 896 atoms -#pair_style eam -#pair_coeff * * Au_u3.eam -#pair_style lj/cut/smooth 5.456108274435118 -pair_style lj/smooth/linear 5.456108274435118 -pair_coeff * * 0.7242785984051078 2.598146797350056 -mass * 196.97 -# specify interal/ghost atoms -region FREE block -6 6 -2 2 -2 2 -group internal region FREE -768 atoms in group internal -# specify inter-atomic potential -# specify neighbor/re-neighboring parameters -neighbor 0.3 bin -neigh_modify every 10 delay 0 check no -# setup thermal output -thermo 10 -thermo_style custom step pe ke press lx ly lz -# ID group atc PhysicsType ParameterFile -fix PP1 internal atc field Au_CauchyBorn_linear.mat -ATC: constructing shape function field estimate with parameter file Au_CauchyBorn_linear.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 -fix_modify PP1 mesh create 8 1 1 BOX f p p - ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements -fix_modify PP1 fields add displacement -fix_modify PP1 fields add internal_energy stress cauchy_born_energy cauchy_born_stress -fix_modify PP1 gradients add displacement -fix_modify PP1 set reference_potential_energy 0 # correct cb and messes pe -# ID group atc PhysicsType ParameterFile -fix PP2 internal atc field Au_CauchyBorn.mat -ATC: constructing shape function field estimate with parameter file Au_CauchyBorn.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 -fix_modify PP2 mesh create 8 1 1 BOX f p p - ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements -fix_modify PP2 fields add cauchy_born_energy cauchy_born_stress internal_energy -fix_modify PP2 set reference_potential_energy -timestep 0.0 -fix_modify PP1 output cb_unistrain_linearFE 1 text tensor_components binary - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -fix_modify PP2 output cb_unistrain_refFE 1 text tensor_components - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -log cb_unistrain_linear.log -variable step equal 0 -thermo_style custom step v_step pe ke press lx ly lz -run 1 -Setting up run ... - ATC: created cubic stress function: - lammps ATC units - c11=3.10501 0.00129914 - c12=1.75749 0.000735332 - c44=1.75749 0.000735332 - ATC: CB stiffness: 28.7742 Einstein freq: 1.53992 - ATC: computing bond matrix ...........done - ATC: CB stiffness: 28.7742 Einstein freq: 1.53992 -Memory usage per processor = 43.9024 Mbytes -Step step PotEng KinEng Press Lx Ly Lz - 0 0 -3435.8868 0 50.003991 65.28 16.32 16.32 - 1 0 -3435.8868 0 50.003991 65.28 16.32 16.32 -Loop time of 0.00921357 on 4 procs for 1 steps with 896 atoms - -Pair time (%) = 0.000425279 (4.61579) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000171542 (1.86184) -Outpt time (%) = 0.000129223 (1.40253) -Other time (%) = 0.00848752 (92.1198) - -Nlocal: 224 ave 256 max 192 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 903 ave 1116 max 690 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 4528 ave 5376 max 3648 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 9056 ave 10752 max 7360 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 36224 -Ave neighs/atom = 40.4286 -Neighbor list builds = 0 -Dangerous builds = 0 -variable step equal ${step}+1 -variable step equal 0+1 -displace_atoms all ramp x -0.1 0.1 x -100 100 -Displacing atoms ... -run 1 -Setting up run ... - ATC: computing bond matrix ...........done -Memory usage per processor = 43.9024 Mbytes -Step step PotEng KinEng Press Lx Ly Lz - 1 1 -3435.904 0 -77.521908 65.28 16.32 16.32 - 2 1 -3435.904 0 -77.521908 65.28 16.32 16.32 -Loop time of 0.0131642 on 4 procs for 1 steps with 896 atoms - -Pair time (%) = 0.000412822 (3.13595) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000241101 (1.83149) -Outpt time (%) = 0.000350773 (2.66461) -Other time (%) = 0.0121595 (92.3679) - -Nlocal: 224 ave 256 max 192 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 903 ave 1116 max 690 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 4528 ave 5376 max 3648 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 9056 ave 10752 max 7360 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 36224 -Ave neighs/atom = 40.4286 -Neighbor list builds = 0 -Dangerous builds = 0 -variable step equal ${step}+1 -variable step equal 1+1 -displace_atoms all ramp x -0.1 0.1 x -100 100 -Displacing atoms ... -run 1 -Setting up run ... - ATC: computing bond matrix ...........done -Memory usage per processor = 43.9024 Mbytes -Step step PotEng KinEng Press Lx Ly Lz - 2 2 -3435.8757 0 -203.99195 65.28 16.32 16.32 - 3 2 -3435.8757 0 -203.99195 65.28 16.32 16.32 -Loop time of 0.0132811 on 4 procs for 1 steps with 896 atoms - -Pair time (%) = 0.000422537 (3.18149) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000141799 (1.06768) -Outpt time (%) = 0.000341833 (2.57383) -Other time (%) = 0.0123749 (93.177) - -Nlocal: 224 ave 256 max 192 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 903 ave 1116 max 690 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 4528 ave 5376 max 3648 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 9056 ave 10752 max 7360 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 36224 -Ave neighs/atom = 40.4286 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/cauchy_born/cb_volumetric.screen b/examples/PACKAGES/atc/cauchy_born/cb_volumetric.screen deleted file mode 100644 index 7ef90290e13..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/cb_volumetric.screen +++ /dev/null @@ -1,391 +0,0 @@ -LAMMPS (30 Aug 2013) -units real -atom_style atomic -variable lattice_constant equal 5.256227487 -variable c equal 6 -variable L equal $c*${lattice_constant} -variable L equal 6*${lattice_constant} -variable L equal 6*5.2562274870000003091 -#variable d equal 0.01 -variable d equal 0.005 -variable s equal 1.005 -variable V0 equal ($c*${lattice_constant})^3 -variable V0 equal (6*${lattice_constant})^3 -variable V0 equal (6*5.2562274870000003091)^3 -# create system -lattice fcc ${lattice_constant} origin 0.25 0.25 0.25 -lattice fcc 5.2562274870000003091 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.25623 5.25623 5.25623 -region box block 0 $c 0 $c 0 $c -region box block 0 6 0 $c 0 $c -region box block 0 6 0 6 0 $c -region box block 0 6 0 6 0 6 -boundary p p p -create_box 1 box -Created orthogonal box = (0 0 0) to (31.5374 31.5374 31.5374) - 1 by 2 by 2 MPI processor grid -create_atoms 1 box -Created 864 atoms -mass 1 39.95 -group all region box -864 atoms in group all -pair_style lj/cut 13.5 -pair_coeff 1 1 0.238 3.405 -# ID group atc PhysicsType ParameterFile -fix AtC all atc field Ar_CauchyBorn.mat -ATC: constructing shape function field estimate with parameter file Ar_CauchyBorn.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 -fix_modify AtC mesh create $c $c $c box p p p -fix_modify AtC mesh create 6 $c $c box p p p -fix_modify AtC mesh create 6 6 $c box p p p -fix_modify AtC mesh create 6 6 6 box p p p - ATC: created uniform mesh with 343 nodes, 216 unique nodes, and 216 elements -fix_modify AtC fields none -fix_modify AtC fields add displacement -fix_modify AtC fields add internal_energy stress cauchy_born_energy cauchy_born_stress -fix_modify AtC gradients add displacement -fix_modify AtC set reference_potential_energy 0. -fix_modify AtC output cb_volumetricFE 1 full_text tensor_components - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -log cb_volumetric.log -thermo 100 -variable gamma equal 0.0 -variable step equal 0 -thermo_style custom step v_step pxx pyy pzz pxy pxz pyz v_gamma pe -timestep 0.0 -min_modify line quadratic -timestep 0.0 -variable i loop 4 -label loop_i - print ">>> step $i" ->>> step 1 - minimize 1.e-20 1.e-20 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) -Setting up minimization ... - ATC: CB stiffness: 7.56717 Einstein freq: 0.355649 - ATC: computing bond matrix ...........done -Memory usage per processor = 23.7542 Mbytes -Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng - 0 0 -4.8909542e-07 -4.8909515e-07 -4.8909708e-07 3.5104429e-13 -1.4141608e-12 -8.6196267e-13 0 -1743.9897 - 1 0 -4.8909445e-07 -4.8909445e-07 -4.8909627e-07 2.4570879e-13 -1.3724298e-12 -8.8539776e-13 0 -1743.9897 -Loop time of 0.0100521 on 4 procs for 1 steps with 864 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -1743.9896675 -1743.9896675 -1743.9896675 - Force two-norm initial, final = 4.7305e-13 3.32302e-13 - Force max component initial, final = 1.93665e-14 1.80689e-14 - Final line search alpha, max atom move = 1 1.80689e-14 - Iterations, force evaluations = 1 2 - -Pair time (%) = 0.00801903 (79.7743) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00164658 (16.3804) -Outpt time (%) = 0 (0) -Other time (%) = 0.000386536 (3.84531) - -Nlocal: 216 ave 216 max 216 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 3672 ave 3672 max 3672 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 46224 ave 46224 max 46224 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 92448 ave 92448 max 92448 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 369792 -Ave neighs/atom = 428 -Neighbor list builds = 0 -Dangerous builds = 0 - run 1 -Setting up run ... - ATC: computing bond matrix ...........done -Memory usage per processor = 23.0675 Mbytes -Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng - 1 0 -4.8909426e-07 -4.890941e-07 -4.8909627e-07 1.0203176e-13 -1.3879622e-12 -8.8539776e-13 0 -1743.9897 - 2 0 -4.8909426e-07 -4.890941e-07 -4.8909627e-07 1.0203176e-13 -1.3879622e-12 -8.8539776e-13 0 -1743.9897 -Loop time of 0.520708 on 4 procs for 1 steps with 864 atoms - -Pair time (%) = 0.00271469 (0.521346) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000540257 (0.103754) -Outpt time (%) = 0.00621074 (1.19275) -Other time (%) = 0.511243 (98.1822) - -Nlocal: 216 ave 216 max 216 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 3672 ave 3672 max 3672 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 46224 ave 46289 max 46159 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -FullNghs: 92448 ave 92448 max 92448 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 369792 -Ave neighs/atom = 428 -Neighbor list builds = 0 -Dangerous builds = 0 - variable step equal ${step}+1 - variable step equal 0+1 - change_box all x scale $s y scale $s z scale $s remap - change_box all x scale 1.0049999999999998934 y scale $s z scale $s remap - change_box all x scale 1.0049999999999998934 y scale 1.0049999999999998934 z scale $s remap - change_box all x scale 1.0049999999999998934 y scale 1.0049999999999998934 z scale 1.0049999999999998934 remap -Changing box ... - orthogonal box = (-0.0788434 0 0) to (31.6162 31.5374 31.5374) - orthogonal box = (-0.0788434 -0.0788434 0) to (31.6162 31.6162 31.5374) - orthogonal box = (-0.0788434 -0.0788434 -0.0788434) to (31.6162 31.6162 31.6162) - variable gamma equal lx/$L-1.0 - variable gamma equal lx/31.537364922000001854-1.0 -next i -jump in.cb_volumetric loop_i - print ">>> step $i" ->>> step 2 - minimize 1.e-20 1.e-20 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) -Setting up minimization ... - ATC: computing bond matrix ...........done -Memory usage per processor = 23.7542 Mbytes -Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng - 2 1 -429.84615 -429.84615 -429.84615 1.6244616e-13 -2.4910642e-13 -7.3535979e-13 0.005 -1742.4738 - 4 1 -429.84615 -429.84615 -429.84615 -1.2399576e-13 -9.5902644e-13 -1.3896357e-12 0.005 -1742.4738 -Loop time of 0.0167022 on 4 procs for 2 steps with 864 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -1742.47382006 -1742.47382006 -1742.47382006 - Force two-norm initial, final = 5.8003e-13 4.02116e-13 - Force max component initial, final = 2.59532e-14 1.42178e-14 - Final line search alpha, max atom move = 1 1.42178e-14 - Iterations, force evaluations = 2 4 - -Pair time (%) = 0.0132995 (79.6271) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00293624 (17.58) -Outpt time (%) = 0 (0) -Other time (%) = 0.000466466 (2.79285) - -Nlocal: 216 ave 216 max 216 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 3672 ave 3672 max 3672 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 46224 ave 46281 max 46167 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -FullNghs: 92448 ave 92448 max 92448 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 369792 -Ave neighs/atom = 428 -Neighbor list builds = 0 -Dangerous builds = 0 - run 1 -Setting up run ... - ATC: computing bond matrix ...........done -Memory usage per processor = 23.0675 Mbytes -Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng - 4 1 -429.84615 -429.84615 -429.84615 -9.7213572e-14 -9.5902644e-13 -1.3896357e-12 0.005 -1742.4738 - 5 1 -429.84615 -429.84615 -429.84615 -9.7213572e-14 -9.5902644e-13 -1.3896357e-12 0.005 -1742.4738 -Loop time of 0.573199 on 4 procs for 1 steps with 864 atoms - -Pair time (%) = 0.00276071 (0.481632) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00054127 (0.0944296) -Outpt time (%) = 0.010821 (1.88783) -Other time (%) = 0.559076 (97.5361) - -Nlocal: 216 ave 216 max 216 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 3672 ave 3672 max 3672 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 46224 ave 46339 max 46109 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -FullNghs: 92448 ave 92448 max 92448 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 369792 -Ave neighs/atom = 428 -Neighbor list builds = 0 -Dangerous builds = 0 - variable step equal ${step}+1 - variable step equal 1+1 - change_box all x scale $s y scale $s z scale $s remap - change_box all x scale 1.0049999999999998934 y scale $s z scale $s remap - change_box all x scale 1.0049999999999998934 y scale 1.0049999999999998934 z scale $s remap - change_box all x scale 1.0049999999999998934 y scale 1.0049999999999998934 z scale 1.0049999999999998934 remap -Changing box ... - orthogonal box = (-0.158081 -0.0788434 -0.0788434) to (31.6954 31.6162 31.6162) - orthogonal box = (-0.158081 -0.158081 -0.0788434) to (31.6954 31.6954 31.6162) - orthogonal box = (-0.158081 -0.158081 -0.158081) to (31.6954 31.6954 31.6954) - variable gamma equal lx/$L-1.0 - variable gamma equal lx/31.537364922000001854-1.0 -next i -jump in.cb_volumetric loop_i - print ">>> step $i" ->>> step 3 - minimize 1.e-20 1.e-20 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) -Setting up minimization ... - ATC: computing bond matrix ...........done -Memory usage per processor = 23.7542 Mbytes -Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng - 5 2 -778.0092 -778.0092 -778.0092 7.4220526e-13 1.122178e-12 -9.6027588e-13 0.010025 -1730.6001 - 6 2 -778.0092 -778.0092 -778.0092 2.027045e-13 5.1825031e-13 -9.2993731e-13 0.010025 -1730.6001 -Loop time of 0.00808871 on 4 procs for 1 steps with 864 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -1730.60014837 -1730.60014837 -1730.60014837 - Force two-norm initial, final = 8.6018e-13 3.15291e-13 - Force max component initial, final = 4.77673e-14 1.4759e-14 - Final line search alpha, max atom move = 1 1.4759e-14 - Iterations, force evaluations = 1 2 - -Pair time (%) = 0.00653529 (80.7952) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00122219 (15.1099) -Outpt time (%) = 0 (0) -Other time (%) = 0.000331223 (4.09488) - -Nlocal: 216 ave 216 max 216 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 3672 ave 3672 max 3672 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 46224 ave 46339 max 46109 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -FullNghs: 92448 ave 92448 max 92448 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 369792 -Ave neighs/atom = 428 -Neighbor list builds = 0 -Dangerous builds = 0 - run 1 -Setting up run ... - ATC: computing bond matrix ...........done -Memory usage per processor = 23.0675 Mbytes -Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng - 6 2 -778.0092 -778.0092 -778.0092 2.7752314e-13 5.1825031e-13 -9.2993731e-13 0.010025 -1730.6001 - 7 2 -778.0092 -778.0092 -778.0092 2.7752314e-13 5.1825031e-13 -9.2993731e-13 0.010025 -1730.6001 -Loop time of 0.585298 on 4 procs for 1 steps with 864 atoms - -Pair time (%) = 0.00227147 (0.388089) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000468075 (0.0799722) -Outpt time (%) = 0.013064 (2.23203) -Other time (%) = 0.569494 (97.2999) - -Nlocal: 216 ave 216 max 216 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 3672 ave 3672 max 3672 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 46224 ave 46348 max 46100 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -FullNghs: 92448 ave 92448 max 92448 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 369792 -Ave neighs/atom = 428 -Neighbor list builds = 0 -Dangerous builds = 0 - variable step equal ${step}+1 - variable step equal 2+1 - change_box all x scale $s y scale $s z scale $s remap - change_box all x scale 1.0049999999999998934 y scale $s z scale $s remap - change_box all x scale 1.0049999999999998934 y scale 1.0049999999999998934 z scale $s remap - change_box all x scale 1.0049999999999998934 y scale 1.0049999999999998934 z scale 1.0049999999999998934 remap -Changing box ... - orthogonal box = (-0.237715 -0.158081 -0.158081) to (31.7751 31.6954 31.6954) - orthogonal box = (-0.237715 -0.237715 -0.158081) to (31.7751 31.7751 31.6954) - orthogonal box = (-0.237715 -0.237715 -0.237715) to (31.7751 31.7751 31.7751) - variable gamma equal lx/$L-1.0 - variable gamma equal lx/31.537364922000001854-1.0 -next i -jump in.cb_volumetric loop_i - print ">>> step $i" ->>> step 4 - minimize 1.e-20 1.e-20 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) -Setting up minimization ... - ATC: computing bond matrix ..........done -Memory usage per processor = 23.7542 Mbytes -Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng - 7 3 -1113.9681 -1113.9681 -1113.9681 -7.697124e-13 -4.3806097e-13 1.4128091e-12 0.015075125 -1723.8495 - 8 3 -1113.9681 -1113.9681 -1113.9681 6.6266201e-13 4.7186976e-13 2.719048e-12 0.015075125 -1723.8495 -Loop time of 0.00838876 on 4 procs for 1 steps with 864 atoms - -Minimization stats: - Stopping criterion = energy tolerance - Energy initial, next-to-last, final = - -1723.84952404 -1723.84952404 -1723.84952404 - Force two-norm initial, final = 8.94607e-13 5.41927e-13 - Force max component initial, final = 4.1616e-14 2.31482e-14 - Final line search alpha, max atom move = 1 2.31482e-14 - Iterations, force evaluations = 1 2 - -Pair time (%) = 0.00647986 (77.2446) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00152111 (18.1327) -Outpt time (%) = 0 (0) -Other time (%) = 0.000387788 (4.62271) - -Nlocal: 216 ave 216 max 216 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 3672 ave 3672 max 3672 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 41040 ave 41099 max 40981 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -FullNghs: 82080 ave 82080 max 82080 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 328320 -Ave neighs/atom = 380 -Neighbor list builds = 0 -Dangerous builds = 0 - run 1 -Setting up run ... - ATC: computing bond matrix ..........done -Memory usage per processor = 23.0675 Mbytes -Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng - 8 3 -1113.9681 -1113.9681 -1113.9681 6.4417311e-13 5.3127209e-13 2.719048e-12 0.015075125 -1723.8495 - 9 3 -1113.9681 -1113.9681 -1113.9681 6.4417311e-13 5.3127209e-13 2.719048e-12 0.015075125 -1723.8495 -Loop time of 0.51158 on 4 procs for 1 steps with 864 atoms - -Pair time (%) = 0.00222653 (0.435227) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00049293 (0.0963546) -Outpt time (%) = 0.0116853 (2.28416) -Other time (%) = 0.497175 (97.1843) - -Nlocal: 216 ave 216 max 216 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 3672 ave 3672 max 3672 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 41040 ave 41313 max 40767 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -FullNghs: 82080 ave 82080 max 82080 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 328320 -Ave neighs/atom = 380 -Neighbor list builds = 0 -Dangerous builds = 0 - variable step equal ${step}+1 - variable step equal 3+1 - change_box all x scale $s y scale $s z scale $s remap - change_box all x scale 1.0049999999999998934 y scale $s z scale $s remap - change_box all x scale 1.0049999999999998934 y scale 1.0049999999999998934 z scale $s remap - change_box all x scale 1.0049999999999998934 y scale 1.0049999999999998934 z scale 1.0049999999999998934 remap -Changing box ... - orthogonal box = (-0.317747 -0.237715 -0.237715) to (31.8551 31.7751 31.7751) - orthogonal box = (-0.317747 -0.317747 -0.237715) to (31.8551 31.8551 31.7751) - orthogonal box = (-0.317747 -0.317747 -0.317747) to (31.8551 31.8551 31.8551) - variable gamma equal lx/$L-1.0 - variable gamma equal lx/31.537364922000001854-1.0 -next i -jump in.cb_volumetric loop_i diff --git a/examples/PACKAGES/atc/cauchy_born/flying_cube.screen b/examples/PACKAGES/atc/cauchy_born/flying_cube.screen deleted file mode 100644 index cdbdc0f1ea8..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/flying_cube.screen +++ /dev/null @@ -1,569 +0,0 @@ -LAMMPS (30 Aug 2013) -log log.flying_cube -units real -atom_style atomic -variable lattice_constant equal 5.256227487 -variable c equal 6 -variable L equal (${lattice_constant}*$c) -variable L equal (5.2562274870000003091*$c) -variable L equal (5.2562274870000003091*6) -variable V equal $L*$L*$L -variable V equal 31.537364922000001854*$L*$L -variable V equal 31.537364922000001854*31.537364922000001854*$L -variable V equal 31.537364922000001854*31.537364922000001854*31.537364922000001854 -print "Volume : $V" -Volume : 31367.233018713999627 -variable s equal 10 -variable dt equal 0.1 -variable v equal 0.1 -variable m equal 39.95 -# create system -lattice fcc ${lattice_constant} origin 0.01 0.01 0.01 -lattice fcc 5.2562274870000003091 origin 0.01 0.01 0.01 -Lattice spacing in x,y,z = 5.25623 5.25623 5.25623 -region box block 0 $c 0 $c 0 $c -region box block 0 6 0 $c 0 $c -region box block 0 6 0 6 0 $c -region box block 0 6 0 6 0 6 -boundary p p p -# boundary p s s -create_box 1 box -Created orthogonal box = (0 0 0) to (31.5374 31.5374 31.5374) - 1 by 2 by 2 MPI processor grid -create_atoms 1 region box -Created 864 atoms -mass 1 $m -mass 1 39.950000000000002842 -group all region box -864 atoms in group all -pair_style lj/cut 13.5 -pair_coeff 1 1 0.238 3.405 -# define region -neighbor 1.0 bin -neigh_modify delay 0 every 200 check no -# neigh_modify delay 0 every $n -reset_timestep 0 -thermo $s -thermo 10 -compute_modify thermo_temp extra 0 -thermo_style custom step temp pxx pyy pzz etotal lx ly lz -timestep ${dt} -timestep 0.10000000000000000555 -min_modify line quadratic -minimize 0. 0. 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) -Setting up minimization ... -Memory usage per processor = 2.90511 Mbytes -Step Temp Pxx Pyy Pzz TotEng Lx Ly Lz - 0 0 -4.8909602e-07 -4.8909602e-07 -4.8909727e-07 -1743.9897 31.537365 31.537365 31.537365 - 10 0 -4.8910206e-07 -4.8910173e-07 -4.891027e-07 -1743.9897 31.537365 31.537365 31.537365 - 20 0 -4.8910163e-07 -4.8910171e-07 -4.8910289e-07 -1743.9897 31.537365 31.537365 31.537365 - 30 0 -4.8910045e-07 -4.8910034e-07 -4.8910129e-07 -1743.9897 31.537365 31.537365 31.537365 - 40 0 -4.8910136e-07 -4.891012e-07 -4.8910284e-07 -1743.9897 31.537365 31.537365 31.537365 - 50 0 -4.8910093e-07 -4.8910075e-07 -4.8910206e-07 -1743.9897 31.537365 31.537365 31.537365 - 60 0 -4.8910118e-07 -4.8910068e-07 -4.8910206e-07 -1743.9897 31.537365 31.537365 31.537365 - 70 0 -4.8910152e-07 -4.891015e-07 -4.8910292e-07 -1743.9897 31.537365 31.537365 31.537365 - 80 0 -4.8910039e-07 -4.891003e-07 -4.8910152e-07 -1743.9897 31.537365 31.537365 31.537365 - 90 0 -4.8910067e-07 -4.8910044e-07 -4.891015e-07 -1743.9897 31.537365 31.537365 31.537365 - 100 0 -4.8910167e-07 -4.8910159e-07 -4.8910289e-07 -1743.9897 31.537365 31.537365 31.537365 - 110 0 -4.8910086e-07 -4.8910059e-07 -4.8910202e-07 -1743.9897 31.537365 31.537365 31.537365 - 120 0 -4.8910062e-07 -4.8910061e-07 -4.8910155e-07 -1743.9897 31.537365 31.537365 31.537365 - 130 0 -4.8910107e-07 -4.8910086e-07 -4.8910219e-07 -1743.9897 31.537365 31.537365 31.537365 - 140 0 -4.8910086e-07 -4.8910076e-07 -4.8910157e-07 -1743.9897 31.537365 31.537365 31.537365 - 150 0 -4.8910119e-07 -4.8910116e-07 -4.8910235e-07 -1743.9897 31.537365 31.537365 31.537365 - 160 0 -4.8910081e-07 -4.8910037e-07 -4.8910204e-07 -1743.9897 31.537365 31.537365 31.537365 - 170 0 -4.8910074e-07 -4.8910056e-07 -4.891015e-07 -1743.9897 31.537365 31.537365 31.537365 - 180 0 -4.8910116e-07 -4.8910096e-07 -4.8910206e-07 -1743.9897 31.537365 31.537365 31.537365 - 190 0 -4.8910145e-07 -4.8910125e-07 -4.8910243e-07 -1743.9897 31.537365 31.537365 31.537365 - 200 0 -4.891014e-07 -4.8910125e-07 -4.8910228e-07 -1743.9897 31.537365 31.537365 31.537365 - 210 0 -4.8910087e-07 -4.8910055e-07 -4.8910194e-07 -1743.9897 31.537365 31.537365 31.537365 - 220 0 -4.8910114e-07 -4.8910114e-07 -4.8910217e-07 -1743.9897 31.537365 31.537365 31.537365 - 230 0 -4.8910091e-07 -4.8910061e-07 -4.8910186e-07 -1743.9897 31.537365 31.537365 31.537365 - 240 0 -4.8909998e-07 -4.8909969e-07 -4.8910083e-07 -1743.9897 31.537365 31.537365 31.537365 - 250 0 -4.8910075e-07 -4.8910067e-07 -4.8910187e-07 -1743.9897 31.537365 31.537365 31.537365 - 260 0 -4.8910094e-07 -4.8910053e-07 -4.8910199e-07 -1743.9897 31.537365 31.537365 31.537365 - 270 0 -4.8910052e-07 -4.8910007e-07 -4.8910129e-07 -1743.9897 31.537365 31.537365 31.537365 - 280 0 -4.8910008e-07 -4.8910018e-07 -4.8910121e-07 -1743.9897 31.537365 31.537365 31.537365 - 290 0 -4.8910141e-07 -4.8910101e-07 -4.8910247e-07 -1743.9897 31.537365 31.537365 31.537365 - 300 0 -4.8910129e-07 -4.8910131e-07 -4.8910231e-07 -1743.9897 31.537365 31.537365 31.537365 - 310 0 -4.8910076e-07 -4.8910049e-07 -4.8910202e-07 -1743.9897 31.537365 31.537365 31.537365 - 320 0 -4.8910069e-07 -4.8910069e-07 -4.8910182e-07 -1743.9897 31.537365 31.537365 31.537365 - 330 0 -4.8910161e-07 -4.891015e-07 -4.8910243e-07 -1743.9897 31.537365 31.537365 31.537365 - 340 0 -4.8910108e-07 -4.8910082e-07 -4.8910234e-07 -1743.9897 31.537365 31.537365 31.537365 - 350 0 -4.8910041e-07 -4.891003e-07 -4.891015e-07 -1743.9897 31.537365 31.537365 31.537365 - 360 0 -4.8910112e-07 -4.8910093e-07 -4.8910167e-07 -1743.9897 31.537365 31.537365 31.537365 - 370 0 -4.8910094e-07 -4.8910056e-07 -4.8910189e-07 -1743.9897 31.537365 31.537365 31.537365 - 380 0 -4.8910084e-07 -4.8910062e-07 -4.8910171e-07 -1743.9897 31.537365 31.537365 31.537365 - 390 0 -4.8910136e-07 -4.8910096e-07 -4.8910228e-07 -1743.9897 31.537365 31.537365 31.537365 - 400 0 -4.8910095e-07 -4.8910088e-07 -4.8910169e-07 -1743.9897 31.537365 31.537365 31.537365 - 410 0 -4.8910022e-07 -4.8910021e-07 -4.891012e-07 -1743.9897 31.537365 31.537365 31.537365 - 420 0 -4.8910064e-07 -4.8910021e-07 -4.8910148e-07 -1743.9897 31.537365 31.537365 31.537365 - 430 0 -4.8910133e-07 -4.8910124e-07 -4.8910259e-07 -1743.9897 31.537365 31.537365 31.537365 - 440 0 -4.8910157e-07 -4.8910149e-07 -4.8910257e-07 -1743.9897 31.537365 31.537365 31.537365 - 450 0 -4.8910088e-07 -4.8910081e-07 -4.8910183e-07 -1743.9897 31.537365 31.537365 31.537365 - 460 0 -4.8910078e-07 -4.8910056e-07 -4.8910168e-07 -1743.9897 31.537365 31.537365 31.537365 - 470 0 -4.8910048e-07 -4.8910015e-07 -4.8910164e-07 -1743.9897 31.537365 31.537365 31.537365 - 480 0 -4.8910054e-07 -4.8910048e-07 -4.8910165e-07 -1743.9897 31.537365 31.537365 31.537365 - 490 0 -4.8910103e-07 -4.8910094e-07 -4.8910185e-07 -1743.9897 31.537365 31.537365 31.537365 - 500 0 -4.8910081e-07 -4.8910044e-07 -4.891017e-07 -1743.9897 31.537365 31.537365 31.537365 -Loop time of 2.60095 on 4 procs for 500 steps with 864 atoms - -Minimization stats: - Stopping criterion = max force evaluations - Energy initial, next-to-last, final = - -1743.9896675 -1743.9896675 -1743.9896675 - Force two-norm initial, final = 4.69398e-13 3.47977e-13 - Force max component initial, final = 2.08236e-14 1.74791e-14 - Final line search alpha, max atom move = 1 1.74791e-14 - Iterations, force evaluations = 500 1000 - -Pair time (%) = 2.2023 (84.6729) -Neigh time (%) = 0 (0) -Comm time (%) = 0.349195 (13.4257) -Outpt time (%) = 0.00349456 (0.134357) -Other time (%) = 0.045961 (1.76709) - -Nlocal: 216 ave 216 max 216 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 3107 ave 3107 max 3107 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 39744 ave 39744 max 39744 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 158976 -Ave neighs/atom = 184 -Neighbor list builds = 0 -Dangerous builds = 0 -reset_timestep 0 -variable xLO equal xlo -variable xHI equal xhi -variable yLO equal ylo -variable yHI equal yhi -variable zLO equal zlo -variable zHI equal zhi -# region BOX block ${xLO} ${xHI} ${yLO} ${yHI} ${zLO} ${zHI} units box -region BOX block ${xLO} ${xHI} -0.5 31.7 -0.5 31.7 units box -region BOX block 0 ${xHI} -0.5 31.7 -0.5 31.7 units box -region BOX block 0 31.537364922000001854 -0.5 31.7 -0.5 31.7 units box -fix ATC all atc field -ATC: constructing shape function field estimate - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 -fix_modify ATC mesh create 1 1 1 box p p p - ATC: created uniform mesh with 8 nodes, 1 unique nodes, and 1 elements -fix_modify ATC fields add stress velocity displacement -fix_modify ATC fields add temperature kinetic_temperature -fix_modify ATC fields add internal_energy energy -fix_modify ATC output flying_cubeFE $s text binary tensor_components -fix_modify ATC output flying_cubeFE 10 text binary tensor_components - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -# fix_modify ATC atomic_output flying_cubeMD $m text binary tensor_components -dump dumpfc all atom $s flying_cube.dmp -dump dumpfc all atom 10 flying_cube.dmp -velocity all set $v 0.0 0.0 units box -velocity all set 0.10000000000000000555 0.0 0.0 units box -fix NVE all nve -run 3500 -Setting up run ... - ATC: computing bond matrix ...........done -Memory usage per processor = 23.3621 Mbytes -Step Temp Pxx Pyy Pzz TotEng Lx Ly Lz - 0 160162.49 1803377.9 -4.8910028e-07 -4.8910148e-07 410741.67 31.537365 31.537365 31.537365 - 10 160162.49 1803377.9 -4.891001e-07 -4.8910151e-07 410741.67 31.537365 31.537365 31.537365 - 20 160162.49 1803377.9 -4.8910035e-07 -4.8910193e-07 410741.67 31.537365 31.537365 31.537365 - 30 160162.49 1803377.9 -4.8909978e-07 -4.8910135e-07 410741.67 31.537365 31.537365 31.537365 - 40 160162.49 1803377.9 -4.8910011e-07 -4.8910149e-07 410741.67 31.537365 31.537365 31.537365 - 50 160162.49 1803377.9 -4.8910063e-07 -4.8910222e-07 410741.67 31.537365 31.537365 31.537365 - 60 160162.49 1803377.9 -4.8910116e-07 -4.8910273e-07 410741.67 31.537365 31.537365 31.537365 - 70 160162.49 1803377.9 -4.8909952e-07 -4.8910063e-07 410741.67 31.537365 31.537365 31.537365 - 80 160162.49 1803377.9 -4.8909944e-07 -4.8910079e-07 410741.67 31.537365 31.537365 31.537365 - 90 160162.49 1803377.9 -4.8909983e-07 -4.8910138e-07 410741.67 31.537365 31.537365 31.537365 - 100 160162.49 1803377.9 -4.8910034e-07 -4.8910169e-07 410741.67 31.537365 31.537365 31.537365 - 110 160162.49 1803377.9 -4.89101e-07 -4.8910251e-07 410741.67 31.537365 31.537365 31.537365 - 120 160162.49 1803377.9 -4.8910056e-07 -4.8910197e-07 410741.67 31.537365 31.537365 31.537365 - 130 160162.49 1803377.9 -4.8909949e-07 -4.8910097e-07 410741.67 31.537365 31.537365 31.537365 - 140 160162.49 1803377.9 -4.8909962e-07 -4.891013e-07 410741.67 31.537365 31.537365 31.537365 - 150 160162.49 1803377.9 -4.8910071e-07 -4.8910266e-07 410741.67 31.537365 31.537365 31.537365 - 160 160162.49 1803377.9 -4.8910088e-07 -4.8910202e-07 410741.67 31.537365 31.537365 31.537365 - 170 160162.49 1803377.9 -4.8910129e-07 -4.8910258e-07 410741.67 31.537365 31.537365 31.537365 - 180 160162.49 1803377.9 -4.890993e-07 -4.8910071e-07 410741.67 31.537365 31.537365 31.537365 - 190 160162.49 1803377.9 -4.8909971e-07 -4.8910093e-07 410741.67 31.537365 31.537365 31.537365 - ATC: computing bond matrix ...........done - 200 160162.49 1803377.9 -4.891008e-07 -4.8910283e-07 410741.67 31.537365 31.537365 31.537365 - 210 160162.49 1803377.9 -4.890997e-07 -4.8910144e-07 410741.67 31.537365 31.537365 31.537365 - 220 160162.49 1803377.9 -4.8910119e-07 -4.8910291e-07 410741.67 31.537365 31.537365 31.537365 - 230 160162.49 1803377.9 -4.8909943e-07 -4.8910089e-07 410741.67 31.537365 31.537365 31.537365 - 240 160162.49 1803377.9 -4.8910063e-07 -4.8910215e-07 410741.67 31.537365 31.537365 31.537365 - 250 160162.49 1803377.9 -4.8909965e-07 -4.8910022e-07 410741.67 31.537365 31.537365 31.537365 - 260 160162.49 1803377.9 -4.891006e-07 -4.891015e-07 410741.67 31.537365 31.537365 31.537365 - 270 160162.49 1803377.9 -4.8909947e-07 -4.8910024e-07 410741.67 31.537365 31.537365 31.537365 - 280 160162.49 1803377.9 -4.8910084e-07 -4.8910122e-07 410741.67 31.537365 31.537365 31.537365 - 290 160162.49 1803377.9 -4.8909975e-07 -4.8910054e-07 410741.67 31.537365 31.537365 31.537365 - 300 160162.49 1803377.9 -4.8910072e-07 -4.8910181e-07 410741.67 31.537365 31.537365 31.537365 - 310 160162.49 1803377.9 -4.8909944e-07 -4.8910007e-07 410741.67 31.537365 31.537365 31.537365 - 320 160162.49 1803377.9 -4.8910063e-07 -4.8910138e-07 410741.67 31.537365 31.537365 31.537365 - 330 160162.49 1803377.9 -4.8909953e-07 -4.8910017e-07 410741.67 31.537365 31.537365 31.537365 - 340 160162.49 1803377.9 -4.891006e-07 -4.8910125e-07 410741.67 31.537365 31.537365 31.537365 - 350 160162.49 1803377.9 -4.8909961e-07 -4.8910025e-07 410741.67 31.537365 31.537365 31.537365 - 360 160162.49 1803377.9 -4.8910103e-07 -4.8910158e-07 410741.67 31.537365 31.537365 31.537365 - 370 160162.49 1803377.9 -4.8909975e-07 -4.8910072e-07 410741.67 31.537365 31.537365 31.537365 - 380 160162.49 1803377.9 -4.8910078e-07 -4.8910186e-07 410741.67 31.537365 31.537365 31.537365 - 390 160162.49 1803377.9 -4.8909978e-07 -4.8910066e-07 410741.67 31.537365 31.537365 31.537365 - ATC: computing bond matrix ...........done - 400 160162.49 1803377.9 -4.8910055e-07 -4.891012e-07 410741.67 31.537365 31.537365 31.537365 - 410 160162.49 1803377.9 -4.8910124e-07 -4.8910227e-07 410741.67 31.537365 31.537365 31.537365 - 420 160162.49 1803377.9 -4.8910154e-07 -4.8910257e-07 410741.67 31.537365 31.537365 31.537365 - 430 160162.49 1803377.9 -4.8909931e-07 -4.8910036e-07 410741.67 31.537365 31.537365 31.537365 - 440 160162.49 1803377.9 -4.8909944e-07 -4.8910102e-07 410741.67 31.537365 31.537365 31.537365 - 450 160162.49 1803377.9 -4.8910046e-07 -4.8910127e-07 410741.67 31.537365 31.537365 31.537365 - 460 160162.49 1803377.9 -4.8910099e-07 -4.8910172e-07 410741.67 31.537365 31.537365 31.537365 - 470 160162.49 1803377.9 -4.890996e-07 -4.8910061e-07 410741.67 31.537365 31.537365 31.537365 - 480 160162.49 1803377.9 -4.8910115e-07 -4.8910244e-07 410741.67 31.537365 31.537365 31.537365 - 490 160162.49 1803377.9 -4.890994e-07 -4.8910022e-07 410741.67 31.537365 31.537365 31.537365 - 500 160162.49 1803377.9 -4.8910113e-07 -4.8910185e-07 410741.67 31.537365 31.537365 31.537365 - 510 160162.49 1803377.9 -4.8909993e-07 -4.8910122e-07 410741.67 31.537365 31.537365 31.537365 - 520 160162.49 1803377.9 -4.8910114e-07 -4.891021e-07 410741.67 31.537365 31.537365 31.537365 - 530 160162.49 1803377.9 -4.8909951e-07 -4.8910036e-07 410741.67 31.537365 31.537365 31.537365 - 540 160162.49 1803377.9 -4.8910118e-07 -4.891021e-07 410741.67 31.537365 31.537365 31.537365 - 550 160162.49 1803377.9 -4.8909977e-07 -4.8910067e-07 410741.67 31.537365 31.537365 31.537365 - 560 160162.49 1803377.9 -4.891014e-07 -4.8910218e-07 410741.67 31.537365 31.537365 31.537365 - 570 160162.49 1803377.9 -4.8910006e-07 -4.8910084e-07 410741.67 31.537365 31.537365 31.537365 - 580 160162.49 1803377.9 -4.8910121e-07 -4.8910187e-07 410741.67 31.537365 31.537365 31.537365 - 590 160162.49 1803377.9 -4.8910007e-07 -4.8910063e-07 410741.67 31.537365 31.537365 31.537365 - ATC: computing bond matrix ...........done - 600 160162.49 1803377.9 -4.8910068e-07 -4.8910167e-07 410741.67 31.537365 31.537365 31.537365 - 610 160162.49 1803377.9 -4.8910136e-07 -4.891022e-07 410741.67 31.537365 31.537365 31.537365 - 620 160162.49 1803377.9 -4.891021e-07 -4.8910323e-07 410741.67 31.537365 31.537365 31.537365 - 630 160162.49 1803377.9 -4.8910001e-07 -4.8910121e-07 410741.67 31.537365 31.537365 31.537365 - 640 160162.49 1803377.9 -4.8910029e-07 -4.8910124e-07 410741.67 31.537365 31.537365 31.537365 - 650 160162.49 1803377.9 -4.8910081e-07 -4.8910162e-07 410741.67 31.537365 31.537365 31.537365 - 660 160162.49 1803377.9 -4.8910154e-07 -4.8910247e-07 410741.67 31.537365 31.537365 31.537365 - 670 160162.49 1803377.9 -4.8910161e-07 -4.8910291e-07 410741.67 31.537365 31.537365 31.537365 - 680 160162.49 1803377.9 -4.8910203e-07 -4.8910281e-07 410741.67 31.537365 31.537365 31.537365 - 690 160162.49 1803377.9 -4.8910016e-07 -4.8910122e-07 410741.67 31.537365 31.537365 31.537365 - 700 160162.49 1803377.9 -4.8910066e-07 -4.8910144e-07 410741.67 31.537365 31.537365 31.537365 - 710 160162.49 1803377.9 -4.891009e-07 -4.8910203e-07 410741.67 31.537365 31.537365 31.537365 - 720 160162.49 1803377.9 -4.8910149e-07 -4.8910252e-07 410741.67 31.537365 31.537365 31.537365 - 730 160162.49 1803377.9 -4.8910048e-07 -4.8910151e-07 410741.67 31.537365 31.537365 31.537365 - 740 160162.49 1803377.9 -4.8910177e-07 -4.8910298e-07 410741.67 31.537365 31.537365 31.537365 - 750 160162.49 1803377.9 -4.891001e-07 -4.8910128e-07 410741.67 31.537365 31.537365 31.537365 - 760 160162.49 1803377.9 -4.8910154e-07 -4.8910271e-07 410741.67 31.537365 31.537365 31.537365 - 770 160162.49 1803377.9 -4.8910033e-07 -4.8910152e-07 410741.67 31.537365 31.537365 31.537365 - 780 160162.49 1803377.9 -4.8910155e-07 -4.8910272e-07 410741.67 31.537365 31.537365 31.537365 - 790 160162.49 1803377.9 -4.8910029e-07 -4.89101e-07 410741.67 31.537365 31.537365 31.537365 - ATC: computing bond matrix ...........done - 800 160162.49 1803377.9 -4.8910078e-07 -4.8910154e-07 410741.67 31.537365 31.537365 31.537365 - 810 160162.49 1803377.9 -4.891018e-07 -4.8910281e-07 410741.67 31.537365 31.537365 31.537365 - 820 160162.49 1803377.9 -4.891006e-07 -4.8910146e-07 410741.67 31.537365 31.537365 31.537365 - 830 160162.49 1803377.9 -4.8910022e-07 -4.891007e-07 410741.67 31.537365 31.537365 31.537365 - 840 160162.49 1803377.9 -4.8910043e-07 -4.891009e-07 410741.67 31.537365 31.537365 31.537365 - 850 160162.49 1803377.9 -4.8910087e-07 -4.8910142e-07 410741.67 31.537365 31.537365 31.537365 - 860 160162.49 1803377.9 -4.8910141e-07 -4.8910245e-07 410741.67 31.537365 31.537365 31.537365 - 870 160162.49 1803377.9 -4.8910209e-07 -4.8910276e-07 410741.67 31.537365 31.537365 31.537365 - 880 160162.49 1803377.9 -4.891025e-07 -4.8910339e-07 410741.67 31.537365 31.537365 31.537365 - 890 160162.49 1803377.9 -4.8910017e-07 -4.8910105e-07 410741.67 31.537365 31.537365 31.537365 - 900 160162.49 1803377.9 -4.8910109e-07 -4.8910178e-07 410741.67 31.537365 31.537365 31.537365 - 910 160162.49 1803377.9 -4.891016e-07 -4.8910262e-07 410741.67 31.537365 31.537365 31.537365 - 920 160162.49 1803377.9 -4.8910171e-07 -4.891025e-07 410741.67 31.537365 31.537365 31.537365 - 930 160162.49 1803377.9 -4.8910262e-07 -4.8910309e-07 410741.67 31.537365 31.537365 31.537365 - 940 160162.49 1803377.9 -4.8910059e-07 -4.891009e-07 410741.67 31.537365 31.537365 31.537365 - 950 160162.49 1803377.9 -4.8910111e-07 -4.8910188e-07 410741.67 31.537365 31.537365 31.537365 - 960 160162.49 1803377.9 -4.8910107e-07 -4.8910157e-07 410741.67 31.537365 31.537365 31.537365 - 970 160162.49 1803377.9 -4.891018e-07 -4.8910219e-07 410741.67 31.537365 31.537365 31.537365 - 980 160162.49 1803377.9 -4.8910204e-07 -4.8910243e-07 410741.67 31.537365 31.537365 31.537365 - 990 160162.49 1803377.9 -4.8910035e-07 -4.8910071e-07 410741.67 31.537365 31.537365 31.537365 - ATC: computing bond matrix ...........done - 1000 160162.49 1803377.9 -4.8910205e-07 -4.8910244e-07 410741.67 31.537365 31.537365 31.537365 - 1010 160162.49 1803377.9 -4.8910037e-07 -4.8910126e-07 410741.67 31.537365 31.537365 31.537365 - 1020 160162.49 1803377.9 -4.8910181e-07 -4.8910224e-07 410741.67 31.537365 31.537365 31.537365 - 1030 160162.49 1803377.9 -4.891006e-07 -4.8910102e-07 410741.67 31.537365 31.537365 31.537365 - 1040 160162.49 1803377.9 -4.8910185e-07 -4.8910239e-07 410741.67 31.537365 31.537365 31.537365 - 1050 160162.49 1803377.9 -4.8910046e-07 -4.8910089e-07 410741.67 31.537365 31.537365 31.537365 - 1060 160162.49 1803377.9 -4.8910166e-07 -4.8910217e-07 410741.67 31.537365 31.537365 31.537365 - 1070 160162.49 1803377.9 -4.8910042e-07 -4.8910091e-07 410741.67 31.537365 31.537365 31.537365 - 1080 160162.49 1803377.9 -4.8910181e-07 -4.8910253e-07 410741.67 31.537365 31.537365 31.537365 - 1090 160162.49 1803377.9 -4.8910038e-07 -4.8910121e-07 410741.67 31.537365 31.537365 31.537365 - 1100 160162.49 1803377.9 -4.8910188e-07 -4.8910256e-07 410741.67 31.537365 31.537365 31.537365 - 1110 160162.49 1803377.9 -4.891003e-07 -4.8910088e-07 410741.67 31.537365 31.537365 31.537365 - 1120 160162.49 1803377.9 -4.8910208e-07 -4.8910255e-07 410741.67 31.537365 31.537365 31.537365 - 1130 160162.49 1803377.9 -4.8910067e-07 -4.8910136e-07 410741.67 31.537365 31.537365 31.537365 - 1140 160162.49 1803377.9 -4.8910201e-07 -4.8910268e-07 410741.67 31.537365 31.537365 31.537365 - 1150 160162.49 1803377.9 -4.8910075e-07 -4.8910121e-07 410741.67 31.537365 31.537365 31.537365 - 1160 160162.49 1803377.9 -4.8910156e-07 -4.8910235e-07 410741.67 31.537365 31.537365 31.537365 - 1170 160162.49 1803377.9 -4.8910063e-07 -4.8910163e-07 410741.67 31.537365 31.537365 31.537365 - 1180 160162.49 1803377.9 -4.8910186e-07 -4.8910287e-07 410741.67 31.537365 31.537365 31.537365 - 1190 160162.49 1803377.9 -4.8910059e-07 -4.8910133e-07 410741.67 31.537365 31.537365 31.537365 - ATC: computing bond matrix ...........done - 1200 160162.49 1803377.9 -4.8910131e-07 -4.8910218e-07 410741.67 31.537365 31.537365 31.537365 - 1210 160162.49 1803377.9 -4.8910182e-07 -4.8910275e-07 410741.67 31.537365 31.537365 31.537365 - 1220 160162.49 1803377.9 -4.8910251e-07 -4.891035e-07 410741.67 31.537365 31.537365 31.537365 - 1230 160162.49 1803377.9 -4.8910028e-07 -4.8910127e-07 410741.67 31.537365 31.537365 31.537365 - 1240 160162.49 1803377.9 -4.8910048e-07 -4.8910147e-07 410741.67 31.537365 31.537365 31.537365 - 1250 160162.49 1803377.9 -4.8910121e-07 -4.8910181e-07 410741.67 31.537365 31.537365 31.537365 - 1260 160162.49 1803377.9 -4.8909966e-07 -4.8910047e-07 410741.67 31.537365 31.537365 31.537365 - 1270 160162.49 1803377.9 -4.8910146e-07 -4.8910223e-07 410741.67 31.537365 31.537365 31.537365 - 1280 160162.49 1803377.9 -4.8909992e-07 -4.8910094e-07 410741.67 31.537365 31.537365 31.537365 - 1290 160162.49 1803377.9 -4.8910138e-07 -4.891019e-07 410741.67 31.537365 31.537365 31.537365 - 1300 160162.49 1803377.9 -4.891001e-07 -4.8910051e-07 410741.67 31.537365 31.537365 31.537365 - 1310 160162.49 1803377.9 -4.8910147e-07 -4.8910247e-07 410741.67 31.537365 31.537365 31.537365 - 1320 160162.49 1803377.9 -4.8909992e-07 -4.8910037e-07 410741.67 31.537365 31.537365 31.537365 - 1330 160162.49 1803377.9 -4.891013e-07 -4.8910207e-07 410741.67 31.537365 31.537365 31.537365 - 1340 160162.49 1803377.9 -4.8910014e-07 -4.8910084e-07 410741.67 31.537365 31.537365 31.537365 - 1350 160162.49 1803377.9 -4.8910161e-07 -4.891024e-07 410741.67 31.537365 31.537365 31.537365 - 1360 160162.49 1803377.9 -4.8909974e-07 -4.8910055e-07 410741.67 31.537365 31.537365 31.537365 - 1370 160162.49 1803377.9 -4.8910123e-07 -4.8910198e-07 410741.67 31.537365 31.537365 31.537365 - 1380 160162.49 1803377.9 -4.891002e-07 -4.8910066e-07 410741.67 31.537365 31.537365 31.537365 - 1390 160162.49 1803377.9 -4.8910142e-07 -4.8910185e-07 410741.67 31.537365 31.537365 31.537365 - ATC: computing bond matrix ...........done - 1400 160162.49 1803377.9 -4.8910123e-07 -4.8910178e-07 410741.67 31.537365 31.537365 31.537365 - 1410 160162.49 1803377.9 -4.8910199e-07 -4.8910214e-07 410741.67 31.537365 31.537365 31.537365 - 1420 160162.49 1803377.9 -4.8910181e-07 -4.8910242e-07 410741.67 31.537365 31.537365 31.537365 - 1430 160162.49 1803377.9 -4.8909979e-07 -4.8910018e-07 410741.67 31.537365 31.537365 31.537365 - 1440 160162.49 1803377.9 -4.8910055e-07 -4.8910117e-07 410741.67 31.537365 31.537365 31.537365 - 1450 160162.49 1803377.9 -4.8910125e-07 -4.8910179e-07 410741.67 31.537365 31.537365 31.537365 - 1460 160162.49 1803377.9 -4.8910148e-07 -4.8910232e-07 410741.67 31.537365 31.537365 31.537365 - 1470 160162.49 1803377.9 -4.8910211e-07 -4.8910265e-07 410741.67 31.537365 31.537365 31.537365 - 1480 160162.49 1803377.9 -4.8910259e-07 -4.8910328e-07 410741.67 31.537365 31.537365 31.537365 - 1490 160162.49 1803377.9 -4.8910061e-07 -4.8910073e-07 410741.67 31.537365 31.537365 31.537365 - 1500 160162.49 1803377.9 -4.8910132e-07 -4.8910159e-07 410741.67 31.537365 31.537365 31.537365 - 1510 160162.49 1803377.9 -4.8910164e-07 -4.8910222e-07 410741.67 31.537365 31.537365 31.537365 - 1520 160162.49 1803377.9 -4.8910047e-07 -4.8910077e-07 410741.67 31.537365 31.537365 31.537365 - 1530 160162.49 1803377.9 -4.8910171e-07 -4.891024e-07 410741.67 31.537365 31.537365 31.537365 - 1540 160162.49 1803377.9 -4.8910063e-07 -4.8910124e-07 410741.67 31.537365 31.537365 31.537365 - 1550 160162.49 1803377.9 -4.8910194e-07 -4.8910254e-07 410741.67 31.537365 31.537365 31.537365 - 1560 160162.49 1803377.9 -4.8910033e-07 -4.891013e-07 410741.67 31.537365 31.537365 31.537365 - 1570 160162.49 1803377.9 -4.8910162e-07 -4.8910241e-07 410741.67 31.537365 31.537365 31.537365 - 1580 160162.49 1803377.9 -4.8910061e-07 -4.8910107e-07 410741.67 31.537365 31.537365 31.537365 - 1590 160162.49 1803377.9 -4.891018e-07 -4.8910259e-07 410741.67 31.537365 31.537365 31.537365 - ATC: computing bond matrix ...........done - 1600 160162.49 1803377.9 -4.8910144e-07 -4.8910146e-07 410741.67 31.537365 31.537365 31.537365 - 1610 160162.49 1803377.9 -4.8910161e-07 -4.8910185e-07 410741.67 31.537365 31.537365 31.537365 - 1620 160162.49 1803377.9 -4.8910094e-07 -4.8910177e-07 410741.67 31.537365 31.537365 31.537365 - 1630 160162.49 1803377.9 -4.8910123e-07 -4.8910162e-07 410741.67 31.537365 31.537365 31.537365 - 1640 160162.49 1803377.9 -4.8910206e-07 -4.8910241e-07 410741.67 31.537365 31.537365 31.537365 - 1650 160162.49 1803377.9 -4.8910246e-07 -4.8910282e-07 410741.67 31.537365 31.537365 31.537365 - 1660 160162.49 1803377.9 -4.891003e-07 -4.8910094e-07 410741.67 31.537365 31.537365 31.537365 - 1670 160162.49 1803377.9 -4.8910089e-07 -4.8910128e-07 410741.67 31.537365 31.537365 31.537365 - 1680 160162.49 1803377.9 -4.8910108e-07 -4.8910139e-07 410741.67 31.537365 31.537365 31.537365 - 1690 160162.49 1803377.9 -4.8910193e-07 -4.8910257e-07 410741.67 31.537365 31.537365 31.537365 - 1700 160162.49 1803377.9 -4.8910253e-07 -4.89103e-07 410741.67 31.537365 31.537365 31.537365 - 1710 160162.49 1803377.9 -4.8910023e-07 -4.8910072e-07 410741.67 31.537365 31.537365 31.537365 - 1720 160162.49 1803377.9 -4.8910078e-07 -4.8910154e-07 410741.67 31.537365 31.537365 31.537365 - 1730 160162.49 1803377.9 -4.8910159e-07 -4.8910181e-07 410741.67 31.537365 31.537365 31.537365 - 1740 160162.49 1803377.9 -4.8910166e-07 -4.8910204e-07 410741.67 31.537365 31.537365 31.537365 - 1750 160162.49 1803377.9 -4.8910241e-07 -4.8910257e-07 410741.67 31.537365 31.537365 31.537365 - 1760 160162.49 1803377.9 -4.8910319e-07 -4.8910314e-07 410741.67 31.537365 31.537365 31.537365 - 1770 160162.49 1803377.9 -4.8910061e-07 -4.8910065e-07 410741.67 31.537365 31.537365 31.537365 - 1780 160162.49 1803377.9 -4.8910212e-07 -4.8910225e-07 410741.67 31.537365 31.537365 31.537365 - 1790 160162.49 1803377.9 -4.8910003e-07 -4.8910077e-07 410741.67 31.537365 31.537365 31.537365 - ATC: computing bond matrix ...........done - 1800 160162.49 1803377.9 -4.8910129e-07 -4.8910219e-07 410741.67 31.537365 31.537365 31.537365 - 1810 160162.49 1803377.9 -4.8910037e-07 -4.8910129e-07 410741.67 31.537365 31.537365 31.537365 - 1820 160162.49 1803377.9 -4.8910138e-07 -4.8910184e-07 410741.67 31.537365 31.537365 31.537365 - 1830 160162.49 1803377.9 -4.8910012e-07 -4.8910085e-07 410741.67 31.537365 31.537365 31.537365 - 1840 160162.49 1803377.9 -4.8910138e-07 -4.8910235e-07 410741.67 31.537365 31.537365 31.537365 - 1850 160162.49 1803377.9 -4.8910015e-07 -4.8910066e-07 410741.67 31.537365 31.537365 31.537365 - 1860 160162.49 1803377.9 -4.8910204e-07 -4.8910242e-07 410741.67 31.537365 31.537365 31.537365 - 1870 160162.49 1803377.9 -4.8910022e-07 -4.8910074e-07 410741.67 31.537365 31.537365 31.537365 - 1880 160162.49 1803377.9 -4.8910147e-07 -4.8910194e-07 410741.67 31.537365 31.537365 31.537365 - 1890 160162.49 1803377.9 -4.8910029e-07 -4.8910108e-07 410741.67 31.537365 31.537365 31.537365 - 1900 160162.49 1803377.9 -4.8910167e-07 -4.8910199e-07 410741.67 31.537365 31.537365 31.537365 - 1910 160162.49 1803377.9 -4.891003e-07 -4.8910093e-07 410741.67 31.537365 31.537365 31.537365 - 1920 160162.49 1803377.9 -4.8910133e-07 -4.891017e-07 410741.67 31.537365 31.537365 31.537365 - 1930 160162.49 1803377.9 -4.8910033e-07 -4.8910102e-07 410741.67 31.537365 31.537365 31.537365 - 1940 160162.49 1803377.9 -4.8910152e-07 -4.8910179e-07 410741.67 31.537365 31.537365 31.537365 - 1950 160162.49 1803377.9 -4.8910025e-07 -4.8910087e-07 410741.67 31.537365 31.537365 31.537365 - 1960 160162.49 1803377.9 -4.8910156e-07 -4.8910235e-07 410741.67 31.537365 31.537365 31.537365 - 1970 160162.49 1803377.9 -4.8910009e-07 -4.8910059e-07 410741.67 31.537365 31.537365 31.537365 - 1980 160162.49 1803377.9 -4.8910173e-07 -4.8910251e-07 410741.67 31.537365 31.537365 31.537365 - 1990 160162.49 1803377.9 -4.8910036e-07 -4.8910106e-07 410741.67 31.537365 31.537365 31.537365 - ATC: computing bond matrix ...........done - 2000 160162.49 1803377.9 -4.891014e-07 -4.8910256e-07 410741.67 31.537365 31.537365 31.537365 - 2010 160162.49 1803377.9 -4.8910159e-07 -4.8910279e-07 410741.67 31.537365 31.537365 31.537365 - 2020 160162.49 1803377.9 -4.8910238e-07 -4.8910344e-07 410741.67 31.537365 31.537365 31.537365 - 2030 160162.49 1803377.9 -4.891e-07 -4.8910112e-07 410741.67 31.537365 31.537365 31.537365 - 2040 160162.49 1803377.9 -4.8910103e-07 -4.89102e-07 410741.67 31.537365 31.537365 31.537365 - 2050 160162.49 1803377.9 -4.8910276e-07 -4.8910344e-07 410741.67 31.537365 31.537365 31.537365 - 2060 160162.49 1803377.9 -4.8910112e-07 -4.8910212e-07 410741.67 31.537365 31.537365 31.537365 - 2070 160162.49 1803377.9 -4.8910247e-07 -4.8910356e-07 410741.67 31.537365 31.537365 31.537365 - 2080 160162.49 1803377.9 -4.89101e-07 -4.8910239e-07 410741.67 31.537365 31.537365 31.537365 - 2090 160162.49 1803377.9 -4.8910249e-07 -4.891037e-07 410741.67 31.537365 31.537365 31.537365 - 2100 160162.49 1803377.9 -4.8910084e-07 -4.8910161e-07 410741.67 31.537365 31.537365 31.537365 - 2110 160162.49 1803377.9 -4.8910238e-07 -4.8910322e-07 410741.67 31.537365 31.537365 31.537365 - 2120 160162.49 1803377.9 -4.8910078e-07 -4.8910089e-07 410741.67 31.537365 31.537365 31.537365 - 2130 160162.49 1803377.9 -4.8910225e-07 -4.8910277e-07 410741.67 31.537365 31.537365 31.537365 - 2140 160162.49 1803377.9 -4.8910056e-07 -4.891012e-07 410741.67 31.537365 31.537365 31.537365 - 2150 160162.49 1803377.9 -4.8910213e-07 -4.8910283e-07 410741.67 31.537365 31.537365 31.537365 - 2160 160162.49 1803377.9 -4.8910045e-07 -4.8910105e-07 410741.67 31.537365 31.537365 31.537365 - 2170 160162.49 1803377.9 -4.8910228e-07 -4.8910236e-07 410741.67 31.537365 31.537365 31.537365 - 2180 160162.49 1803377.9 -4.8910033e-07 -4.8910128e-07 410741.67 31.537365 31.537365 31.537365 - 2190 160162.49 1803377.9 -4.8910193e-07 -4.8910273e-07 410741.67 31.537365 31.537365 31.537365 - ATC: computing bond matrix ...........done - 2200 160162.49 1803377.9 -4.8910067e-07 -4.8910158e-07 410741.67 31.537365 31.537365 31.537365 - 2210 160162.49 1803377.9 -4.8910082e-07 -4.8910183e-07 410741.67 31.537365 31.537365 31.537365 - 2220 160162.49 1803377.9 -4.8910178e-07 -4.8910275e-07 410741.67 31.537365 31.537365 31.537365 - 2230 160162.49 1803377.9 -4.890995e-07 -4.8909947e-07 410741.67 31.537365 31.537365 31.537365 - 2240 160162.49 1803377.9 -4.8909972e-07 -4.8910015e-07 410741.67 31.537365 31.537365 31.537365 - 2250 160162.49 1803377.9 -4.8910077e-07 -4.8910141e-07 410741.67 31.537365 31.537365 31.537365 - 2260 160162.49 1803377.9 -4.8910119e-07 -4.8910189e-07 410741.67 31.537365 31.537365 31.537365 - 2270 160162.49 1803377.9 -4.8910159e-07 -4.8910229e-07 410741.67 31.537365 31.537365 31.537365 - 2280 160162.49 1803377.9 -4.8910186e-07 -4.8910267e-07 410741.67 31.537365 31.537365 31.537365 - 2290 160162.49 1803377.9 -4.8910025e-07 -4.8910102e-07 410741.67 31.537365 31.537365 31.537365 - 2300 160162.49 1803377.9 -4.8910045e-07 -4.8910163e-07 410741.67 31.537365 31.537365 31.537365 - 2310 160162.49 1803377.9 -4.8910175e-07 -4.8910306e-07 410741.67 31.537365 31.537365 31.537365 - 2320 160162.49 1803377.9 -4.8910062e-07 -4.8910178e-07 410741.67 31.537365 31.537365 31.537365 - 2330 160162.49 1803377.9 -4.8910162e-07 -4.8910281e-07 410741.67 31.537365 31.537365 31.537365 - 2340 160162.49 1803377.9 -4.891007e-07 -4.8910172e-07 410741.67 31.537365 31.537365 31.537365 - 2350 160162.49 1803377.9 -4.8910169e-07 -4.8910269e-07 410741.67 31.537365 31.537365 31.537365 - 2360 160162.49 1803377.9 -4.8910031e-07 -4.8910156e-07 410741.67 31.537365 31.537365 31.537365 - 2370 160162.49 1803377.9 -4.8910172e-07 -4.8910282e-07 410741.67 31.537365 31.537365 31.537365 - 2380 160162.49 1803377.9 -4.8910065e-07 -4.8910159e-07 410741.67 31.537365 31.537365 31.537365 - 2390 160162.49 1803377.9 -4.891016e-07 -4.8910331e-07 410741.67 31.537365 31.537365 31.537365 - ATC: computing bond matrix ...........done - 2400 160162.49 1803377.9 -4.8910081e-07 -4.8910169e-07 410741.67 31.537365 31.537365 31.537365 - 2410 160162.49 1803377.9 -4.8910149e-07 -4.8910258e-07 410741.67 31.537365 31.537365 31.537365 - 2420 160162.49 1803377.9 -4.8910171e-07 -4.8910257e-07 410741.67 31.537365 31.537365 31.537365 - 2430 160162.49 1803377.9 -4.8909949e-07 -4.8910035e-07 410741.67 31.537365 31.537365 31.537365 - 2440 160162.49 1803377.9 -4.8910033e-07 -4.8910099e-07 410741.67 31.537365 31.537365 31.537365 - 2450 160162.49 1803377.9 -4.891006e-07 -4.8910124e-07 410741.67 31.537365 31.537365 31.537365 - 2460 160162.49 1803377.9 -4.8910117e-07 -4.8910191e-07 410741.67 31.537365 31.537365 31.537365 - 2470 160162.49 1803377.9 -4.8910153e-07 -4.8910231e-07 410741.67 31.537365 31.537365 31.537365 - 2480 160162.49 1803377.9 -4.8910223e-07 -4.8910317e-07 410741.67 31.537365 31.537365 31.537365 - 2490 160162.49 1803377.9 -4.8909994e-07 -4.8910083e-07 410741.67 31.537365 31.537365 31.537365 - 2500 160162.49 1803377.9 -4.8910056e-07 -4.8910138e-07 410741.67 31.537365 31.537365 31.537365 - 2510 160162.49 1803377.9 -4.8910114e-07 -4.8910212e-07 410741.67 31.537365 31.537365 31.537365 - 2520 160162.49 1803377.9 -4.8910159e-07 -4.8910264e-07 410741.67 31.537365 31.537365 31.537365 - 2530 160162.49 1803377.9 -4.89102e-07 -4.8910257e-07 410741.67 31.537365 31.537365 31.537365 - 2540 160162.49 1803377.9 -4.8910012e-07 -4.8910058e-07 410741.67 31.537365 31.537365 31.537365 - 2550 160162.49 1803377.9 -4.8910014e-07 -4.8910104e-07 410741.67 31.537365 31.537365 31.537365 - 2560 160162.49 1803377.9 -4.8910087e-07 -4.8910118e-07 410741.67 31.537365 31.537365 31.537365 - 2570 160162.49 1803377.9 -4.8909951e-07 -4.8909979e-07 410741.67 31.537365 31.537365 31.537365 - 2580 160162.49 1803377.9 -4.8910101e-07 -4.8910158e-07 410741.67 31.537365 31.537365 31.537365 - 2590 160162.49 1803377.9 -4.8910231e-07 -4.8910311e-07 410741.67 31.537365 31.537365 31.537365 - ATC: computing bond matrix ...........done - 2600 160162.49 1803377.9 -4.8910045e-07 -4.891011e-07 410741.67 31.537365 31.537365 31.537365 - 2610 160162.49 1803377.9 -4.8909927e-07 -4.8910014e-07 410741.67 31.537365 31.537365 31.537365 - 2620 160162.49 1803377.9 -4.8910087e-07 -4.8910142e-07 410741.67 31.537365 31.537365 31.537365 - 2630 160162.49 1803377.9 -4.8910236e-07 -4.8910302e-07 410741.67 31.537365 31.537365 31.537365 - 2640 160162.49 1803377.9 -4.8910086e-07 -4.8910143e-07 410741.67 31.537365 31.537365 31.537365 - 2650 160162.49 1803377.9 -4.8909943e-07 -4.8909999e-07 410741.67 31.537365 31.537365 31.537365 - 2660 160162.49 1803377.9 -4.8910109e-07 -4.8910169e-07 410741.67 31.537365 31.537365 31.537365 - 2670 160162.49 1803377.9 -4.8910245e-07 -4.8910298e-07 410741.67 31.537365 31.537365 31.537365 - 2680 160162.49 1803377.9 -4.8910079e-07 -4.891017e-07 410741.67 31.537365 31.537365 31.537365 - 2690 160162.49 1803377.9 -4.8909909e-07 -4.8909976e-07 410741.67 31.537365 31.537365 31.537365 - 2700 160162.49 1803377.9 -4.8910075e-07 -4.8910167e-07 410741.67 31.537365 31.537365 31.537365 - 2710 160162.49 1803377.9 -4.8910231e-07 -4.8910315e-07 410741.67 31.537365 31.537365 31.537365 - 2720 160162.49 1803377.9 -4.8910065e-07 -4.8910118e-07 410741.67 31.537365 31.537365 31.537365 - 2730 160162.49 1803377.9 -4.890993e-07 -4.8910017e-07 410741.67 31.537365 31.537365 31.537365 - 2740 160162.49 1803377.9 -4.8910051e-07 -4.8910166e-07 410741.67 31.537365 31.537365 31.537365 - 2750 160162.49 1803377.9 -4.8910219e-07 -4.8910304e-07 410741.67 31.537365 31.537365 31.537365 - 2760 160162.49 1803377.9 -4.8910068e-07 -4.8910172e-07 410741.67 31.537365 31.537365 31.537365 - 2770 160162.49 1803377.9 -4.8909954e-07 -4.8910049e-07 410741.67 31.537365 31.537365 31.537365 - 2780 160162.49 1803377.9 -4.8910117e-07 -4.8910185e-07 410741.67 31.537365 31.537365 31.537365 - 2790 160162.49 1803377.9 -4.891023e-07 -4.8910319e-07 410741.67 31.537365 31.537365 31.537365 - ATC: computing bond matrix ...........done - 2800 160162.49 1803377.9 -4.8910068e-07 -4.8910187e-07 410741.67 31.537365 31.537365 31.537365 - 2810 160162.49 1803377.9 -4.891017e-07 -4.891029e-07 410741.67 31.537365 31.537365 31.537365 - 2820 160162.49 1803377.9 -4.8910195e-07 -4.8910323e-07 410741.67 31.537365 31.537365 31.537365 - 2830 160162.49 1803377.9 -4.8909982e-07 -4.8910124e-07 410741.67 31.537365 31.537365 31.537365 - 2840 160162.49 1803377.9 -4.8910224e-07 -4.8910355e-07 410741.67 31.537365 31.537365 31.537365 - 2850 160162.49 1803377.9 -4.8910081e-07 -4.8910218e-07 410741.67 31.537365 31.537365 31.537365 - 2860 160162.49 1803377.9 -4.8910183e-07 -4.8910321e-07 410741.67 31.537365 31.537365 31.537365 - 2870 160162.49 1803377.9 -4.8910058e-07 -4.8910172e-07 410741.67 31.537365 31.537365 31.537365 - 2880 160162.49 1803377.9 -4.8910233e-07 -4.8910328e-07 410741.67 31.537365 31.537365 31.537365 - 2890 160162.49 1803377.9 -4.891007e-07 -4.891017e-07 410741.67 31.537365 31.537365 31.537365 - 2900 160162.49 1803377.9 -4.8910183e-07 -4.8910275e-07 410741.67 31.537365 31.537365 31.537365 - 2910 160162.49 1803377.9 -4.8910014e-07 -4.8910128e-07 410741.67 31.537365 31.537365 31.537365 - 2920 160162.49 1803377.9 -4.8910169e-07 -4.8910278e-07 410741.67 31.537365 31.537365 31.537365 - 2930 160162.49 1803377.9 -4.8910007e-07 -4.8910125e-07 410741.67 31.537365 31.537365 31.537365 - 2940 160162.49 1803377.9 -4.8910148e-07 -4.8910266e-07 410741.67 31.537365 31.537365 31.537365 - 2950 160162.49 1803377.9 -4.8910016e-07 -4.8910167e-07 410741.67 31.537365 31.537365 31.537365 - 2960 160162.49 1803377.9 -4.8910147e-07 -4.8910314e-07 410741.67 31.537365 31.537365 31.537365 - 2970 160162.49 1803377.9 -4.8910006e-07 -4.8910153e-07 410741.67 31.537365 31.537365 31.537365 - 2980 160162.49 1803377.9 -4.8910123e-07 -4.8910287e-07 410741.67 31.537365 31.537365 31.537365 - 2990 160162.49 1803377.9 -4.8909973e-07 -4.8910132e-07 410741.67 31.537365 31.537365 31.537365 - ATC: computing bond matrix ...........done - 3000 160162.49 1803377.9 -4.8910075e-07 -4.8910221e-07 410741.67 31.537365 31.537365 31.537365 - 3010 160162.49 1803377.9 -4.8910144e-07 -4.8910237e-07 410741.67 31.537365 31.537365 31.537365 - 3020 160162.49 1803377.9 -4.8910171e-07 -4.8910255e-07 410741.67 31.537365 31.537365 31.537365 - 3030 160162.49 1803377.9 -4.8909877e-07 -4.8910042e-07 410741.67 31.537365 31.537365 31.537365 - 3040 160162.49 1803377.9 -4.8909954e-07 -4.8910108e-07 410741.67 31.537365 31.537365 31.537365 - 3050 160162.49 1803377.9 -4.8910053e-07 -4.8910155e-07 410741.67 31.537365 31.537365 31.537365 - 3060 160162.49 1803377.9 -4.8910092e-07 -4.8910213e-07 410741.67 31.537365 31.537365 31.537365 - 3070 160162.49 1803377.9 -4.8910167e-07 -4.8910266e-07 410741.67 31.537365 31.537365 31.537365 - 3080 160162.49 1803377.9 -4.8909919e-07 -4.8910041e-07 410741.67 31.537365 31.537365 31.537365 - 3090 160162.49 1803377.9 -4.8909999e-07 -4.8910152e-07 410741.67 31.537365 31.537365 31.537365 - 3100 160162.49 1803377.9 -4.8910143e-07 -4.8910247e-07 410741.67 31.537365 31.537365 31.537365 - 3110 160162.49 1803377.9 -4.8910001e-07 -4.8910126e-07 410741.67 31.537365 31.537365 31.537365 - 3120 160162.49 1803377.9 -4.8910185e-07 -4.8910299e-07 410741.67 31.537365 31.537365 31.537365 - 3130 160162.49 1803377.9 -4.8909979e-07 -4.8910147e-07 410741.67 31.537365 31.537365 31.537365 - 3140 160162.49 1803377.9 -4.8910143e-07 -4.8910276e-07 410741.67 31.537365 31.537365 31.537365 - 3150 160162.49 1803377.9 -4.8910037e-07 -4.8910137e-07 410741.67 31.537365 31.537365 31.537365 - 3160 160162.49 1803377.9 -4.8910153e-07 -4.8910266e-07 410741.67 31.537365 31.537365 31.537365 - 3170 160162.49 1803377.9 -4.8909966e-07 -4.8910099e-07 410741.67 31.537365 31.537365 31.537365 - 3180 160162.49 1803377.9 -4.8910152e-07 -4.891028e-07 410741.67 31.537365 31.537365 31.537365 - 3190 160162.49 1803377.9 -4.8909987e-07 -4.8910153e-07 410741.67 31.537365 31.537365 31.537365 - ATC: computing bond matrix ...........done - 3200 160162.49 1803377.9 -4.8910041e-07 -4.8910185e-07 410741.67 31.537365 31.537365 31.537365 - 3210 160162.49 1803377.9 -4.8910076e-07 -4.8910275e-07 410741.67 31.537365 31.537365 31.537365 - 3220 160162.49 1803377.9 -4.8910132e-07 -4.89103e-07 410741.67 31.537365 31.537365 31.537365 - 3230 160162.49 1803377.9 -4.8909954e-07 -4.8910119e-07 410741.67 31.537365 31.537365 31.537365 - 3240 160162.49 1803377.9 -4.8909979e-07 -4.8910156e-07 410741.67 31.537365 31.537365 31.537365 - 3250 160162.49 1803377.9 -4.8910039e-07 -4.8910223e-07 410741.67 31.537365 31.537365 31.537365 - 3260 160162.49 1803377.9 -4.8910064e-07 -4.8910239e-07 410741.67 31.537365 31.537365 31.537365 - 3270 160162.49 1803377.9 -4.8910155e-07 -4.8910333e-07 410741.67 31.537365 31.537365 31.537365 - 3280 160162.49 1803377.9 -4.8910184e-07 -4.8910355e-07 410741.67 31.537365 31.537365 31.537365 - 3290 160162.49 1803377.9 -4.8910006e-07 -4.8910145e-07 410741.67 31.537365 31.537365 31.537365 - 3300 160162.49 1803377.9 -4.8910003e-07 -4.891019e-07 410741.67 31.537365 31.537365 31.537365 - 3310 160162.49 1803377.9 -4.8910065e-07 -4.8910258e-07 410741.67 31.537365 31.537365 31.537365 - 3320 160162.49 1803377.9 -4.8910106e-07 -4.8910298e-07 410741.67 31.537365 31.537365 31.537365 - 3330 160162.49 1803377.9 -4.8910174e-07 -4.8910364e-07 410741.67 31.537365 31.537365 31.537365 - 3340 160162.49 1803377.9 -4.8909972e-07 -4.8910113e-07 410741.67 31.537365 31.537365 31.537365 - 3350 160162.49 1803377.9 -4.8910047e-07 -4.8910163e-07 410741.67 31.537365 31.537365 31.537365 - 3360 160162.49 1803377.9 -4.891017e-07 -4.8910326e-07 410741.67 31.537365 31.537365 31.537365 - 3370 160162.49 1803377.9 -4.8910039e-07 -4.8910127e-07 410741.67 31.537365 31.537365 31.537365 - 3380 160162.49 1803377.9 -4.8910152e-07 -4.8910252e-07 410741.67 31.537365 31.537365 31.537365 - 3390 160162.49 1803377.9 -4.8910045e-07 -4.8910129e-07 410741.67 31.537365 31.537365 31.537365 - ATC: computing bond matrix ...........done - 3400 160162.49 1803377.9 -4.89102e-07 -4.8910296e-07 410741.67 31.537365 31.537365 31.537365 - 3410 160162.49 1803377.9 -4.8910045e-07 -4.8910141e-07 410741.67 31.537365 31.537365 31.537365 - 3420 160162.49 1803377.9 -4.8910145e-07 -4.8910301e-07 410741.67 31.537365 31.537365 31.537365 - 3430 160162.49 1803377.9 -4.8910057e-07 -4.8910173e-07 410741.67 31.537365 31.537365 31.537365 - 3440 160162.49 1803377.9 -4.8910176e-07 -4.8910303e-07 410741.67 31.537365 31.537365 31.537365 - 3450 160162.49 1803377.9 -4.8910044e-07 -4.8910165e-07 410741.67 31.537365 31.537365 31.537365 - 3460 160162.49 1803377.9 -4.8910172e-07 -4.8910311e-07 410741.67 31.537365 31.537365 31.537365 - 3470 160162.49 1803377.9 -4.8910048e-07 -4.8910158e-07 410741.67 31.537365 31.537365 31.537365 - 3480 160162.49 1803377.9 -4.8910193e-07 -4.8910309e-07 410741.67 31.537365 31.537365 31.537365 - 3490 160162.49 1803377.9 -4.8910055e-07 -4.8910166e-07 410741.67 31.537365 31.537365 31.537365 - 3500 160162.49 1803377.9 -4.8910204e-07 -4.8910346e-07 410741.67 31.537365 31.537365 31.537365 -Loop time of 80.8516 on 4 procs for 3500 steps with 864 atoms - -Pair time (%) = 5.18115 (6.40822) -Neigh time (%) = 0.100233 (0.123972) -Comm time (%) = 1.20288 (1.48777) -Outpt time (%) = 0.865927 (1.07101) -Other time (%) = 73.5014 (90.909) - -Nlocal: 216 ave 216 max 216 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 3108 ave 3108 max 3108 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 39744 ave 39850 max 39638 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -FullNghs: 79488 ave 79488 max 79488 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 317952 -Ave neighs/atom = 368 -Neighbor list builds = 17 -Dangerous builds = 0 -variable c equal 48.88821291*48.88821291/(3.*0.0019872067) -variable T equal $m*$v*$v*$c -variable T equal 39.950000000000002842*$v*$v*$c -variable T equal 39.950000000000002842*0.10000000000000000555*$v*$c -variable T equal 39.950000000000002842*0.10000000000000000555*0.10000000000000000555*$c -variable T equal 39.950000000000002842*0.10000000000000000555*0.10000000000000000555*400907.35763815121027 -print "kinetic temperature: $T" -kinetic temperature: 160162.48937644143007 diff --git a/examples/PACKAGES/atc/cauchy_born/ftcb_constV.screen b/examples/PACKAGES/atc/cauchy_born/ftcb_constV.screen deleted file mode 100644 index c5d6085567b..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/ftcb_constV.screen +++ /dev/null @@ -1,302 +0,0 @@ -LAMMPS (30 Aug 2013) -log ftcb_constV.log -units real -atom_style atomic -variable lattice_constant equal 5.256227487 -variable c equal 6 -variable L equal (${lattice_constant}*$c) -variable L equal (5.2562274870000003091*$c) -variable L equal (5.2562274870000003091*6) -variable V equal $L*$L*$L -variable V equal 31.537364922000001854*$L*$L -variable V equal 31.537364922000001854*31.537364922000001854*$L -variable V equal 31.537364922000001854*31.537364922000001854*31.537364922000001854 -print "Volume : $V" -Volume : 31367.233018713999627 -variable Ti equal 0.0001 -variable dT equal 0.2 -variable n equal 10000 -variable m equal 200 -variable dt equal 0.1 -# create system -lattice fcc ${lattice_constant} -lattice fcc 5.2562274870000003091 -Lattice spacing in x,y,z = 5.25623 5.25623 5.25623 -region box block 0 $c 0 $c 0 $c -region box block 0 6 0 $c 0 $c -region box block 0 6 0 6 0 $c -region box block 0 6 0 6 0 6 -boundary p p p -pair_style lj/cut 13.5 -read_data ftcb_constV_setup.init -Reading data file ... - orthogonal box = (0 0 0) to (31.5374 31.5374 31.5374) - 1 by 2 by 2 MPI processor grid - 864 atoms - 864 velocities -mass 1 39.95 -pair_coeff 1 1 0.238 3.405 -# define region -neighbor 1.0 bin -neigh_modify delay 0 every 2000 check no -reset_timestep 0 -thermo $m -thermo 200 -compute_modify thermo_temp extra 0 -variable nrepeat equal $n/$m -variable nrepeat equal 10000/$m -variable nrepeat equal 10000/200 -variable sxx equal -pxx -variable intenergy equal etotal -fix TDAVE all ave/time $m ${nrepeat} $n c_thermo_temp v_sxx v_intenergy ave one file ftcb_constV.profile -fix TDAVE all ave/time 200 ${nrepeat} $n c_thermo_temp v_sxx v_intenergy ave one file ftcb_constV.profile -fix TDAVE all ave/time 200 50 $n c_thermo_temp v_sxx v_intenergy ave one file ftcb_constV.profile -fix TDAVE all ave/time 200 50 10000 c_thermo_temp v_sxx v_intenergy ave one file ftcb_constV.profile -thermo_style custom step temp press etotal lx ly lz -timestep ${dt} -timestep 0.10000000000000000555 -# filtered -fix ATCFILT all atc field Ar_CauchyBorn.mat -ATC: constructing shape function field estimate with parameter file Ar_CauchyBorn.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 -#fix_modify ATCFILT reset_atomic_reference_positions ftcb_constV_setup.data -fix_modify ATCFILT mesh create 1 1 1 box p p p - ATC: created uniform mesh with 8 nodes, 1 unique nodes, and 1 elements -fix_modify ATCFILT fields none -fix_modify ATCFILT fields add internal_energy stress cauchy_born_energy cauchy_born_stress -fix_modify ATCFILT fields add temperature displacement -fix_modify ATCFILT gradients add displacement -fix_modify ATCFILT output ftcb_constV_filteredFE $n text binary tensor_components -fix_modify ATCFILT output ftcb_constV_filteredFE 10000 text binary tensor_components - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -fix_modify ATCFILT sample_frequency $m -fix_modify ATCFILT sample_frequency 200 -variable scale equal $n*${dt} -variable scale equal 10000*${dt} -variable scale equal 10000*0.10000000000000000555 -fix_modify ATCFILT filter scale ${scale} -fix_modify ATCFILT filter scale 1000 -fix_modify ATCFILT filter on -fix_modify ATCFILT filter type step -# not filtered -fix ATC all atc field Ar_CauchyBorn.mat -ATC: constructing shape function field estimate with parameter file Ar_CauchyBorn.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 -#fix_modify ATC reset_atomic_reference_positions ftcb_constV_setup.data -fix_modify ATC mesh create 1 1 1 box p p p - ATC: created uniform mesh with 8 nodes, 1 unique nodes, and 1 elements -fix_modify ATC fields none -fix_modify ATC fields add internal_energy stress cauchy_born_energy cauchy_born_stress -fix_modify ATC fields add temperature displacement -fix_modify ATC gradients add displacement -fix_modify ATC output ftcb_constVFE $m text binary tensor_components -fix_modify ATC output ftcb_constVFE 200 text binary tensor_components - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -velocity all create ${Ti} 102486 mom yes rot yes dist gaussian -velocity all create 0.00010000000000000000479 102486 mom yes rot yes dist gaussian -# step iu T,V space -variable i loop 1 -label loop_i - print ">>> step $i, T: ${Ti}, V: $V" ->>> step 1, T: 0.00010000000000000000479, V: 31367.233018713999627 - variable Tf equal ${Ti}+${dT} - variable Tf equal 0.00010000000000000000479+${dT} - variable Tf equal 0.00010000000000000000479+0.2000000000000000111 - fix NVT all nvt temp ${Ti} ${Tf} 20 drag 0.5 tchain 1 - fix NVT all nvt temp 0.00010000000000000000479 ${Tf} 20 drag 0.5 tchain 1 - fix NVT all nvt temp 0.00010000000000000000479 0.20010000000000000009 20 drag 0.5 tchain 1 - run $n - run 10000 -Setting up run ... - ATC: CB stiffness: 7.56717 Einstein freq: 0.355649 - ATC: computing bond matrix ...........done - ATC: CB stiffness: 7.56717 Einstein freq: 0.355649 - ATC: computing bond matrix ...........done -Memory usage per processor = 43.8852 Mbytes -Step Temp Press TotEng Lx Ly Lz - 0 9.9884259e-05 0.00037439907 -1743.9894 31.537365 31.537365 31.537365 - 200 0.00018395916 0.0008038753 -1743.9892 31.537365 31.537365 31.537365 - 400 0.00072207452 0.0035412421 -1743.9877 31.537365 31.537365 31.537365 - 600 0.0035009087 0.01765789 -1743.9803 31.537365 31.537365 31.537365 - 800 0.013509969 0.072367846 -1743.953 31.537365 31.537365 31.537365 - 1000 0.024404761 0.16748542 -1743.9203 31.537365 31.537365 31.537365 - 1200 0.02269474 0.25683396 -1743.9165 31.537365 31.537365 31.537365 - 1400 0.020977736 0.37083837 -1743.9105 31.537365 31.537365 31.537365 - 1600 0.023822771 0.52655981 -1743.8907 31.537365 31.537365 31.537365 - 1800 0.029504552 0.724909 -1743.8607 31.537365 31.537365 31.537365 - ATC: computing bond matrix ..........done - ATC: computing bond matrix ..........done - 2000 0.034895124 0.95292512 -1743.8286 31.537365 31.537365 31.537365 - 2200 0.038474547 1.1919487 -1743.7994 31.537365 31.537365 31.537365 - 2400 0.041549289 1.4317242 -1743.7711 31.537365 31.537365 31.537365 - 2600 0.045486492 1.6680358 -1743.741 31.537365 31.537365 31.537365 - 2800 0.050155213 1.8970903 -1743.7096 31.537365 31.537365 31.537365 - 3000 0.054672553 2.1168131 -1743.6792 31.537365 31.537365 31.537365 - 3200 0.058605281 2.3306834 -1743.6507 31.537365 31.537365 31.537365 - 3400 0.062199376 2.5471875 -1743.6227 31.537365 31.537365 31.537365 - 3600 0.065809649 2.7748986 -1743.594 31.537365 31.537365 31.537365 - 3800 0.069568751 3.0179585 -1743.564 31.537365 31.537365 31.537365 - ATC: computing bond matrix ...........done - ATC: computing bond matrix ...........done - 4000 0.073508373 3.2739196 -1743.5326 31.537365 31.537365 31.537365 - 4200 0.077717909 3.5333376 -1743.5006 31.537365 31.537365 31.537365 - 4400 0.082309308 3.7807471 -1743.469 31.537365 31.537365 31.537365 - 4600 0.087284711 3.9974133 -1743.4392 31.537365 31.537365 31.537365 - 4800 0.092475466 4.166069 -1743.413 31.537365 31.537365 31.537365 - 5000 0.097607659 4.2765824 -1743.3918 31.537365 31.537365 31.537365 - 5200 0.10242915 4.3301667 -1743.3761 31.537365 31.537365 31.537365 - 5400 0.10679915 4.3398975 -1743.3649 31.537365 31.537365 31.537365 - 5600 0.11070065 4.3272641 -1743.3567 31.537365 31.537365 31.537365 - 5800 0.11420842 4.3165087 -1743.3493 31.537365 31.537365 31.537365 - ATC: computing bond matrix ...........done - ATC: computing bond matrix ...........done - 6000 0.11745522 4.3289911 -1743.3405 31.537365 31.537365 31.537365 - 6200 0.12060841 4.3789965 -1743.3288 31.537365 31.537365 31.537365 - 6400 0.1238495 4.4714313 -1743.3135 31.537365 31.537365 31.537365 - 6600 0.12734883 4.6013368 -1743.2946 31.537365 31.537365 31.537365 - 6800 0.13123277 4.7550795 -1743.2728 31.537365 31.537365 31.537365 - 7000 0.1355461 4.9131529 -1743.2497 31.537365 31.537365 31.537365 - 7200 0.14022279 5.0544601 -1743.2271 31.537365 31.537365 31.537365 - 7400 0.14508669 5.161526 -1743.2068 31.537365 31.537365 31.537365 - 7600 0.14989701 5.2254132 -1743.19 31.537365 31.537365 31.537365 - 7800 0.15442502 5.2486878 -1743.1772 31.537365 31.537365 31.537365 - ATC: computing bond matrix ...........done - ATC: computing bond matrix ...........done - 8000 0.1585231 5.245194 -1743.1674 31.537365 31.537365 31.537365 - 8200 0.16215368 5.2366567 -1743.159 31.537365 31.537365 31.537365 - 8400 0.16537863 5.2473985 -1743.1498 31.537365 31.537365 31.537365 - 8600 0.16833152 5.2988909 -1743.1379 31.537365 31.537365 31.537365 - 8800 0.17119053 5.4054221 -1743.1217 31.537365 31.537365 31.537365 - 9000 0.17415442 5.5714574 -1743.1004 31.537365 31.537365 31.537365 - 9200 0.17741609 5.7907947 -1743.074 31.537365 31.537365 31.537365 - 9400 0.18112875 6.0474639 -1743.0437 31.537365 31.537365 31.537365 - 9600 0.18536621 6.3183401 -1743.011 31.537365 31.537365 31.537365 - 9800 0.19008819 6.5773705 -1742.9782 31.537365 31.537365 31.537365 - ATC: computing bond matrix ...........done - ATC: computing bond matrix ...........done - 10000 0.19513095 6.800965 -1742.9477 31.537365 31.537365 31.537365 -Loop time of 58.3949 on 4 procs for 10000 steps with 864 atoms - -Pair time (%) = 13.909 (23.819) -Neigh time (%) = 0.0574451 (0.0983736) -Comm time (%) = 3.65585 (6.26056) -Outpt time (%) = 0.0496507 (0.0850259) -Other time (%) = 40.7229 (69.7371) - -Nlocal: 216 ave 223 max 212 min -Histogram: 2 0 0 0 1 0 0 0 0 1 -Nghost: 3107 ave 3111 max 3100 min -Histogram: 1 0 0 0 0 1 0 0 0 2 -Neighs: 39744 ave 41133 max 38895 min -Histogram: 1 1 0 0 1 0 0 0 0 1 -FullNghs: 79488 ave 82064 max 78016 min -Histogram: 2 0 0 0 1 0 0 0 0 1 - -Total # of neighbors = 317952 -Ave neighs/atom = 368 -Neighbor list builds = 5 -Dangerous builds = 0 - unfix NVT - fix NVT all nvt temp ${Tf} ${Tf} 20 drag 0.5 tchain 1 - fix NVT all nvt temp 0.20010000000000000009 ${Tf} 20 drag 0.5 tchain 1 - fix NVT all nvt temp 0.20010000000000000009 0.20010000000000000009 20 drag 0.5 tchain 1 - run $n - run 10000 -Setting up run ... - ATC: computing bond matrix ...........done - ATC: computing bond matrix ...........done -Memory usage per processor = 44.3449 Mbytes -Step Temp Press TotEng Lx Ly Lz - 10000 0.19513095 6.800965 -1742.9477 31.537365 31.537365 31.537365 - 10200 0.1942722 6.9478502 -1742.937 31.537365 31.537365 31.537365 - 10400 0.19883577 7.0539144 -1742.9173 31.537365 31.537365 31.537365 - 10600 0.20139901 7.1014941 -1742.907 31.537365 31.537365 31.537365 - 10800 0.20081668 7.1047619 -1742.9075 31.537365 31.537365 31.537365 - 11000 0.19970238 7.094286 -1742.9103 31.537365 31.537365 31.537365 - 11200 0.1992728 7.0940423 -1742.9108 31.537365 31.537365 31.537365 - 11400 0.19903616 7.1168902 -1742.9091 31.537365 31.537365 31.537365 - 11600 0.1985796 7.1677194 -1742.9056 31.537365 31.537365 31.537365 - 11800 0.1981405 7.2439973 -1742.9 31.537365 31.537365 31.537365 - ATC: computing bond matrix ..........done - ATC: computing bond matrix ..........done - 12000 0.19807517 7.3351555 -1742.8924 31.537365 31.537365 31.537365 - 12200 0.19846191 7.4244524 -1742.884 31.537365 31.537365 31.537365 - 12400 0.19916212 7.4934365 -1742.8766 31.537365 31.537365 31.537365 - 12600 0.19999074 7.5270309 -1742.8719 31.537365 31.537365 31.537365 - 12800 0.20077516 7.5175279 -1742.8707 31.537365 31.537365 31.537365 - 13000 0.20135496 7.4665953 -1742.8734 31.537365 31.537365 31.537365 - 13200 0.20160734 7.38492 -1742.8792 31.537365 31.537365 31.537365 - 13400 0.20148742 7.2895976 -1742.887 31.537365 31.537365 31.537365 - 13600 0.2010393 7.2000327 -1742.895 31.537365 31.537365 31.537365 - 13800 0.20037365 7.1335653 -1742.9015 31.537365 31.537365 31.537365 - ATC: computing bond matrix ...........done - ATC: computing bond matrix ...........done - 14000 0.19963599 7.1019254 -1742.9054 31.537365 31.537365 31.537365 - 14200 0.1989806 7.1091181 -1742.9058 31.537365 31.537365 31.537365 - 14400 0.19854825 7.1508728 -1742.9031 31.537365 31.537365 31.537365 - 14600 0.1984433 7.2155437 -1742.8978 31.537365 31.537365 31.537365 - 14800 0.19871156 7.2862513 -1742.8914 31.537365 31.537365 31.537365 - 15000 0.19932573 7.3439691 -1742.8855 31.537365 31.537365 31.537365 - 15200 0.20018644 7.371098 -1742.8818 31.537365 31.537365 31.537365 - 15400 0.20114408 7.3548507 -1742.8818 31.537365 31.537365 31.537365 - 15600 0.202037 7.2896442 -1742.8862 31.537365 31.537365 31.537365 - 15800 0.2027327 7.1778389 -1742.8951 31.537365 31.537365 31.537365 - ATC: computing bond matrix ...........done - ATC: computing bond matrix ...........done - 16000 0.20315567 7.0286376 -1742.9079 31.537365 31.537365 31.537365 - 16200 0.20329394 6.8555641 -1742.9235 31.537365 31.537365 31.537365 - 16400 0.20318777 6.673354 -1742.9405 31.537365 31.537365 31.537365 - 16600 0.20290989 6.4951258 -1742.9576 31.537365 31.537365 31.537365 - 16800 0.20254493 6.3304266 -1742.9738 31.537365 31.537365 31.537365 - 17000 0.20217197 6.1843778 -1742.9884 31.537365 31.537365 31.537365 - 17200 0.20185124 6.0578536 -1743.0013 31.537365 31.537365 31.537365 - 17400 0.20161576 5.94845 -1743.0124 31.537365 31.537365 31.537365 - 17600 0.20146835 5.8519278 -1743.0222 31.537365 31.537365 31.537365 - 17800 0.20138485 5.7637939 -1743.0311 31.537365 31.537365 31.537365 - ATC: computing bond matrix ...........done - ATC: computing bond matrix ...........done - 18000 0.20132247 5.6807023 -1743.0393 31.537365 31.537365 31.537365 - 18200 0.20123183 5.6014137 -1743.047 31.537365 31.537365 31.537365 - 18400 0.20106914 5.5271637 -1743.0542 31.537365 31.537365 31.537365 - 18600 0.20080571 5.4614233 -1743.0607 31.537365 31.537365 31.537365 - 18800 0.20043268 5.4091822 -1743.0661 31.537365 31.537365 31.537365 - 19000 0.19996085 5.3759725 -1743.0697 31.537365 31.537365 31.537365 - 19200 0.1994168 5.3668762 -1743.0712 31.537365 31.537365 31.537365 - 19400 0.198837 5.3857152 -1743.0701 31.537365 31.537365 31.537365 - 19600 0.19826151 5.434538 -1743.0662 31.537365 31.537365 31.537365 - 19800 0.19772836 5.5134332 -1743.0595 31.537365 31.537365 31.537365 - ATC: computing bond matrix ...........done - ATC: computing bond matrix ...........done - 20000 0.19726939 5.6206257 -1743.0501 31.537365 31.537365 31.537365 -Loop time of 57.1651 on 4 procs for 10000 steps with 864 atoms - -Pair time (%) = 13.9005 (24.3164) -Neigh time (%) = 0.057418 (0.100442) -Comm time (%) = 3.53054 (6.17604) -Outpt time (%) = 0.0499184 (0.0873231) -Other time (%) = 39.6267 (69.3198) - -Nlocal: 216 ave 231 max 208 min -Histogram: 1 1 1 0 0 0 0 0 0 1 -Nghost: 3107 ave 3115 max 3092 min -Histogram: 1 0 0 0 0 0 0 1 1 1 -Neighs: 39744 ave 42595 max 38315 min -Histogram: 1 2 0 0 0 0 0 0 0 1 -FullNghs: 79488 ave 85008 max 76544 min -Histogram: 1 1 1 0 0 0 0 0 0 1 - -Total # of neighbors = 317952 -Ave neighs/atom = 368 -Neighbor list builds = 5 -Dangerous builds = 0 - unfix NVT - variable Ti equal ${Tf} - variable Ti equal 0.20010000000000000009 -next i -jump in.ftcb_constV loop_i diff --git a/examples/PACKAGES/atc/cauchy_born/ftcb_constV_setup.init b/examples/PACKAGES/atc/cauchy_born/ftcb_constV_setup.init deleted file mode 100644 index c8ab629267a..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/ftcb_constV_setup.init +++ /dev/null @@ -1,1751 +0,0 @@ -LAMMPS data file from restart file: timestep = 0, procs = 1 - -864 atoms - -1 atom types - -0.0000000000000000e+00 3.1537364922000002e+01 xlo xhi -0.0000000000000000e+00 3.1537364922000002e+01 ylo yhi -0.0000000000000000e+00 3.1537364922000002e+01 zlo zhi - -Masses - -1 39.95 - -Pair Coeffs - -1 0.238 3.405 - -Atoms - -1 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0 0 0 -2 1 2.6281137435000002e+00 2.6281137435000002e+00 0.0000000000000000e+00 0 0 0 -3 1 2.6281137435000002e+00 0.0000000000000000e+00 2.6281137435000002e+00 0 0 0 -4 1 0.0000000000000000e+00 2.6281137435000002e+00 2.6281137435000002e+00 0 0 0 -5 1 5.2562274870000003e+00 0.0000000000000000e+00 0.0000000000000000e+00 0 0 0 -6 1 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0.0000000000000000e+00 -859 0.0000000000000000e+00 -0.0000000000000000e+00 0.0000000000000000e+00 -860 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -861 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -862 -0.0000000000000000e+00 -0.0000000000000000e+00 0.0000000000000000e+00 -863 0.0000000000000000e+00 -0.0000000000000000e+00 0.0000000000000000e+00 -864 0.0000000000000000e+00 -0.0000000000000000e+00 -0.0000000000000000e+00 diff --git a/examples/PACKAGES/atc/cauchy_born/in.cb_biaxial b/examples/PACKAGES/atc/cauchy_born/in.cb_biaxial deleted file mode 100644 index 639706b14de..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/in.cb_biaxial +++ /dev/null @@ -1,54 +0,0 @@ -# This test compares Hardy and Cauchy-Born metrics of energy density and stress -# for an Ar system subjected to biaxial deformation equivalent to shearing. -echo both -units real -atom_style atomic -variable lattice_constant equal 5.256227487 -variable c equal 6 -variable L equal $c*${lattice_constant} -variable d equal 0.005 -variable s equal 1.005 -variable is equal 1.0/$s -variable V0 equal $L*$L*3*${lattice_constant} -# create system -lattice fcc ${lattice_constant} origin 0.25 0.25 0.25 -region box block 0 $c 0 $c 0 3 -boundary p p p -create_box 1 box -create_atoms 1 box -mass 1 39.95 -group all region box -pair_style lj/cut 13.5 -pair_coeff 1 1 0.238 3.405 -# ID group atc PhysicsType ParameterFile -fix AtC all atc field Ar_CauchyBorn.mat -fix_modify AtC mesh create $c $c 1 box p p p -fix_modify AtC fields none -fix_modify AtC fields add displacement -fix_modify AtC fields add internal_energy stress cauchy_born_energy cauchy_born_stress -fix_modify AtC gradients add displacement -fix_modify AtC set reference_potential_energy 0. -#fix_modify AtC fields add elastic_deformation_gradient -fix_modify AtC output cb_biaxialFE 1 full_text tensor_components -log cb_biaxial.log -thermo 100 -variable gamma1 equal 0.0 -variable gamma2 equal 0.0 -variable dv equal 1.0 -variable step equal 0 -thermo_style custom step v_step pxx pyy pzz pxy pxz pyz v_gamma1 pe v_dv -timestep 0.0 -min_modify line quadratic -timestep 0.0 -variable i loop 4 -label loop_i - print ">>> step $i ${gamma1} ${gamma2}" - minimize 1.e-20 1.e-20 1000 1000 - run 1 - variable step equal ${step}+1 - change_box all x scale $s y scale ${is} remap - variable gamma1 equal lx/$L-1.0 - variable gamma2 equal ly/$L-1.0 - variable dv equal vol/${V0} -next i -jump in.cb_biaxial loop_i diff --git a/examples/PACKAGES/atc/cauchy_born/in.cb_shear b/examples/PACKAGES/atc/cauchy_born/in.cb_shear deleted file mode 100644 index 0e7bdb25134..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/in.cb_shear +++ /dev/null @@ -1,55 +0,0 @@ -# This test compares Hardy and Cauchy-Born metrics of energy density and stress -# for an Ar system subjected to shear deformation. -# -# NOTE possible problems with large shear and handling a non-ortho box -echo both -units metal -atom_style atomic -variable lattice_constant equal 4.08 -variable c equal 6 # minimum size -variable Ly equal $c*${lattice_constant} -variable d equal 0.005 -variable V0 equal ($c*${lattice_constant})^3 -# create system -lattice fcc ${lattice_constant} origin 0.25 0.25 0.25 -# NOTE rect box + lagrangian is necessary to fool ATC's mesh -region rectbox block 0 $c 0 $c 0 3 -region box prism 0 $c 0 $c 0 3 0 0 0 -boundary p p p -create_box 1 box -create_atoms 1 region box -mass 1 196.97 -group all region box -pair_style lj/smooth/linear 5.456108274435118 -pair_coeff * * 0.7242785984051078 2.598146797350056 -neighbor 1.0 bin -#neigh_modify delay 1000000 -log cb_shear.log -thermo 100 -variable gamma equal 0.0 -variable step equal 0 -thermo_style custom step v_step pxx pyy pzz pxy pxz pyz v_gamma pe xy xz yz -timestep 1.0 -fix AtC all atc field Au_CauchyBorn.mat -fix_modify AtC mesh create $c $c 1 rectbox p p p -fix_modify AtC fields add mass_density internal_energy stress -fix_modify AtC fields add displacement -fix_modify AtC fields add cauchy_born_energy cauchy_born_stress -fix_modify AtC gradients add displacement -fix_modify AtC set reference_potential_energy 0. -#fix_modify AtC fields add elastic_deformation_gradient -fix_modify AtC output cb_shearFE 1 text binary tensor_components -min_modify line quadratic -variable dgamma equal $d/${Ly} -print "depsilon_12: ${dgamma}" -timestep 0.0 -variable i loop 4 -label loop_i - print ">>> step $i" - minimize 1.e-20 1.e-20 1000 1000 - run 1 - variable step equal ${step}+1 - change_box all xy delta $d remap - variable gamma equal $i*${dgamma} -next i -jump in.cb_shear loop_i diff --git a/examples/PACKAGES/atc/cauchy_born/in.cb_unistrain b/examples/PACKAGES/atc/cauchy_born/in.cb_unistrain deleted file mode 100644 index 8f11dd2369d..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/in.cb_unistrain +++ /dev/null @@ -1,46 +0,0 @@ -# This test compares Hardy and Cauchy-Born metrics of energy density and stress -# for an Ar system subjected to uniaxial strain deformation. -echo both -units real -atom_style atomic -# create domain -lattice fcc 5.256227487 origin 0.25 0.25 0.25 -region BOX block -8 8 -2 2 -2 2 -boundary f p p -create_box 1 BOX -# create atoms -region MD block -7 7 -2 2 -2 2 -create_atoms 1 region MD -mass 1 39.95 -# specify interal/ghost atoms -region FREE block -6 6 -2 2 -2 2 -group internal region FREE -# specify inter-atomic potential -pair_style lj/cut 13.5 -pair_coeff 1 1 0.238 3.405 -# specify neighbor/re-neighboring parameters -neighbor 0.3 bin -neigh_modify every 10 delay 0 check no -# setup thermal output -thermo 10 -thermo_style custom step pe ke press lx ly lz -# ID group atc PhysicsType ParameterFile -fix AtC internal atc field Ar_CauchyBorn.mat -fix_modify AtC mesh create 8 1 1 BOX f p p -fix_modify AtC fields none -fix_modify AtC fields add displacement -fix_modify AtC fields add internal_energy stress cauchy_born_energy cauchy_born_stress -fix_modify AtC gradients add displacement -fix_modify AtC fields add elastic_deformation_gradient -timestep 0.0 -fix_modify AtC output cb_unistrainFE 1 text tensor_components binary -log cb_unistrain.log -variable step equal 0 -thermo_style custom step v_step pe ke press lx ly lz -run 1 -variable step equal ${step}+1 -displace_atoms all ramp x -0.1 0.1 x -100 100 -run 1 -variable step equal ${step}+1 -displace_atoms all ramp x -0.1 0.1 x -100 100 -run 1 diff --git a/examples/PACKAGES/atc/cauchy_born/in.cb_unistrain_eam b/examples/PACKAGES/atc/cauchy_born/in.cb_unistrain_eam deleted file mode 100644 index 102be6cdad9..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/in.cb_unistrain_eam +++ /dev/null @@ -1,51 +0,0 @@ -# This test compares Hardy and Cauchy-Born metrics of energy density and stress -# for an EAM system subjected to uniaxial strain deformation. -# NOTE currently the convergence is distinctly exponential, the LJ version is quadratic -echo both -units metal -atom_style atomic -# create domain -#lattice fcc 3.615 origin 0.25 0.25 0.25 -lattice fcc 3.615 origin 0.01 0.01 0.01 -region BOX block -8 8 -2 2 -2 2 -boundary f p p -create_box 1 BOX -# create atoms -region MD block -7 7 -2 2 -2 2 -create_atoms 1 region MD -mass 1 63.55 -# specify interal/ghost atoms -region FREE block -6 6 -2 2 -2 2 -group internal region FREE -# specify inter-atomic potential -pair_style eam -pair_coeff * * ../../../../potentials/Cu_u3.eam -# specify neighbor/re-neighboring parameters -neighbor 0.3 bin -neigh_modify every 10 delay 0 check no -# setup thermal output -thermo 10 -thermo_style custom step pe ke press lx ly lz -# ID group atc PhysicsType ParameterFile -fix AtC internal atc field Cu_CauchyBorn.mat -fix_modify AtC mesh create 8 1 1 BOX f p p -#fix_modify AtC kernel quartic_cylinder 10.0 -fix_modify AtC fields none -fix_modify AtC fields add displacement -fix_modify AtC fields add internal_energy stress -fix_modify AtC fields add cauchy_born_energy -fix_modify AtC fields add cauchy_born_stress -fix_modify AtC gradients add displacement -#fix_modify AtC fields add elastic_deformation_gradient -timestep 0.0 -fix_modify AtC output cb_unistrain_eamFE 1 text tensor_components binary -log cb_unistrain_eam.log -variable step equal 0 -thermo_style custom step v_step pe ke press lx ly lz -run 1 -variable step equal ${step}+1 -displace_atoms all ramp x -0.1 0.1 x -100 100 -run 1 -variable step equal ${step}+1 -displace_atoms all ramp x -0.1 0.1 x -100 100 -run 1 diff --git a/examples/PACKAGES/atc/cauchy_born/in.cb_unistrain_eam_linear b/examples/PACKAGES/atc/cauchy_born/in.cb_unistrain_eam_linear deleted file mode 100644 index cebc1b9e506..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/in.cb_unistrain_eam_linear +++ /dev/null @@ -1,51 +0,0 @@ -# This test compares Hardy and Cauchy-Born metrics of energy density and stress -# for an Ar system subjected to uniaxial strain deformation. -echo both -units real -atom_style atomic -# create domain -lattice fcc 4.08 origin 0.25 0.25 0.25 -region BOX block -8 8 -2 2 -2 2 -boundary f p p -create_box 1 BOX -# create atoms -region MD block -7 7 -2 2 -2 2 -create_atoms 1 region MD -pair_style eam -pair_coeff * * Au_u3.eam -mass * 196.97 -# specify interal/ghost atoms -region FREE block -6 6 -2 2 -2 2 -group internal region FREE -# specify inter-atomic potential -# specify neighbor/re-neighboring parameters -neighbor 0.3 bin -neigh_modify every 10 delay 0 check no -# setup thermal output -thermo 10 -thermo_style custom step pe ke press lx ly lz -# ID group atc PhysicsType ParameterFile -fix PP1 internal atc field Au_eam_linear.mat -fix_modify PP1 mesh create 8 1 1 BOX f p p -fix_modify PP1 fields add displacement -fix_modify PP1 fields add internal_energy stress cauchy_born_energy cauchy_born_stress -fix_modify PP1 gradients add displacement -fix_modify PP1 set reference_potential_energy 0 # correct cb and messes pe -# ID group atc PhysicsType ParameterFile -fix PP2 internal atc field Au_eam.mat -fix_modify PP2 mesh create 8 1 1 BOX f p p -fix_modify PP2 fields add cauchy_born_energy cauchy_born_stress internal_energy -fix_modify PP2 set reference_potential_energy -timestep 0.0 -fix_modify PP1 output cb_unistrain_eam_linearFE 1 text tensor_components binary -fix_modify PP2 output cb_unistrain_eam_refFE 1 text tensor_components -log cb_unistrain_eam_linear.log -variable step equal 0 -thermo_style custom step v_step pe ke press lx ly lz -run 1 -variable step equal ${step}+1 -displace_atoms all ramp x -0.1 0.1 x -100 100 -run 1 -variable step equal ${step}+1 -displace_atoms all ramp x -0.1 0.1 x -100 100 -run 1 diff --git a/examples/PACKAGES/atc/cauchy_born/in.cb_unistrain_linear b/examples/PACKAGES/atc/cauchy_born/in.cb_unistrain_linear deleted file mode 100644 index 0ed6532eb24..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/in.cb_unistrain_linear +++ /dev/null @@ -1,54 +0,0 @@ -# This test compares Hardy and Cauchy-Born metrics of energy density and stress -# for an Ar system subjected to uniaxial strain deformation. -echo both -units real -atom_style atomic -# create domain -lattice fcc 4.08 origin 0.25 0.25 0.25 -region BOX block -8 8 -2 2 -2 2 -boundary f p p -create_box 1 BOX -# create atoms -region MD block -7 7 -2 2 -2 2 -create_atoms 1 region MD -#pair_style eam -#pair_coeff * * Au_u3.eam -#pair_style lj/cut/smooth 5.456108274435118 -pair_style lj/smooth/linear 5.456108274435118 -pair_coeff * * 0.7242785984051078 2.598146797350056 -mass * 196.97 -# specify interal/ghost atoms -region FREE block -6 6 -2 2 -2 2 -group internal region FREE -# specify inter-atomic potential -# specify neighbor/re-neighboring parameters -neighbor 0.3 bin -neigh_modify every 10 delay 0 check no -# setup thermal output -thermo 10 -thermo_style custom step pe ke press lx ly lz -# ID group atc PhysicsType ParameterFile -fix PP1 internal atc field Au_CauchyBorn_linear.mat -fix_modify PP1 mesh create 8 1 1 BOX f p p -fix_modify PP1 fields add displacement -fix_modify PP1 fields add internal_energy stress cauchy_born_energy cauchy_born_stress -fix_modify PP1 gradients add displacement -fix_modify PP1 set reference_potential_energy 0 # correct cb and messes pe -# ID group atc PhysicsType ParameterFile -fix PP2 internal atc field Au_CauchyBorn.mat -fix_modify PP2 mesh create 8 1 1 BOX f p p -fix_modify PP2 fields add cauchy_born_energy cauchy_born_stress internal_energy -fix_modify PP2 set reference_potential_energy -timestep 0.0 -fix_modify PP1 output cb_unistrain_linearFE 1 text tensor_components binary -fix_modify PP2 output cb_unistrain_refFE 1 text tensor_components -log cb_unistrain_linear.log -variable step equal 0 -thermo_style custom step v_step pe ke press lx ly lz -run 1 -variable step equal ${step}+1 -displace_atoms all ramp x -0.1 0.1 x -100 100 -run 1 -variable step equal ${step}+1 -displace_atoms all ramp x -0.1 0.1 x -100 100 -run 1 diff --git a/examples/PACKAGES/atc/cauchy_born/in.cb_volumetric b/examples/PACKAGES/atc/cauchy_born/in.cb_volumetric deleted file mode 100644 index 6bbc9cc5892..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/in.cb_volumetric +++ /dev/null @@ -1,49 +0,0 @@ -# This test compares Hardy and Cauchy-Born metrics of energy density and stress -# for an Ar system subjected to volumetric stretching. -echo both -units real -atom_style atomic -variable lattice_constant equal 5.256227487 -variable c equal 6 -variable L equal $c*${lattice_constant} -#variable d equal 0.01 -variable d equal 0.005 -variable s equal 1.005 -variable V0 equal ($c*${lattice_constant})^3 -# create system -lattice fcc ${lattice_constant} origin 0.25 0.25 0.25 -region box block 0 $c 0 $c 0 $c -boundary p p p -create_box 1 box -create_atoms 1 box -mass 1 39.95 -group all region box -pair_style lj/cut 13.5 -pair_coeff 1 1 0.238 3.405 -# ID group atc PhysicsType ParameterFile -fix AtC all atc field Ar_CauchyBorn.mat -fix_modify AtC mesh create $c $c $c box p p p -fix_modify AtC fields none -fix_modify AtC fields add displacement -fix_modify AtC fields add internal_energy stress cauchy_born_energy cauchy_born_stress -fix_modify AtC gradients add displacement -fix_modify AtC set reference_potential_energy 0. -fix_modify AtC output cb_volumetricFE 1 full_text tensor_components -log cb_volumetric.log -thermo 100 -variable gamma equal 0.0 -variable step equal 0 -thermo_style custom step v_step pxx pyy pzz pxy pxz pyz v_gamma pe -timestep 0.0 -min_modify line quadratic -timestep 0.0 -variable i loop 4 -label loop_i - print ">>> step $i" - minimize 1.e-20 1.e-20 1000 1000 - run 1 - variable step equal ${step}+1 - change_box all x scale $s y scale $s z scale $s remap - variable gamma equal lx/$L-1.0 -next i -jump in.cb_volumetric loop_i diff --git a/examples/PACKAGES/atc/cauchy_born/in.flying_cube b/examples/PACKAGES/atc/cauchy_born/in.flying_cube deleted file mode 100644 index 9b81fcf6a0b..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/in.flying_cube +++ /dev/null @@ -1,61 +0,0 @@ -# This test evaluates Hardy fields for a small block of LJ material -# that's undergoing translation in the x-direction through the -# periodic boundary. -echo both -log log.flying_cube -units real -atom_style atomic -variable lattice_constant equal 5.256227487 -variable c equal 6 -variable L equal (${lattice_constant}*$c) -variable V equal $L*$L*$L -print "Volume : $V" -variable s equal 10 -variable dt equal 0.1 -variable v equal 0.1 -variable m equal 39.95 -# create system -lattice fcc ${lattice_constant} origin 0.01 0.01 0.01 -region box block 0 $c 0 $c 0 $c -boundary p p p -# boundary p s s -create_box 1 box -create_atoms 1 region box -mass 1 $m -group all region box -pair_style lj/cut 13.5 -pair_coeff 1 1 0.238 3.405 -# define region -neighbor 1.0 bin -neigh_modify delay 0 every 200 check no -# neigh_modify delay 0 every $n -reset_timestep 0 -thermo $s -compute_modify thermo_temp extra/dof 0 -thermo_style custom step temp pxx pyy pzz etotal lx ly lz -timestep ${dt} -min_modify line quadratic -minimize 0. 0. 1000 1000 -reset_timestep 0 -variable xLO equal xlo -variable xHI equal xhi -variable yLO equal ylo -variable yHI equal yhi -variable zLO equal zlo -variable zHI equal zhi -# region BOX block ${xLO} ${xHI} ${yLO} ${yHI} ${zLO} ${zHI} units box -region BOX block ${xLO} ${xHI} -0.5 31.7 -0.5 31.7 units box -fix ATC all atc field -fix_modify ATC mesh create 1 1 1 box p p p -fix_modify ATC fields add stress velocity displacement -fix_modify ATC fields add temperature kinetic_temperature -fix_modify ATC fields add internal_energy energy -fix_modify ATC output flying_cubeFE $s text binary tensor_components -# fix_modify ATC atomic_output flying_cubeMD $m text binary tensor_components -dump dumpfc all atom $s flying_cube.dmp -velocity all set $v 0.0 0.0 units box -fix NVE all nve -run 3500 -variable c equal 48.88821291*48.88821291/(3.*0.0019872067) -variable T equal $m*$v*$v*$c -print "kinetic temperature: $T" diff --git a/examples/PACKAGES/atc/cauchy_born/in.ftcb_constV b/examples/PACKAGES/atc/cauchy_born/in.ftcb_constV deleted file mode 100644 index 2b54a507394..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/in.ftcb_constV +++ /dev/null @@ -1,74 +0,0 @@ -# This test compares Hardy and Cauchy-Born metrics of energy density and stress -# for an Ar system undergoing dynamics at a finite temperature. -echo both -log ftcb_constV.log -units real -atom_style atomic -variable lattice_constant equal 5.256227487 -variable c equal 6 -variable L equal (${lattice_constant}*$c) -variable V equal $L*$L*$L -print "Volume : $V" -variable Ti equal 0.0001 -variable dT equal 0.2 -variable n equal 10000 -variable m equal 200 -variable dt equal 0.1 -# create system -lattice fcc ${lattice_constant} -region box block 0 $c 0 $c 0 $c -boundary p p p -pair_style lj/cut 13.5 -read_data ftcb_constV_setup.init -mass 1 39.95 -pair_coeff 1 1 0.238 3.405 -# define region -neighbor 1.0 bin -neigh_modify delay 0 every 2000 check no -reset_timestep 0 -thermo $m -compute_modify thermo_temp extra/dof 0 -variable nrepeat equal $n/$m -variable sxx equal -pxx -variable intenergy equal etotal -fix TDAVE all ave/time $m ${nrepeat} $n c_thermo_temp v_sxx v_intenergy ave one file ftcb_constV.profile -thermo_style custom step temp press etotal lx ly lz -timestep ${dt} -# filtered -fix ATCFILT all atc field Ar_CauchyBorn.mat -#fix_modify ATCFILT reset_atomic_reference_positions ftcb_constV_setup.data -fix_modify ATCFILT mesh create 1 1 1 box p p p -fix_modify ATCFILT fields none -fix_modify ATCFILT fields add internal_energy stress cauchy_born_energy cauchy_born_stress -fix_modify ATCFILT fields add temperature displacement -fix_modify ATCFILT gradients add displacement -fix_modify ATCFILT output ftcb_constV_filteredFE $n text binary tensor_components -fix_modify ATCFILT sample_frequency $m -variable scale equal $n*${dt} -fix_modify ATCFILT filter scale ${scale} -fix_modify ATCFILT filter on -fix_modify ATCFILT filter type step -# not filtered -fix ATC all atc field Ar_CauchyBorn.mat -#fix_modify ATC reset_atomic_reference_positions ftcb_constV_setup.data -fix_modify ATC mesh create 1 1 1 box p p p -fix_modify ATC fields none -fix_modify ATC fields add internal_energy stress cauchy_born_energy cauchy_born_stress -fix_modify ATC fields add temperature displacement -fix_modify ATC gradients add displacement -fix_modify ATC output ftcb_constVFE $m text binary tensor_components -velocity all create ${Ti} 102486 mom yes rot yes dist gaussian -# step iu T,V space -variable i loop 1 -label loop_i - print ">>> step $i, T: ${Ti}, V: $V" - variable Tf equal ${Ti}+${dT} - fix NVT all nvt temp ${Ti} ${Tf} 20 drag 0.5 tchain 1 - run $n - unfix NVT - fix NVT all nvt temp ${Tf} ${Tf} 20 drag 0.5 tchain 1 - run $n - unfix NVT - variable Ti equal ${Tf} -next i -jump in.ftcb_constV loop_i diff --git a/examples/PACKAGES/atc/cauchy_born/in.read_xref b/examples/PACKAGES/atc/cauchy_born/in.read_xref deleted file mode 100644 index 5f4adbc1c14..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/in.read_xref +++ /dev/null @@ -1,37 +0,0 @@ -# This is a test for reading an atomic reference configuration -echo both -units real -atom_style atomic -variable lattice_constant equal 5.256227487 -variable c equal 4 -variable L equal (${lattice_constant}*$c) -# create system -lattice fcc ${lattice_constant} -region box block 0 $c 0 $c 0 $c -boundary p p p -# the stretched configuration of the atoms -read_data read_xref_1.init -mass 1 39.95 -pair_style lj/cut 13.5 -pair_coeff 1 1 0.238 3.405 -# define region -neighbor 1.0 bin -neigh_modify delay 1000000 -thermo 1 -thermo_style custom step vol etotal -timestep 0 -fix ATC all atc field Ar_CauchyBorn.mat -# the original configuration of the atoms -fix_modify ATC reset_atomic_reference_positions read_xref_0.data -# "box" is the original box -fix_modify ATC mesh create 1 1 1 box f f f -fix_modify ATC fields none -fix_modify ATC fields add mass_density -fix_modify ATC output read_xrefFE 1 text -fix_modify ATC output index step -variable u1 atom x-f_ATC[1] -variable u2 atom y-f_ATC[2] -variable u3 atom z-f_ATC[3] -variable rho atom mass*f_ATC[4] -dump CONFIG all custom 1 read_xref.dmp id type x y z v_u1 v_u2 v_u3 v_rho -run 1 diff --git a/examples/PACKAGES/atc/cauchy_born/read_xref.screen b/examples/PACKAGES/atc/cauchy_born/read_xref.screen deleted file mode 100644 index 81cdbd17798..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/read_xref.screen +++ /dev/null @@ -1,84 +0,0 @@ -LAMMPS (30 Aug 2013) -units real -atom_style atomic -variable lattice_constant equal 5.256227487 -variable c equal 4 -variable L equal (${lattice_constant}*$c) -variable L equal (5.2562274870000003091*$c) -variable L equal (5.2562274870000003091*4) -# create system -lattice fcc ${lattice_constant} -lattice fcc 5.2562274870000003091 -Lattice spacing in x,y,z = 5.25623 5.25623 5.25623 -region box block 0 $c 0 $c 0 $c -region box block 0 4 0 $c 0 $c -region box block 0 4 0 4 0 $c -region box block 0 4 0 4 0 4 -boundary p p p -# the stretched configuration of the atoms -read_data read_xref_1.init -Reading data file ... - orthogonal box = (-1.05125 -1.05125 -1.05125) to (22.0762 22.0762 22.0762) - 1 by 2 by 2 MPI processor grid - 256 atoms - 256 velocities -mass 1 39.95 -pair_style lj/cut 13.5 -pair_coeff 1 1 0.238 3.405 -# define region -neighbor 1.0 bin -neigh_modify delay 1000000 -thermo 1 -thermo_style custom step vol etotal -timestep 0 -fix ATC all atc field Ar_CauchyBorn.mat -ATC: constructing shape function field estimate with parameter file Ar_CauchyBorn.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 -# the original configuration of the atoms -fix_modify ATC reset_atomic_reference_positions read_xref_0.data -# "box" is the original box -fix_modify ATC mesh create 1 1 1 box f f f - ATC: created uniform mesh with 8 nodes, 8 unique nodes, and 1 elements -fix_modify ATC fields none -fix_modify ATC fields add mass_density -fix_modify ATC output read_xrefFE 1 text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -fix_modify ATC output index step -variable u1 atom x-f_ATC[1] -variable u2 atom y-f_ATC[2] -variable u3 atom z-f_ATC[3] -variable rho atom mass*f_ATC[4] -dump CONFIG all custom 1 read_xref.dmp id type x y z v_u1 v_u2 v_u3 v_rho -run 1 -Setting up run ... - ATC: P0, found 256 atoms in reference file - ATC: P0, read 256 reference positions - ATC: CB stiffness: 7.56717 Einstein freq: 0.355649 -Memory usage per processor = 16.0674 Mbytes -Step Volume TotEng - 0 12370.307 -416.09102 - 1 12370.307 -416.09102 -Loop time of 0.00302124 on 4 procs for 1 steps with 256 atoms - -Pair time (%) = 0.000536978 (17.7734) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000412047 (13.6383) -Outpt time (%) = 0.0019865 (65.7513) -Other time (%) = 8.57115e-05 (2.83696) - -Nlocal: 64 ave 64 max 64 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 1700 ave 1700 max 1700 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 7936 ave 7936 max 7936 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 15872 ave 15872 max 15872 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 63488 -Ave neighs/atom = 248 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/cauchy_born/read_xref_0.data b/examples/PACKAGES/atc/cauchy_born/read_xref_0.data deleted file mode 100644 index a4d1dd74c75..00000000000 --- a/examples/PACKAGES/atc/cauchy_born/read_xref_0.data +++ /dev/null @@ -1,535 +0,0 @@ -LAMMPS data file from restart file: timestep = 0, procs = 1 - -256 atoms - -1 atom types - -0.0000000000000000e+00 2.1024909948000001e+01 xlo xhi -0.0000000000000000e+00 2.1024909948000001e+01 ylo yhi -0.0000000000000000e+00 2.1024909948000001e+01 zlo zhi - -Masses - -1 39.95 - -Pair Coeffs - -1 0.238 3.405 - -Atoms - -1 1 1.3140568717500001e+00 1.3140568717500001e+00 1.3140568717500001e+00 0 0 0 -2 1 3.9421706152500002e+00 3.9421706152500002e+00 1.3140568717500001e+00 0 0 0 -3 1 3.9421706152500002e+00 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- effective_mass constant - inv_effective_mass 1. - end - heat_flux linear - conductivity 1.0 - end - electron_heat_flux linear - conductivity 1.0 - end - electron_phonon_exchange linear - coefficient 1.0 - end - electron_flux linear - mobility 400.0 - diffusivity 1000.0 - end - electron_recombination linear - inv_relaxation_time 0.0 - equilibrium_carrier_density 1.0 - end - electric_field linear - permittivity 0.2 - end -end - -material Vacuum real - electric_field linear - permittivity 1.0 - end -end diff --git a/examples/PACKAGES/atc/drift_diffusion/CNT_ddm.mat b/examples/PACKAGES/atc/drift_diffusion/CNT_ddm.mat deleted file mode 100644 index b84bf3bd67c..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/CNT_ddm.mat +++ /dev/null @@ -1,41 +0,0 @@ -####################################################################### -material Vacuum metal -electric_field linear -permittivity 1.0 # e/V/L scales electric field vs charge -end -electron_density null -end - -####################################################################### -material C metal -#### two temperature #################### -heat_capacity constant -capacity 0.0566081301 # E / L^3 -end -electron_heat_capacity linear -capacity 9.03321225e-08 # E / L^3 -end -heat_flux linear -conductivity 602.21415 # E / t / L / T -end -electron_heat_flux linear -conductivity 0.4413627505355 # E / t / L / T -end -electron_phonon_exchange power_law -coefficient 2.247e-15 # E / t / T 2.247e-15 -exponent 4 -end -#### drift diffusion ##################### -electron_flux linear -mobility 360000.0 # L^2/t/V -diffusivity 14000000.0 # L^2/t -end -electron_recombination linear -inv_relaxation_time 0.0 # 1/t HACK -equilibrium_carrier_density 0.0 # e/L^3 HACK -end -electric_field linear -permittivity 0.06 # e/V/L scales electric field vs charge -end -end -end diff --git a/examples/PACKAGES/atc/drift_diffusion/Cu_cddm.mat b/examples/PACKAGES/atc/drift_diffusion/Cu_cddm.mat deleted file mode 100644 index 7150ad505b1..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/Cu_cddm.mat +++ /dev/null @@ -1,45 +0,0 @@ -#===================================================== -material Vacuum metal -#### two temperature #################### -#### drift diffusion ##################### -electric_field linear -#permittivity 1.0 -permittivity 1.085 # estimate based on speed of light in Cu and Cu's relative permeability of 1 -end -end -#===================================================== -material Cu metal - heat_capacity constant - capacity 0.211977459280654 - end - heat_flux linear - conductivity 67.4479848 - end - electron_heat_capacity linear no_density - #capacity 6.8439866929411762e-05 # value from TTM paper divided by bulk electron density in Cu - capacity 5.8294334393503992e-05 # source 96.8 J m^-3 K^-2 in Lin & Zhigilei 08 (ref 47), converted to AtC units and divided by bulk electron density in Cu, NOTE: should not be multiplied by electron effective mass, only electron number density - end - electron_heat_flux linear - conductivity 441.362750535 - end - electron_phonon_exchange hertel - debeye_temperature 343.5 # source wikipedia - mass_enhancement 0.08 # source Hertel 2002, ref 62 - end - electric_field linear - permittivity 1.085 # estimate based on speed of light in Cu and Cu's relative permeability of 1 - end - effective_mass constant - inv_effective_mass 0.8997 # source: Tolman & Stewart, 1916 - end - electron_drag linear - inv_momentum_relaxation_time 100. # order of magnitude estimate for metals ~ 10^-14 s - end - electron_flux convection - end - end - electron_recombination linear - inv_relaxation_time 0.0 - equilibrium_carrier_density 0.0 - end -end diff --git a/examples/PACKAGES/atc/drift_diffusion/SiGe_ddm_schrodinger.mat b/examples/PACKAGES/atc/drift_diffusion/SiGe_ddm_schrodinger.mat deleted file mode 100644 index dc41b1156fa..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/SiGe_ddm_schrodinger.mat +++ /dev/null @@ -1,86 +0,0 @@ -# barrier -material Si metal -#### two temperature #################### -heat_capacity constant - capacity 0.124578126430817 # E / L^3 -end -electron_heat_capacity constant, no density #power_law -#capacity 3.53391324615404e-11 - capacity 3.53391324615404e-8 # E / L^3 -end -heat_flux linear - conductivity 722.65698 # E / t / L / T -end -electron_heat_flux linear - conductivity 0.0441362750535 # E / t / L / T -end -electron_phonon_exchange linear - coefficient 6.0221415e-09 # E / t / T -end -#### drift diffusion ##################### -electron_flux linear - mobility 360000.0 # L^2/t/V - diffusivity 14000000.0 # L^2/t -end -electron_recombination linear -# inv_relaxation_time 0.0 # 1/t HACK -# equilibrium_carrier_density 1.0 # e/L^3 HACK -end -electric_field linear - permittivity 11.68 # e/V/L scales electric field vs charge -end -effective_mass constant - inv_effective_mass 1.0 # unit-less -end -electron_density fermi_dirac - fermi_energy 0.0 - band_edge 0.5 -# reference_temperature 300.0 # HACK - donor_concentration 0.001 -# donor_ionization_energy 0.1 # relative to band edge HACK -end -end - -# well -material Ge metal -#### two temperature #################### -heat_capacity constant - capacity 0.124578126430817 # E / L^3 -end -electron_heat_capacity constant #power_law -#capacity 3.53391324615404e-11 - capacity 3.53391324615404e-8 # E / L^3 -end -heat_flux linear - conductivity 722.65698 # E / t / L / T -end -electron_heat_flux linear - conductivity 0.0441362750535 # E / t / L / T -end -electron_phonon_exchange linear - coefficient 6.0221415e-09 # E / t / T -end -#### drift diffusion ##################### -electron_flux linear - mobility 360000.0 # L^2/t/V - diffusivity 14000000.0 # L^2/t -end -electron_recombination linear - inv_relaxation_time 0.0 # 1/t HACK - equilibrium_carrier_density 1.0 # e/L^3 HACK -end -electric_field linear - permittivity 11.68 # (SAME AS Si) e/V/L scales electric field vs charge -end -effective_mass constant - inv_effective_mass 1.0 # unit-less (SAME AS Si) -end -electron_density fermi_dirac - fermi_energy 0.0 - band_edge -0.5 -# reference_temperature 0.0 # HACK -# reference_temperature 300.0 # HACK -# donor_concentration 0.001 # HACK -# donor_ionization_energy 0.1 # relative to band edge HACK -end -end diff --git a/examples/PACKAGES/atc/drift_diffusion/SiVacuum_cddm_schrodinger.mat b/examples/PACKAGES/atc/drift_diffusion/SiVacuum_cddm_schrodinger.mat deleted file mode 100644 index 2ba1d53a118..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/SiVacuum_cddm_schrodinger.mat +++ /dev/null @@ -1,64 +0,0 @@ -#===================================================== -material Vacuum metal -#### two temperature #################### -#### drift diffusion ##################### -electric_field linear -permittivity 1.0 -end -end - -#===================================================== -material Si metal -#### two temperature #################### -heat_capacity constant - capacity 0.124578126430817 # E / L^3 -end -electron_heat_capacity constant, no density #power_law -#capacity 3.53391324615404e-11 - capacity 3.53391324615404e-8 # E / L^3 -end -heat_flux linear - conductivity 722.65698 # E / t / L / T -end -electron_heat_flux linear - conductivity 0.0441362750535 # E / t / L / T -end -electron_phonon_exchange linear - coefficient 6.0221415e-09 # E / t / T -end -#### drift diffusion ##################### -electron_flux linear - mobility 360000.0 # L^2/t/V - #diffusivity 14000000.0 # L^2/t - diffusivity 1400.0 # L^2/t - mask_y 1 - mask_z 1 -end -electron_recombination linear -# inv_relaxation_time 0.0 # 1/t HACK -# equilibrium_carrier_density 1.0 # e/L^3 HACK -end -electric_field linear - permittivity 11.68 # e/V/L http://en.wikipedia.org/wiki/Relative_permittivity -end -effective_mass constant - inv_effective_mass 1.0 # unit-less -end -electron_density fermi_dirac - fermi_energy 0.0 # HACK - band_edge -1.0 # -1.0 -# reference_temperature 0.0 # HACK -# donor_concentration 0.001 # HACK -# donor_ionization_energy 0.1 # relative to band edge HACK -end - -### convective functions -electron_drag linear - inv_momentum_relaxation_time 100. -end -electron_flux convection -end - -end - - diff --git a/examples/PACKAGES/atc/drift_diffusion/SiVacuum_ddm_schrodinger.mat b/examples/PACKAGES/atc/drift_diffusion/SiVacuum_ddm_schrodinger.mat deleted file mode 100644 index e564b8e320a..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/SiVacuum_ddm_schrodinger.mat +++ /dev/null @@ -1,52 +0,0 @@ -material Vacuum metal -electric_field linear -permittivity 1.0 -end -end - -material Si metal -#### two temperature #################### -heat_capacity constant - capacity 0.124578126430817 # E / L^3 -end -electron_heat_capacity constant, no density #power_law -#capacity 3.53391324615404e-11 - capacity 3.53391324615404e-8 # E / L^3 -end -heat_flux linear - conductivity 722.65698 # E / t / L / T -end -electron_heat_flux linear - conductivity 0.0441362750535 # E / t / L / T -end -electron_phonon_exchange linear - coefficient 6.0221415e-09 # E / t / T -end -#### drift diffusion ##################### -electron_flux linear - mobility 360000.0 # L^2/t/V - #diffusivity 14000000.0 # L^2/t - diffusivity 1400.0 # L^2/t - mask_y 1 - mask_z 1 -end -electron_recombination linear -# inv_relaxation_time 0.0 # 1/t HACK -# equilibrium_carrier_density 1.0 # e/L^3 HACK -end -electric_field linear - permittivity 11.68 # e/V/L http://en.wikipedia.org/wiki/Relative_permittivity -end -effective_mass constant - inv_effective_mass 1.0 # unit-less -end -electron_density fermi_dirac - fermi_energy 0.0 # HACK - band_edge -1.0 # -1.0 -# reference_temperature 0.0 # HACK -# donor_concentration 0.001 # HACK -# donor_ionization_energy 0.1 # relative to band edge HACK -end -end - - diff --git a/examples/PACKAGES/atc/drift_diffusion/Si_ddm.mat b/examples/PACKAGES/atc/drift_diffusion/Si_ddm.mat deleted file mode 100644 index 3cb461785b3..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/Si_ddm.mat +++ /dev/null @@ -1,35 +0,0 @@ -material Si metal -#### two temperature #################### -heat_capacity constant -capacity 0.124578126430817 # E / L^3 -end -electron_heat_capacity constant, no density #power_law -#capacity 3.53391324615404e-11 -capacity 3.53391324615404e-8 # E / L^3 -end -effective_mass constant -inv_effective_mass 1. -end -heat_flux linear -conductivity 722.65698 # E / t / L / T -end -electron_heat_flux linear -conductivity 0.0441362750535 # E / t / L / T -end -electron_phonon_exchange linear -coefficient 6.0221415e-09 # E / t / T -end -#### drift diffusion ##################### -electron_flux linear -mobility 360000.0 # L^2/t/V -diffusivity 14000000.0 # L^2/t -end -electron_recombination linear -inv_relaxation_time 0.0 # 1/t HACK -equilibrium_carrier_density 1.0 # e/L^3 HACK -end -electric_field linear -permittivity 0.06 # e/V/L scales electric field vs charge -end -#donor_concentration 1.0e-4 # e/L^3 HACK must be consistent w/ n0 ? -end diff --git a/examples/PACKAGES/atc/drift_diffusion/Si_ddm_eq.mat b/examples/PACKAGES/atc/drift_diffusion/Si_ddm_eq.mat deleted file mode 100644 index f9d6da7fedd..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/Si_ddm_eq.mat +++ /dev/null @@ -1,44 +0,0 @@ -material Si metal -#### two temperature #################### -heat_capacity constant - capacity 0.124578126430817 # E / L^3 -end -electron_heat_capacity constant, no density #power_law -#capacity 3.53391324615404e-11 - capacity 3.53391324615404e-8 # E / L^3 -end -heat_flux linear - conductivity 722.65698 # E / t / L / T -end -electron_heat_flux linear - conductivity 0.0441362750535 # E / t / L / T -end -electron_phonon_exchange linear - coefficient 6.0221415e-09 # E / t / T -end -#### drift diffusion ##################### -electron_flux linear - mobility 360000.0 # L^2/t/V - diffusivity 14000000.0 # L^2/t -end -electron_recombination linear - inv_relaxation_time 0.0 # 1/t HACK - equilibrium_carrier_density 1.0 # e/L^3 HACK -end -electric_field linear -#permittivity 0.06 # e/V/L scales electric field vs charge - permittivity 1.0 # e/V/L scales electric field vs charge -end -effective_mass constant - #inv_effective_mass 2308171.85625180610344519705 # rescale by 1/hbar^2 old bug? - inv_effective_mass 1.0 -end -band_edge_potential constant - band_edge 0.0 -end -electron_density exponential - intrinsic_energy 0.0 # 1.0 e/L^3 HACK must be consistent w/ n0 ? - intrinsic_concentration 0.0 # 1.0 e/L^3 HACK must be consistent w/ n0 ? - reference_temperature 300.0 # HACK -end -end diff --git a/examples/PACKAGES/atc/drift_diffusion/Si_ddm_schrodinger.mat b/examples/PACKAGES/atc/drift_diffusion/Si_ddm_schrodinger.mat deleted file mode 100644 index 851ad27acc3..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/Si_ddm_schrodinger.mat +++ /dev/null @@ -1,41 +0,0 @@ -material Si metal -#### two temperature #################### -heat_capacity constant - capacity 0.124578126430817 # E / L^3 -end -electron_heat_capacity constant, no density #power_law -#capacity 3.53391324615404e-11 - capacity 3.53391324615404e-8 # E / L^3 -end -heat_flux linear - conductivity 722.65698 # E / t / L / T -end -electron_heat_flux linear - conductivity 0.0441362750535 # E / t / L / T -end -electron_phonon_exchange linear - coefficient 6.0221415e-09 # E / t / T -end -#### drift diffusion ##################### -electron_flux linear - mobility 360000.0 # L^2/t/V - diffusivity 14000000.0 # L^2/t -end -electron_recombination linear -# inv_relaxation_time 0.0 # 1/t HACK -# equilibrium_carrier_density 1.0 # e/L^3 HACK -end -electric_field linear - permittivity 11.68 # e/V/L http://en.wikipedia.org/wiki/Relative_permittivity -end -effective_mass constant - inv_effective_mass 1.0 # 0.13123421851033382246725208450724 # unit-less -end -electron_density fermi_dirac - fermi_energy 0.5 # HACK - band_edge 0.0 # -1.0 -# reference_temperature 0.0 # HACK - donor_concentration 0.0001 # HACK -# donor_ionization_energy 0.1 # relative to band edge HACK -end -end diff --git a/examples/PACKAGES/atc/drift_diffusion/Si_ddm_thermopower.mat b/examples/PACKAGES/atc/drift_diffusion/Si_ddm_thermopower.mat deleted file mode 100644 index 297f9600729..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/Si_ddm_thermopower.mat +++ /dev/null @@ -1,36 +0,0 @@ -material Si metal -#### drift diffusion ##################### -electron_flux thermopower -mobility 360000.0 # L^2/t/V , diffusivity from Einstein rel. -Seebeck 1.0e-9 # HACK order kB -end -end -electron_recombination linear -inv_relaxation_time 0.0 # 1/t HACK -equilibrium_carrier_density 1.0 # e/L^3 HACK -end -electric_field linear -permittivity 0.06 # e/V/L scales electric field vs charge -end -#donor_concentration 1.0 # e/L^3 HACK must be consistent w/ n0 ? -#### two temperature #################### -heat_capacity constant -capacity 0.124578126430817 # E / L^3 -end -electron_heat_capacity constant, no density #power_law -#capacity 3.53391324615404e-11 -capacity 3.53391324615404e-8 # E / L^3 -end -effective_mass constant -inv_effective_mass 1. -end -heat_flux linear -conductivity 722.65698 # E / t / L / T -end -electron_heat_flux thermopower # links to electron_flux -conductivity 0.0441362750535 # E / t / L / T -end -electron_phonon_exchange linear -coefficient 6.0221415e-09 # E / t / T -end -end diff --git a/examples/PACKAGES/atc/drift_diffusion/convective_pulse.screen b/examples/PACKAGES/atc/drift_diffusion/convective_pulse.screen deleted file mode 100644 index 95cd1c6aea4..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/convective_pulse.screen +++ /dev/null @@ -1,145 +0,0 @@ -LAMMPS (30 Aug 2013) -units metal - -variable V equal 5000.0 -variable n0 equal 0.085 -variable dn equal 2.0*${n0} -variable dn equal 2.0*0.085000000000000006106 -variable dt equal 0.0005 -variable s equal 10 - -timestep ${dt} -timestep 0.00050000000000000001041 - -atom_style atomic -lattice fcc 1.0 -Lattice spacing in x,y,z = 1 1 1 -region simRegion block -50 50 0 1 0 1 -boundary f p p -create_box 1 simRegion -Created orthogonal box = (-50 0 0) to (50 1 1) - 4 by 1 by 1 MPI processor grid -mass 1 1.0 # need to keep this -atom_modify sort 0 1 - -# ID group atc PhysicsType ParameterFile -fix AtC all atc convective_drift_diffusion Cu_cddm.mat -ATC: constructing convective_drift_diffusion coupling with parameter file Cu_cddm.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 2 materials defined from Cu_cddm.mat - ATC: creating convective_drift_diffusion extrinsic model - ATC: 2 materials defined from Cu_cddm.mat - ATC: 2 materials defined from Cu_cddm.mat - ATC: 2 materials defined from Cu_cddm.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 100 1 1 simRegion f p p - ATC: created uniform mesh with 404 nodes, 101 unique nodes, and 100 elements - -fix_modify AtC material all Cu - -fix_modify AtC mesh create_nodeset lbc -50.0 -50.0 -INF INF -INF INF - ATC: created nodeset lbc with 1 nodes -fix_modify AtC mesh create_nodeset rbc 50.0 50.0 -INF INF -INF INF - ATC: created nodeset rbc with 1 nodes - -# fix a temperature -fix_modify AtC initial temperature all 300.0 -#fix_modify AtC initial electron_temperature all 300.0 -fix_modify AtC fix electron_temperature all 300. -#fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5.0 300. 300. -fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 ${dn} ${n0} -fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 0.17000000000000001221 ${n0} -fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 0.17000000000000001221 0.085000000000000006106 -#fix_modify AtC fix electron_density all ${n0} -# isolate system: -# diffusion: dn/dx = 0 -# drift : n = 0 -fix_modify AtC fix electron_density lbc ${n0} -fix_modify AtC fix electron_density lbc 0.085000000000000006106 -fix_modify AtC fix electron_density rbc ${n0} -fix_modify AtC fix electron_density rbc 0.085000000000000006106 -fix_modify AtC fix temperature lbc 300.0 -fix_modify AtC fix temperature rbc 300.0 -fix_modify AtC fix electron_temperature lbc 300.0 -fix_modify AtC fix electron_temperature rbc 300.0 -fix_modify AtC fix electric_potential all 0. -fix_modify AtC extrinsic electron_integration implicit - -# electron velocity -fix_modify AtC initial electron_velocity x all 0. -#fix_modify AtC fix electron_velocity x all 0. -fix_modify AtC initial electron_velocity y all 0. -fix_modify AtC fix electron_velocity y all 0 -fix_modify AtC initial electron_velocity z all 0. -fix_modify AtC fix electron_velocity z all 0. - -# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] -thermo_modify format 1 %5i format 2 %7.2g -fix_modify AtC output convective_pulseFE $s text binary -fix_modify AtC output convective_pulseFE 10 text binary - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -thermo $s -thermo 10 -#run 100 - -# free electric field and allow shielding -fix_modify AtC unfix electric_potential all -fix_modify AtC fix electric_potential lbc -$V -fix_modify AtC fix electric_potential lbc -5000 -fix_modify AtC fix electric_potential rbc 0 -fix_modify AtC source electric_potential all ${n0} -fix_modify AtC source electric_potential all 0.085000000000000006106 -fix_modify AtC extrinsic electron_integration implicit 10 -run 100 -Setting up run ... - ATC: WARNING: material: [vacuum] cannot find heat_flux - ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: all initial conditions for electric_potential have not been defined and the undefined are assumed zero - ATC: WARNING: material: [vacuum] cannot find electron_phonon_exchange - ATC: WARNING: physics model: [convection drift-diffusion], material: [vacuum] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: material: [vacuum] cannot find electron_flux - ATC: WARNING: physics model: [convection drift-diffusion], material: [vacuum] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: material: [cu] cannot find electron_recombination - ATC: WARNING: physics model: [convection drift-diffusion], material: [cu] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: material: [vacuum] cannot find electron_drag_coefficient - ATC: WARNING: physics model: [convection drift-diffusion], material: [vacuum] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: material: [vacuum] cannot find electron_drag_power - ATC: WARNING: physics model: [convection drift-diffusion], material: [vacuum] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 0.432198 Mbytes -Step CPU AtC[1] AtC[2] AtC[3] AtC[4] AtC[5] - 0 0 0.65909742 300 0.0054411845 300 10.091586 - 10 3 0.65909742 300 0.0054411845 300 10.091586 - 20 6 0.65909742 300 0.0054411845 300 10.091586 - 30 9.1 0.65909742 300 0.0054411845 300 10.091586 - 40 12 0.65909742 300 0.0054411845 300 10.091586 - 50 15 0.65909742 300 0.0054411845 300 10.091586 - 60 18 0.65909742 300 0.0054411845 300 10.091586 - 70 21 0.65909742 300 0.0054411845 300 10.091586 - 80 24 0.65909742 300 0.0054411845 300 10.091586 - 90 27 0.65909742 300 0.0054411845 300 10.091586 - 100 30 0.65909742 300 0.0054411845 300 10.091586 -Loop time of 30.1761 on 4 procs for 100 steps with 0 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000257969 (0.000854878) -Outpt time (%) = 0.104831 (0.347397) -Other time (%) = 30.071 (99.6517) - -Nlocal: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/drift_diffusion/ddm_schrodinger.screen b/examples/PACKAGES/atc/drift_diffusion/ddm_schrodinger.screen deleted file mode 100644 index beb05b2de63..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/ddm_schrodinger.screen +++ /dev/null @@ -1,79 +0,0 @@ -LAMMPS (30 Aug 2013) -units metal - -variable dt equal 0.0000001 -variable s equal 1 -variable L equal 10.0 -variable N equal 40 -variable T equal 30000.0 -variable E equal 0.5 - -timestep ${dt} -timestep 9.9999999999999995475e-08 - -atom_style atomic -lattice fcc 1.0 -Lattice spacing in x,y,z = 1 1 1 -region simRegion block 0 $L 0 1 0 1 -region simRegion block 0 10 0 1 0 1 -boundary f p p -create_box 1 simRegion -Created orthogonal box = (0 0 0) to (10 1 1) - 4 by 1 by 1 MPI processor grid -mass 1 1.0 # need to keep this -atom_modify sort 0 1 - -# ID group atc PhysicsType ParameterFile -fix AtC all atc drift_diffusion-schrodinger Si_ddm_schrodinger.mat -ATC: constructing drift_diffusion-schrodinger coupling with parameter file Si_ddm_schrodinger.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 1 materials defined from Si_ddm_schrodinger.mat - ATC: creating drift_diffusion extrinsic model - ATC: 1 materials defined from Si_ddm_schrodinger.mat - ATC: 1 materials defined from Si_ddm_schrodinger.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create $N 1 1 simRegion f p p -fix_modify AtC mesh create 40 1 1 simRegion f p p - ATC: created uniform mesh with 164 nodes, 41 unique nodes, and 40 elements - -variable a equal $L-0.1 -variable a equal 10-0.1 -variable b equal $L+0.1 -variable b equal 10+0.1 -fix_modify AtC mesh create_nodeset lbc -0.1 0.1 -INF INF -INF INF - ATC: created nodeset lbc with 1 nodes -fix_modify AtC mesh create_nodeset rbc $a $b -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 9.9000000000000003553 $b -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 9.9000000000000003553 10.099999999999999645 -INF INF -INF INF - ATC: created nodeset rbc with 1 nodes - -# ics/bcs : density consistent with wave function -fix_modify AtC initial temperature all 300.0 -fix_modify AtC fix temperature all 300.0 -fix_modify AtC initial electron_temperature all $T -fix_modify AtC initial electron_temperature all 30000 -fix_modify AtC fix electron_temperature all $T -fix_modify AtC fix electron_temperature all 30000 -fix_modify AtC initial electron_density all 0.0 -#fix_modify AtC fix electron_density lbc 0 -#fix_modify AtC fix electron_density rbc 0 -fix_modify AtC initial electric_potential all 0.0 -fix_modify AtC initial electron_wavefunction all 0.0 -fix_modify AtC fix electron_wavefunction lbc 0 -fix_modify AtC fix electron_wavefunction rbc 0 - -thermo $s -thermo 1 -# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] -thermo_modify format 1 %5i format 2 %7.2g -fix_modify AtC output ddm_schrodingerFE $s text -fix_modify AtC output ddm_schrodingerFE 1 text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -fix_modify AtC extrinsic electron_integration implicit 1 -fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency 1 # 100 -ERROR: Illegal fix_modify command (../fix.cpp:104) diff --git a/examples/PACKAGES/atc/drift_diffusion/finite_well.screen b/examples/PACKAGES/atc/drift_diffusion/finite_well.screen deleted file mode 100644 index 6018ea39002..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/finite_well.screen +++ /dev/null @@ -1,106 +0,0 @@ -LAMMPS (30 Aug 2013) -units metal - -variable E equal 0.1 -variable L equal 10.0 -#variable N equal 100 -variable N equal 80 -variable T equal 1000 -variable n0 equal 0.0001 -variable dn equal 2.0*${n0} -variable dn equal 2.0*0.00010000000000000000479 -variable dt equal 0.0000001 -variable s equal 1 - -timestep ${dt} -timestep 9.9999999999999995475e-08 - -atom_style atomic -lattice fcc 1.0 -Lattice spacing in x,y,z = 1 1 1 -variable a equal 0.5*$L -variable a equal 0.5*10 -region simRegion block -$a $a 0 1 0 1 -region simRegion block -5 $a 0 1 0 1 -region simRegion block -5 5 0 1 0 1 -boundary f p p -create_box 1 simRegion -Created orthogonal box = (-5 0 0) to (5 1 1) - 4 by 1 by 1 MPI processor grid -mass 1 1.0 # need to keep this -atom_modify sort 0 1 - -# ID group atc PhysicsType ParameterFile -fix AtC all atc drift_diffusion-schrodinger SiGe_ddm_schrodinger.mat -ATC: constructing drift_diffusion-schrodinger coupling with parameter file SiGe_ddm_schrodinger.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 2 materials defined from SiGe_ddm_schrodinger.mat - ATC: creating drift_diffusion extrinsic model - ATC: 2 materials defined from SiGe_ddm_schrodinger.mat - ATC: 2 materials defined from SiGe_ddm_schrodinger.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create $N 1 1 simRegion f p p -fix_modify AtC mesh create 80 1 1 simRegion f p p - ATC: created uniform mesh with 324 nodes, 81 unique nodes, and 80 elements -variable a equal 0.2*$L+0.001 -variable a equal 0.2*10+0.001 -fix_modify AtC mesh create_elementset well -$a $a -INF INF -INF INF -fix_modify AtC mesh create_elementset well -2.0009999999999998899 $a -INF INF -INF INF -fix_modify AtC mesh create_elementset well -2.0009999999999998899 2.0009999999999998899 -INF INF -INF INF - ATC: created elementset well with 32 elements -fix_modify AtC mesh create_nodeset well -$a $a -INF INF -INF INF -fix_modify AtC mesh create_nodeset well -2.0009999999999998899 $a -INF INF -INF INF -fix_modify AtC mesh create_nodeset well -2.0009999999999998899 2.0009999999999998899 -INF INF -INF INF - ATC: created nodeset well with 33 nodes -fix_modify AtC material well Ge - -variable b equal $a-0.002 -variable b equal 2.0009999999999998899-0.002 -fix_modify AtC mesh create_nodeset lbc -$a -$b -INF INF -INF INF -fix_modify AtC mesh create_nodeset lbc -2.0009999999999998899 -$b -INF INF -INF INF -fix_modify AtC mesh create_nodeset lbc -2.0009999999999998899 -1.9989999999999998881 -INF INF -INF INF - ATC: created nodeset lbc with 1 nodes -fix_modify AtC mesh create_nodeset rbc $b $a -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 1.9989999999999998881 $a -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 1.9989999999999998881 2.0009999999999998899 -INF INF -INF INF - ATC: created nodeset rbc with 1 nodes - -# ics/bcs -fix_modify AtC initial temperature all 300.0 -fix_modify AtC fix temperature all 300.0 -# -fix_modify AtC initial electron_temperature all $T -fix_modify AtC initial electron_temperature all 1000 -fix_modify AtC fix electron_temperature all $T -fix_modify AtC fix electron_temperature all 1000 -# -fix_modify AtC initial electron_density all 0.0 -#fix_modify AtC fix electron_density all -0.001 -#fix_modify AtC fix electron_density well 0.002 -# -fix_modify AtC initial electric_potential all 0.0 -#fix_modify AtC fix electric_potential lbc 0.5 -#fix_modify AtC fix electric_potential rbc 0.5 -fix_modify AtC fix electric_potential lbc 0.0 -fix_modify AtC fix electric_potential rbc 0.0 -# -fix_modify AtC initial electron_wavefunction all 0.0 -fix_modify AtC fix electron_wavefunction lbc 0.0 -fix_modify AtC fix electron_wavefunction rbc 0.0 - - -thermo $s -thermo 1 -# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] -thermo_modify format 1 %5i format 2 %7.2g -fix_modify AtC output finite_wellFE $s text -fix_modify AtC output finite_wellFE 1 text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -fix_modify AtC extrinsic electron_integration implicit 3 -fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency 3 # 30 -ERROR: Illegal fix_modify command (../fix.cpp:104) diff --git a/examples/PACKAGES/atc/drift_diffusion/in.convective_pulse b/examples/PACKAGES/atc/drift_diffusion/in.convective_pulse deleted file mode 100644 index 16eea4667f8..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/in.convective_pulse +++ /dev/null @@ -1,72 +0,0 @@ -# DESCRIPTION: haynes-schockley -echo both -units metal - -variable V equal 5000.0 -variable n0 equal 0.085 -variable dn equal 2.0*${n0} -variable dt equal 0.0005 -variable s equal 10 - -timestep ${dt} - -atom_style atomic -lattice fcc 1.0 -region simRegion block -50 50 0 1 0 1 -boundary f p p -create_box 1 simRegion -mass 1 1.0 # need to keep this -atom_modify sort 0 1 - -# ID group atc PhysicsType ParameterFile -fix AtC all atc convective_drift_diffusion Cu_cddm.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 100 1 1 simRegion f p p - -fix_modify AtC material all Cu - -fix_modify AtC mesh create_nodeset lbc -50.0 -50.0 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 50.0 50.0 -INF INF -INF INF - -# fix a temperature -fix_modify AtC initial temperature all 300.0 -#fix_modify AtC initial electron_temperature all 300.0 -fix_modify AtC fix electron_temperature all 300. -#fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5.0 300. 300. -fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 ${dn} ${n0} -#fix_modify AtC fix electron_density all ${n0} -# isolate system: -# diffusion: dn/dx = 0 -# drift : n = 0 -fix_modify AtC fix electron_density lbc ${n0} -fix_modify AtC fix electron_density rbc ${n0} -fix_modify AtC fix temperature lbc 300.0 -fix_modify AtC fix temperature rbc 300.0 -fix_modify AtC fix electron_temperature lbc 300.0 -fix_modify AtC fix electron_temperature rbc 300.0 -fix_modify AtC fix electric_potential all 0. -fix_modify AtC extrinsic electron_integration implicit - -# electron velocity -fix_modify AtC initial electron_velocity x all 0. -#fix_modify AtC fix electron_velocity x all 0. -fix_modify AtC initial electron_velocity y all 0. -fix_modify AtC fix electron_velocity y all 0 -fix_modify AtC initial electron_velocity z all 0. -fix_modify AtC fix electron_velocity z all 0. - -# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] -thermo_modify format 1 %5i format 2 %7.2g -fix_modify AtC output convective_pulseFE $s text binary -thermo $s -#run 100 - -# free electric field and allow shielding -fix_modify AtC unfix electric_potential all -fix_modify AtC fix electric_potential lbc -$V -fix_modify AtC fix electric_potential rbc 0 -fix_modify AtC source electric_potential all ${n0} -fix_modify AtC extrinsic electron_integration implicit 10 -run 100 diff --git a/examples/PACKAGES/atc/drift_diffusion/in.ddm_schrodinger b/examples/PACKAGES/atc/drift_diffusion/in.ddm_schrodinger deleted file mode 100644 index b9d5057e483..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/in.ddm_schrodinger +++ /dev/null @@ -1,66 +0,0 @@ -# needs description -# DESCRIPTION: haynes-schockley -# poisson eqn for E-field: epsilon phi,xx = -e (n - p + N_D - N_A) -# w/ E = phi,x - -echo both -units metal - -variable dt equal 0.0000001 -variable s equal 1 -variable L equal 10.0 -variable N equal 40 -variable T equal 30000.0 -variable E equal 0.5 - -timestep ${dt} - -atom_style atomic -lattice fcc 1.0 -region simRegion block 0 $L 0 1 0 1 -boundary f p p -create_box 1 simRegion -mass 1 1.0 # need to keep this -atom_modify sort 0 1 - -# ID group atc PhysicsType ParameterFile -fix AtC all atc drift_diffusion-schrodinger Si_ddm_schrodinger.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create $N 1 1 simRegion f p p - -variable a equal $L-0.1 -variable b equal $L+0.1 -fix_modify AtC mesh create_nodeset lbc -0.1 0.1 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc $a $b -INF INF -INF INF - -# ics/bcs : density consistent with wave function -fix_modify AtC initial temperature all 300.0 -fix_modify AtC fix temperature all 300.0 -fix_modify AtC initial electron_temperature all $T -fix_modify AtC fix electron_temperature all $T -fix_modify AtC initial electron_density all 0.0 -#fix_modify AtC fix electron_density lbc 0 -#fix_modify AtC fix electron_density rbc 0 -fix_modify AtC initial electric_potential all 0.0 -fix_modify AtC initial electron_wavefunction all 0.0 -fix_modify AtC fix electron_wavefunction lbc 0 -fix_modify AtC fix electron_wavefunction rbc 0 - -thermo $s -# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] -thermo_modify format 1 %5i format 2 %7.2g -fix_modify AtC output ddm_schrodingerFE $s text -fix_modify AtC extrinsic electron_integration implicit 1 -fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency 1 # 100 -fix_modify AtC unfix electric_potential all -# ends zero -fix_modify AtC fix electric_potential lbc 0 -fix_modify AtC fix electric_potential rbc 0 -run 1 -# ends from gradient -fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 0 -fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 0 -run 1 - diff --git a/examples/PACKAGES/atc/drift_diffusion/in.finite_well b/examples/PACKAGES/atc/drift_diffusion/in.finite_well deleted file mode 100644 index 7750ad8b596..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/in.finite_well +++ /dev/null @@ -1,75 +0,0 @@ -#needs description -echo both -units metal - -variable E equal 0.1 -variable L equal 10.0 -#variable N equal 100 -variable N equal 80 -variable T equal 1000 -variable n0 equal 0.0001 -variable dn equal 2.0*${n0} -variable dt equal 0.0000001 -variable s equal 1 - -timestep ${dt} - -atom_style atomic -lattice fcc 1.0 -variable a equal 0.5*$L -region simRegion block -$a $a 0 1 0 1 -boundary f p p -create_box 1 simRegion -mass 1 1.0 # need to keep this -atom_modify sort 0 1 - -# ID group atc PhysicsType ParameterFile -fix AtC all atc drift_diffusion-schrodinger SiGe_ddm_schrodinger.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create $N 1 1 simRegion f p p -variable a equal 0.2*$L+0.001 -fix_modify AtC mesh create_elementset well -$a $a -INF INF -INF INF -fix_modify AtC mesh create_nodeset well -$a $a -INF INF -INF INF -fix_modify AtC material well Ge - -variable b equal $a-0.002 -fix_modify AtC mesh create_nodeset lbc -$a -$b -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc $b $a -INF INF -INF INF - -# ics/bcs -fix_modify AtC initial temperature all 300.0 -fix_modify AtC fix temperature all 300.0 -# -fix_modify AtC initial electron_temperature all $T -fix_modify AtC fix electron_temperature all $T -# -fix_modify AtC initial electron_density all 0.0 -#fix_modify AtC fix electron_density all -0.001 -#fix_modify AtC fix electron_density well 0.002 -# -fix_modify AtC initial electric_potential all 0.0 -#fix_modify AtC fix electric_potential lbc 0.5 -#fix_modify AtC fix electric_potential rbc 0.5 -fix_modify AtC fix electric_potential lbc 0.0 -fix_modify AtC fix electric_potential rbc 0.0 -# -fix_modify AtC initial electron_wavefunction all 0.0 -fix_modify AtC fix electron_wavefunction lbc 0.0 -fix_modify AtC fix electron_wavefunction rbc 0.0 - - -thermo $s -# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] -thermo_modify format 1 %5i format 2 %7.2g -fix_modify AtC output finite_wellFE $s text -fix_modify AtC extrinsic electron_integration implicit 3 -fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency 3 # 30 -variable m equal 1*$s -# (A) no field -run $m -# (B) fixed boundary field -fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 1 -fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 1 -run $m diff --git a/examples/PACKAGES/atc/drift_diffusion/in.no_atoms_ddm b/examples/PACKAGES/atc/drift_diffusion/in.no_atoms_ddm deleted file mode 100644 index 38ca8091262..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/in.no_atoms_ddm +++ /dev/null @@ -1,65 +0,0 @@ -# needs description -# DESCRIPTION: haynes-schockley -# continuity eqn: n,t = J,x + (G-R) = D n,xx + mu (n E),x + G - 1/tau (n - n_0) -# w/ J = D n,x + mu n phi,x -# poisson eqn for E-field: epsilon phi,xx = -e (n - p + N_D - N_A) -# w/ E = phi,x -# NOTE: does not conserve electrons even with fixed E field and zero mobility -# if J=0 --> n,x = mu/D n phi,x - -echo both -units metal - -variable E equal 10.0 -variable n0 equal 0.0001 -variable dn equal 2.0*${n0} -variable dt equal 0.0000001 - -timestep ${dt} - -atom_style atomic -lattice fcc 1.0 -region simRegion block -50 50 0 1 0 1 -boundary f p p -create_box 1 simRegion -mass 1 1.0 # need to keep this -atom_modify sort 0 1 - -# ID group atc PhysicsType ParameterFile -fix AtC all atc drift_diffusion Si_ddm.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 100 1 1 simRegion f p p - -fix_modify AtC mesh create_nodeset lbc -50.1 -49.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 49.9 50.1 -INF INF -INF INF - -# fix a temperature -fix_modify AtC initial temperature all 300.0 -fix_modify AtC initial electron_temperature all 300.0 -fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 ${dn} ${n0} -# isolate system: -# diffusion: dn/dx = 0 -# drift : n = 0 -fix_modify AtC fix electron_density lbc ${n0} -fix_modify AtC fix electron_density rbc ${n0} -fix_modify AtC fix electric_potential all linear 0 0 0 $E 0 0 1 -variable perm equal 0.06 -variable nD equal 1.0e-4 -fix_modify AtC source electric_potential all ${nD} - -variable s equal 10 -thermo $s -# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] -thermo_modify format 1 %5i format 2 %7.2g -fix_modify AtC output no_atoms_ddmFE $s text -fix_modify AtC extrinsic electron_integration implicit -run 40 - -# free electric field and allow shielding -fix_modify AtC unfix electric_potential all -fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 1 -fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 1 -fix_modify AtC extrinsic electron_integration implicit 10 -run 40 diff --git a/examples/PACKAGES/atc/drift_diffusion/in.null_material_ddm b/examples/PACKAGES/atc/drift_diffusion/in.null_material_ddm deleted file mode 100644 index db5e7f05865..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/in.null_material_ddm +++ /dev/null @@ -1,79 +0,0 @@ -# needs description -#AtC drift diffusion Coupling -# DESCRIPTION: -# electric potential solved over whole domain -# all others only over the lower half -# temperature is fixed over whole domain - -# NOTE the vacuum can fully masked out by making the material -# have null electron_density in Ar_ddm.mat - -echo both -units metal - -variable s equal 100 -variable T equal 20 -variable n equal 0.000004 -variable tol equal 0.1 -variable W equal 1000 - -atom_style atomic - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region FE block -8 8 -6 6 0 3 -region MD block -7 7 -6 0 0 3 -region FREE block -4 4 -6 0 0 3 - -boundary f f p - -# create atoms -create_box 1 FE -mass 1 39.95 -atom_modify sort 0 1 - -timestep 0.002 -thermo $s - -# ID group atc PhysicsType ParameterFile -fix AtC all atc drift_diffusion Ar_ddm.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 4 4 1 FE f f p - -variable a equal $W+${tol} -fix_modify AtC mesh create_elementset wire -$a $a -INF ${tol} -INF INF -fix_modify AtC mesh create_elementset gap -$a $a -${tol} INF -INF INF -# void is the complement of the wire nodeset -variable a equal $W-${tol} -fix_modify AtC mesh create_nodeset void -$a $a ${tol} INF -INF INF -fix_modify AtC mesh output null_material_ddmMESH binary - -fix_modify AtC control thermal none - -# fix a temperature -fix_modify AtC initial temperature all $T -fix_modify AtC initial electron_temperature all $T -fix_modify AtC initial electron_density all $n -fix_modify AtC initial electric_potential all 0.0 -fix_modify AtC initial temperature void 0.0 -fix_modify AtC initial electron_density void 0.0 -fix_modify AtC initial electric_potential void 0.0 - -# create vacuum -fix_modify AtC material gap Vacuum - -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] -fix_modify AtC output null_material_ddmFE $s full_text binary -fix_modify AtC extrinsic electron_integration implicit - -# -fix_modify AtC mesh create_nodeset lbc -8.1 -7.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 7.9 8.1 -INF INF -INF INF -fix_modify AtC fix electron_temperature lbc $T -fix_modify AtC fix electron_temperature rbc $T -fix_modify AtC fix electron_density lbc $n -fix_modify AtC fix electric_potential lbc 0.0 - -variable m equal $s*10 -run $m - diff --git a/examples/PACKAGES/atc/drift_diffusion/in.poisson1d_noatoms b/examples/PACKAGES/atc/drift_diffusion/in.poisson1d_noatoms deleted file mode 100644 index 7882d5487f7..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/in.poisson1d_noatoms +++ /dev/null @@ -1,41 +0,0 @@ -# needs description -# note the units -units metal -variable nx equal 40 -variable h equal 0.25 -variable L equal $h*${nx} -variable T equal 300 -variable n0 equal 0.000025 -variable V equal 5. -variable E equal -0.0001 -variable s equal 0.0001 -atom_style atomic -timestep 0.0 -boundary f f f -lattice fcc 1.0 -region BOX block 0 $L 0 1 0 1 -create_box 1 BOX -mass * 1.0 -atom_modify sort 0 1 -fix AtC all atc drift_diffusion Si_ddm.mat -fix_modify AtC mesh create ${nx} 1 1 BOX f p p -# boundary conditions -fix_modify AtC mesh create_nodeset lbc -0.1 0.1 -INF INF -INF INF -fix_modify AtC mesh create_faceset rbc -INF $L -INF INF -INF INF -fix_modify AtC internal_quadrature off -fix_modify AtC control thermal none -fix_modify AtC extrinsic electron_integration explicit 1 -# fix temperature -fix_modify AtC fix temperature all $T -fix_modify AtC fix electron_temperature all $T -# fix electron density -fix_modify AtC fix electron_density all ${n0} -# bcs for electric potential -fix_modify AtC initial electric_potential all 0 -fix_modify AtC fix electric_potential lbc $V -fix_modify AtC fix_flux electric_potential rbc $E -fix_modify AtC source electric_potential all $s -thermo 1 -thermo_style custom step cpu -fix_modify AtC output poisson1d_noatomsFE 1 text -run 1 diff --git a/examples/PACKAGES/atc/drift_diffusion/in.poisson2d_noatoms b/examples/PACKAGES/atc/drift_diffusion/in.poisson2d_noatoms deleted file mode 100644 index 097344a59ce..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/in.poisson2d_noatoms +++ /dev/null @@ -1,73 +0,0 @@ -# needs description -echo both -variable nx equal 80 # 80 # 40 -variable ny equal ${nx} -variable nz equal 1 -variable h equal 1.0 -variable l equal -$h -variable u equal $h -#variable l equal -$h*${nx} -#variable u equal $h*${nx} -variable T equal 300 -variable n0 equal 0.005 -variable S equal 1 -variable V equal 5. -# STEP THE GATE VOLTAGE UP -atom_style atomic -timestep 0.0 -boundary f f f -lattice fcc 1.0 -region BOX block $l $u $l $u 0 1 -create_box 1 BOX -mass * 12.01 -atom_modify sort 0 1 -# ID group atc PhysicsType ParameterFile -fix AtC all atc drift_diffusion CNT_ddm.mat -# ID part keywords nx ny nz region -fix_modify AtC mesh create ${nx} ${ny} ${nz} BOX f f p -#fix_modify AtC extrinsic poisson_solver iterative -# boundary conditions -variable a equal $l-0.1 -variable b equal $l+0.1 -fix_modify AtC mesh create_nodeset bot -INF INF $a $b -INF INF -fix_modify AtC mesh create_nodeset rbc $a $b -INF INF -INF INF -variable a equal $u-0.1 -variable b equal $u+0.1 -fix_modify AtC mesh create_nodeset top -INF INF $a $b -INF INF -fix_modify AtC mesh create_nodeset lbc $a $b -INF INF -INF INF -variable a equal -0.1 -variable b equal 0.1 -fix_modify AtC mesh create_nodeset origin -INF INF $a $b -INF INF -variable a equal -2*$h -variable b equal 2*$h -variable a equal -8*$h -variable b equal 8*$h -fix_modify AtC mesh create_elementset wire -INF INF $a $b -INF INF -fix_modify AtC material wire C -# simplify -fix_modify AtC internal_quadrature off -fix_modify AtC control thermal none -fix_modify AtC extrinsic electron_integration explicit 1 -fix_modify AtC extrinsic poisson_solver iterative -# isolate system: -# diffusion: dn/dx = 0 -# drift : n = 0 -# fix temperature -fix_modify AtC fix temperature all $T -fix_modify AtC fix electron_temperature all $T -# fix electron density -fix_modify AtC fix electron_density all 0 -# NEED TO BE ABLE TO TURN OFF electron integration and just do Poisson solve -fix_modify AtC fix electron_density origin ${n0} -# bcs for electric potential -fix_modify AtC unfix electric_potential all -fix_modify AtC initial electric_potential all 0 -fix_modify AtC fix electric_potential lbc 0 -fix_modify AtC fix electric_potential rbc $V -thermo 1 -# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] -thermo_modify format 1 %5i format 2 %7.2g -fix_modify AtC output poisson2d_noatomsFE 1 full_text -#fix_modify AtC mesh output poisson2dMESH -run 1 diff --git a/examples/PACKAGES/atc/drift_diffusion/in.schrodinger-poisson2d_Jconstraint b/examples/PACKAGES/atc/drift_diffusion/in.schrodinger-poisson2d_Jconstraint deleted file mode 100644 index aecab24e9a6..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/in.schrodinger-poisson2d_Jconstraint +++ /dev/null @@ -1,138 +0,0 @@ -# needs description -# STEP THE GATE VOLTAGE UP -# NEED TO TURN OFF T EQNS FOR VACUUM -# HACK need to define well and open bcs -echo both -#variable iter equal 2 # need two for potential to affect density -variable iter1 equal 4 # NOTE <<<< -variable iter2 equal 25 # NOTE <<<< -variable r equal 1 -variable nx equal 12 # 30 40 10 -variable mx equal 4 # 4 2 -#variable ny equal ${nx} -variable ny equal 12 # 30 40 -variable my equal 8 # 12 6 -variable nz equal 1 -variable hx equal 1.0 -variable hy equal ${hx}*${nx}/${ny} -variable l equal -${hx}*${nx} -variable u equal ${hx}*${nx} -variable w equal ${hy}*${my} -variable q equal ${hx}*${mx} -variable y equal ${nx}+1-${mx} -variable T equal 300 -variable S equal 1 -variable n0 equal 0.00007 -variable J0 equal 40.0 # 100.0 40.0 -variable Vs equal 1.0 -#variable Vg equal 1.0 # 10.0 0.0 -variable tol equal 0.01 -################################################# -atom_style atomic -timestep 0.001 -boundary f f f -lattice fcc 1.0 -region BOX block ${l} ${u} ${l} ${u} 0 1 -create_box 1 BOX -mass * 12.01 -atom_modify sort 0 1 -# ID group atc PhysicsType ParameterFile -fix AtC all atc drift_diffusion-schrodinger-slice SiVacuum_ddm_schrodinger.mat -# ID part keywords nx ny nz region -fix_modify AtC mesh create ${nx} ${ny} ${nz} BOX f f p -# surfaces & regions -variable a equal $l-${tol} -variable b equal $l+$q+${tol} -variable c equal -$w-${tol} -variable d equal $w+${tol} -variable e equal $l+$q-${tol} -fix_modify AtC mesh create_nodeset bot -INF INF $a $b -INF INF -fix_modify AtC mesh create_nodeset lbc $a $b -INF INF -INF INF -variable a equal $u-$q-${tol} -variable b equal $u+${tol} -variable e equal $u-$q+${tol} -fix_modify AtC mesh create_nodeset top -INF INF $a $b -INF INF -fix_modify AtC mesh create_nodeset rbc $a $b -INF INF -INF INF -variable a equal -$w-${tol} -variable b equal $w+${tol} -variable c equal $l+$q-${tol} -variable d equal $u-$q+${tol} -fix_modify AtC mesh create_elementset wire $c $d $a $b -INF INF -fix_modify AtC mesh create_nodeset wire $c $d $a $b -INF INF -variable e equal $c+2*${tol} -variable f equal $c+${tol} -fix_modify AtC mesh create_nodeset lwire $c $e $a $b -INF INF -fix_modify AtC mesh create_faceset lwire $f INF $a $b -INF INF -variable e equal $d-2*${tol} -variable f equal $d-${tol} -fix_modify AtC mesh create_nodeset rwire $e $d $a $b -INF INF -fix_modify AtC mesh create_faceset rwire -INF $f $a $b -INF INF -variable e equal $a+2*${tol} -fix_modify AtC mesh create_nodeset bwire $c $d $a $e -INF INF -variable e equal $b-2*${tol} -fix_modify AtC mesh create_nodeset twire $c $d $e $b -INF INF -# new material -fix_modify AtC material wire Si -# simplify -fix_modify AtC extrinsic one_dimensional x wire $y -#fix_modify AtC extrinsic poisson_solver iterative -fix_modify AtC internal_quadrature off -fix_modify AtC control thermal none -fix_modify AtC extrinsic electron_integration implicit 1 -fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency ${iter1} -#fix_modify AtC extrinsic conserve density 10 -fix_modify AtC extrinsic schrodinger_poisson_solver conserve flux ${iter2} -fix_modify AtC extrinsic schrodinger_poisson_solver initial_fermi_level 0.1 -fix_modify AtC extrinsic schrodinger_poisson_solver safe_fermi_increment 0.1 -#fix_modify AtC extrinsic initial_fermi_level 0.5 -# isolate system: -# diffusion: dn/dx = 0 -# drift : n = 0 -# fix temperature -fix_modify AtC fix temperature all $T -fix_modify AtC initial electron_temperature all $T -fix_modify AtC fix electron_temperature all $T # <<< -#fix_modify AtC unfix electron_temperature wire -fix_modify AtC fix electron_temperature lbc $T -fix_modify AtC fix electron_temperature rbc $T -### NOTE there seems to be leakage into the vacuum -# electric potential ic -fix_modify AtC initial electric_potential all 0.0 -fix_modify AtC fix electric_potential lbc 0 -fix_modify AtC fix electric_potential rbc ${Vs} -#fix_modify AtC fix electric_potential bot ${Vg} # remove this if Vg=0 -# electron density ic -fix_modify AtC initial electron_density all 0 -fix_modify AtC fix electron_density all 0 -fix_modify AtC unfix electron_density wire -fix_modify AtC initial electron_density wire ${n0} -fix_modify AtC fix electron_density twire 0.0 -fix_modify AtC fix electron_density bwire 0.0 -fix_modify AtC fix electron_density lwire ${n0} -fix_modify AtC fix electron_density rwire ${n0} -#fix_modify AtC fix electron_density lbc ${n0} -#fix_modify AtC fix electron_density rbc ${n0} -fix_modify AtC unfix electron_density lwire -fix_modify AtC unfix electron_density rwire -fix_modify AtC fix_flux electron_density lwire -${J0} # <<<< -fix_modify AtC fix_flux electron_density rwire ${J0} # <<<< -# HACK -#fix_modify AtC fix electron_density all 0 -# electron wavefunction ic/bcs -fix_modify AtC initial electron_wavefunction all 0.0 -fix_modify AtC fix electron_wavefunction top 0.0 -fix_modify AtC fix electron_wavefunction bot 0.0 -fix_modify AtC fix electron_wavefunction all 0 -fix_modify AtC unfix electron_wavefunction wire -#fix_modify AtC fix electron_wavefunction lwire 0.0 # <<<< bit of hack -#fix_modify AtC fix electron_wavefunction rwire 0.0 # <<<< bit of hack -fix_modify AtC fix electron_wavefunction twire 0.0 -fix_modify AtC fix electron_wavefunction bwire 0.0 -thermo 1 -# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] -thermo_modify format 1 %5i format 2 %7.2g -fix_modify AtC output schrodinger-poisson2d_JconstraintFE $r full_text binary tensor_components -fix_modify AtC mesh output schrodinger-poisson2dMESH -run $r -# NOW BIAS diff --git a/examples/PACKAGES/atc/drift_diffusion/in.schrodinger-poisson2d_convective b/examples/PACKAGES/atc/drift_diffusion/in.schrodinger-poisson2d_convective deleted file mode 100644 index 2de28a55fad..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/in.schrodinger-poisson2d_convective +++ /dev/null @@ -1,150 +0,0 @@ -# needs description -# STEP THE GATE VOLTAGE UP -# NEED TO TURN OFF T EQNS FOR VACUUM -# HACK need to define well and open bcs -echo both -#variable iter equal 2 # need two for potential to affect density -variable iter1 equal 4 # NOTE <<<< -variable iter2 equal 25 # NOTE <<<< -variable r equal 1 -variable nx equal 12 # 30 40 10 -variable mx equal 4 # 4 2 -#variable ny equal ${nx} -variable ny equal 12 # 30 40 -variable my equal 8 # 12 6 -variable nz equal 1 -variable hx equal 1.0 -variable hy equal ${hx}*${nx}/${ny} -variable l equal -${hx}*${nx} -variable u equal ${hx}*${nx} -variable w equal ${hy}*${my} -variable q equal ${hx}*${mx} -variable y equal ${nx}+1-${mx} -variable T equal 300 -variable S equal 1 -variable n0 equal 0.00007 -variable v0 equal 1000.0 -variable J0 equal ${n0}*${v0} -print "prescribed flux: ${J0}" -variable Vs equal 1.0 -#variable Vg equal 1.0 # 10.0 0.0 -variable tol equal 0.01 -################################################# -atom_style atomic -timestep 0.001 -boundary f f f -lattice fcc 1.0 -region BOX block ${l} ${u} ${l} ${u} 0 1 -create_box 1 BOX -mass * 12.01 -atom_modify sort 0 1 -# ID group atc PhysicsType ParameterFile -fix AtC all atc convective_drift_diffusion-schrodinger SiVacuum_cddm_schrodinger.mat -# ID part keywords nx ny nz region -fix_modify AtC mesh create ${nx} ${ny} ${nz} BOX f f p -# surfaces & regions -variable a equal $l-${tol} -variable b equal $l+$q+${tol} -variable c equal -$w-${tol} -variable d equal $w+${tol} -variable e equal $l+$q-${tol} -fix_modify AtC mesh create_nodeset bot -INF INF $a $b -INF INF -fix_modify AtC mesh create_nodeset lbc $a $b -INF INF -INF INF -variable a equal $u-$q-${tol} -variable b equal $u+${tol} -variable e equal $u-$q+${tol} -fix_modify AtC mesh create_nodeset top -INF INF $a $b -INF INF -fix_modify AtC mesh create_nodeset rbc $a $b -INF INF -INF INF -variable a equal -$w-${tol} -variable b equal $w+${tol} -variable c equal $l+$q-${tol} -variable d equal $u-$q+${tol} -fix_modify AtC mesh create_elementset wire $c $d $a $b -INF INF -fix_modify AtC mesh create_nodeset wire $c $d $a $b -INF INF -variable e equal $c+2*${tol} -variable f equal $c+${tol} -fix_modify AtC mesh create_nodeset lwire $c $e $a $b -INF INF -fix_modify AtC mesh create_faceset lwire $f INF $a $b -INF INF -variable e equal $d-2*${tol} -variable f equal $d-${tol} -fix_modify AtC mesh create_nodeset rwire $e $d $a $b -INF INF -fix_modify AtC mesh create_faceset rwire -INF $f $a $b -INF INF -variable e equal $a+2*${tol} -fix_modify AtC mesh create_nodeset bwire $c $d $a $e -INF INF -variable e equal $b-2*${tol} -fix_modify AtC mesh create_nodeset twire $c $d $e $b -INF INF -# new material -fix_modify AtC material wire Si -# simplify -fix_modify AtC extrinsic one_dimensional x wire $y -#fix_modify AtC extrinsic poisson_solver iterative -fix_modify AtC internal_quadrature off -fix_modify AtC control thermal none -fix_modify AtC extrinsic electron_integration implicit 1 -fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency ${iter1} -#fix_modify AtC extrinsic conserve density 10 -fix_modify AtC extrinsic schrodinger_poisson_solver conserve flux ${iter2} -fix_modify AtC extrinsic schrodinger_poisson_solver initial_fermi_level 0.1 -fix_modify AtC extrinsic schrodinger_poisson_solver safe_fermi_increment 0.1 -#fix_modify AtC extrinsic initial_fermi_level 0.5 -# isolate system: -# diffusion: dn/dx = 0 -# drift : n = 0 -# fix temperature -fix_modify AtC fix temperature all $T -fix_modify AtC initial electron_temperature all $T -fix_modify AtC fix electron_temperature all $T # <<< -#fix_modify AtC unfix electron_temperature wire -fix_modify AtC fix electron_temperature lbc $T -fix_modify AtC fix electron_temperature rbc $T -### NOTE there seems to be leakage into the vacuum -# electric potential ic -fix_modify AtC initial electric_potential all 0.0 -fix_modify AtC fix electric_potential lbc 0 -fix_modify AtC fix electric_potential rbc ${Vs} -#fix_modify AtC fix electric_potential bot ${Vg} # remove this if Vg=0 -# electron density ic -fix_modify AtC initial electron_density all 0 -fix_modify AtC fix electron_density all 0 -fix_modify AtC unfix electron_density wire -fix_modify AtC initial electron_density wire ${n0} -fix_modify AtC fix electron_density twire 0.0 -fix_modify AtC fix electron_density bwire 0.0 -fix_modify AtC fix electron_density lwire ${n0} -fix_modify AtC fix electron_density rwire ${n0} -#fix_modify AtC fix electron_density lbc ${n0} -#fix_modify AtC fix electron_density rbc ${n0} -fix_modify AtC unfix electron_density lwire -fix_modify AtC unfix electron_density rwire -fix_modify AtC fix_flux electron_density lwire ${J0} # <<<< -fix_modify AtC fix_flux electron_density rwire -${J0} # <<<< -# HACK -#fix_modify AtC fix electron_density all 0 -# electron wavefunction ic/bcs -fix_modify AtC initial electron_wavefunction all 0.0 -fix_modify AtC fix electron_wavefunction top 0.0 -fix_modify AtC fix electron_wavefunction bot 0.0 -fix_modify AtC fix electron_wavefunction all 0 -fix_modify AtC unfix electron_wavefunction wire -#fix_modify AtC fix electron_wavefunction lwire 0.0 # <<<< bit of hack -#fix_modify AtC fix electron_wavefunction rwire 0.0 # <<<< bit of hack -fix_modify AtC fix electron_wavefunction twire 0.0 -fix_modify AtC fix electron_wavefunction bwire 0.0 - -fix_modify AtC initial electron_velocity x all 0.0 -fix_modify AtC initial electron_velocity y all 0.0 -fix_modify AtC initial electron_velocity z all 0.0 -fix_modify AtC fix electron_velocity x all ${v0} -fix_modify AtC fix electron_velocity y all 0.0 -fix_modify AtC fix electron_velocity z all 0.0 -fix_modify AtC initial electron_velocity x wire ${v0} -fix_modify AtC fix electron_velocity x wire ${v0} - -thermo 1 -# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] -thermo_modify format 1 %5i format 2 %7.2g -fix_modify AtC output schrodinger-poisson2d_convectiveFE $r full_text binary tensor_components -fix_modify AtC mesh output schrodinger-poisson2dMESH -run $r -# NOW BIAS diff --git a/examples/PACKAGES/atc/drift_diffusion/in.schrodinger-poisson2d_noatoms b/examples/PACKAGES/atc/drift_diffusion/in.schrodinger-poisson2d_noatoms deleted file mode 100644 index fd5902ee6a6..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/in.schrodinger-poisson2d_noatoms +++ /dev/null @@ -1,124 +0,0 @@ -# needs description -# MOVE/COPY this to .._noatoms for bmark -# STEP THE GATE VOLTAGE UP -# NEED TO TURN OFF T EQNS FOR VACUUM -# HACK need to define well and open bcs -echo both -#variable iter equal 2 # need two for potential to affect density -variable iter equal 1 # NOTE <<<< -variable r equal 1 -variable nx equal 30 # 30 # 40 10 -variable mx equal 4 # 4 2 -#variable ny equal ${nx} -variable ny equal 30 # 40 -variable my equal 12 # 6 -variable nz equal 1 -variable hx equal 1.0 -variable hy equal ${hx}*${nx}/${ny} -variable l equal -${hx}*${nx} -variable u equal ${hx}*${nx} -variable w equal ${hy}*${my} -variable q equal ${hx}*${mx} -variable y equal ${nx}+1-${mx} -variable T equal 300 -variable E equal 0.1 -variable S equal 1 -variable n0 equal 0.01 -variable V equal 5. -variable tol equal 0.01 -################################################# -atom_style atomic -timestep 0.001 -boundary f f f -lattice fcc 1.0 -region BOX block ${l} ${u} ${l} ${u} 0 1 -create_box 1 BOX -mass * 12.01 -atom_modify sort 0 1 -# ID group atc PhysicsType ParameterFile -fix AtC all atc drift_diffusion-schrodinger-slice SiVacuum_ddm_schrodinger.mat -# ID part keywords nx ny nz region -fix_modify AtC mesh create ${nx} ${ny} ${nz} BOX f f p -# surfaces & regions -variable a equal $l-${tol} -variable b equal $l+$q+${tol} -variable c equal -$w-${tol} -variable d equal $w+${tol} -variable e equal $l+$q-${tol} -fix_modify AtC mesh create_nodeset bot -INF INF $a $b -INF INF -fix_modify AtC mesh create_nodeset lbc $a $b -INF INF -INF INF -variable a equal $u-$q-${tol} -variable b equal $u+${tol} -variable e equal $u-$q+${tol} -fix_modify AtC mesh create_nodeset top -INF INF $a $b -INF INF -fix_modify AtC mesh create_nodeset rbc $a $b -INF INF -INF INF -variable a equal -$w-${tol} -variable b equal $w+${tol} -variable c equal $l+$q-${tol} -variable d equal $u-$q+${tol} -fix_modify AtC mesh create_elementset wire $c $d $a $b -INF INF -fix_modify AtC mesh create_nodeset wire $c $d $a $b -INF INF -variable e equal $c+2*${tol} -fix_modify AtC mesh create_nodeset lwire $c $e $a $b -INF INF -variable e equal $d-2*${tol} -fix_modify AtC mesh create_nodeset rwire $e $d $a $b -INF INF -variable e equal $a+2*${tol} -fix_modify AtC mesh create_nodeset bwire $c $d $a $e -INF INF -variable e equal $b-2*${tol} -fix_modify AtC mesh create_nodeset twire $c $d $e $b -INF INF -# new material -fix_modify AtC material wire Si -# simplify -fix_modify AtC extrinsic one_dimensional x wire $y -#fix_modify AtC extrinsic poisson_solver iterative -fix_modify AtC internal_quadrature off -fix_modify AtC control thermal none -fix_modify AtC extrinsic electron_integration implicit 1 -fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency ${iter} -fix_modify AtC extrinsic schrodinger_poisson_solver conserve density 10 -fix_modify AtC extrinsic schrodinger_poisson_solver initial_fermi_level 0.1 -fix_modify AtC extrinsic schrodinger_poisson_solver safe_fermi_increment 0.1 -# isolate system: -# diffusion: dn/dx = 0 -# drift : n = 0 -# fix temperature -fix_modify AtC fix temperature all $T -fix_modify AtC initial electron_temperature all $T -#fix_modify AtC fix electron_temperature all $T -#fix_modify AtC unfix electron_temperature wire -fix_modify AtC fix electron_temperature lbc $T -fix_modify AtC fix electron_temperature rbc $T -### NOTE there seems to be leakage into the vacuum -# electric potential ic -fix_modify AtC initial electric_potential all 0.0 -fix_modify AtC fix electric_potential lbc 0 -fix_modify AtC fix electric_potential rbc 1 -# electron density ic -fix_modify AtC initial electron_density all 0 -fix_modify AtC fix electron_density all 0 -fix_modify AtC unfix electron_density wire -fix_modify AtC initial electron_density wire ${n0} -fix_modify AtC fix electron_density lwire ${n0} -fix_modify AtC fix electron_density rwire ${n0} -fix_modify AtC fix electron_density twire 0.0 -fix_modify AtC fix electron_density bwire 0.0 -# HACK -#fix_modify AtC fix electron_density all 0 -# electron wavefunction ic/bcs -fix_modify AtC initial electron_wavefunction all 0.0 -fix_modify AtC fix electron_wavefunction top 0.0 -fix_modify AtC fix electron_wavefunction bot 0.0 -fix_modify AtC fix electron_wavefunction all 0 -fix_modify AtC unfix electron_wavefunction wire -fix_modify AtC fix electron_wavefunction lwire 0.0 # dummy value -fix_modify AtC fix electron_wavefunction rwire 0.0 # dummy value -fix_modify AtC fix electron_wavefunction twire 0.0 -fix_modify AtC fix electron_wavefunction bwire 0.0 -thermo 1 -# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] -thermo_modify format 1 %5i format 2 %7.2g -fix_modify AtC output schrodinger-poisson2d_noatomsFE $r full_text binary tensor_components -fix_modify AtC mesh output schrodinger-poisson2dMESH -run $r -# NOW BIAS diff --git a/examples/PACKAGES/atc/drift_diffusion/no_atoms_ddm.screen b/examples/PACKAGES/atc/drift_diffusion/no_atoms_ddm.screen deleted file mode 100644 index 2fb7ef49d94..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/no_atoms_ddm.screen +++ /dev/null @@ -1,143 +0,0 @@ -LAMMPS (30 Aug 2013) -units metal - -variable E equal 10.0 -variable n0 equal 0.0001 -variable dn equal 2.0*${n0} -variable dn equal 2.0*0.00010000000000000000479 -variable dt equal 0.0000001 - -timestep ${dt} -timestep 9.9999999999999995475e-08 - -atom_style atomic -lattice fcc 1.0 -Lattice spacing in x,y,z = 1 1 1 -region simRegion block -50 50 0 1 0 1 -boundary f p p -create_box 1 simRegion -Created orthogonal box = (-50 0 0) to (50 1 1) - 4 by 1 by 1 MPI processor grid -mass 1 1.0 # need to keep this -atom_modify sort 0 1 - -# ID group atc PhysicsType ParameterFile -fix AtC all atc drift_diffusion Si_ddm.mat -ATC: constructing drift_diffusion coupling with parameter file Si_ddm.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 1 materials defined from Si_ddm.mat - ATC: creating drift_diffusion extrinsic model - ATC: 1 materials defined from Si_ddm.mat - ATC: 1 materials defined from Si_ddm.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 100 1 1 simRegion f p p - ATC: created uniform mesh with 404 nodes, 101 unique nodes, and 100 elements - -fix_modify AtC mesh create_nodeset lbc -50.1 -49.9 -INF INF -INF INF - ATC: created nodeset lbc with 1 nodes -fix_modify AtC mesh create_nodeset rbc 49.9 50.1 -INF INF -INF INF - ATC: created nodeset rbc with 1 nodes - -# fix a temperature -fix_modify AtC initial temperature all 300.0 -fix_modify AtC initial electron_temperature all 300.0 -fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 ${dn} ${n0} -fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 0.00020000000000000000958 ${n0} -fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 0.00020000000000000000958 0.00010000000000000000479 -# isolate system: -# diffusion: dn/dx = 0 -# drift : n = 0 -fix_modify AtC fix electron_density lbc ${n0} -fix_modify AtC fix electron_density lbc 0.00010000000000000000479 -fix_modify AtC fix electron_density rbc ${n0} -fix_modify AtC fix electron_density rbc 0.00010000000000000000479 -fix_modify AtC fix electric_potential all linear 0 0 0 $E 0 0 1 -fix_modify AtC fix electric_potential all linear 0 0 0 10 0 0 1 - ATC: created function : 1 + 10(x-0)+0(y-0)+0(z-0) -variable perm equal 0.06 -variable nD equal 1.0e-4 -fix_modify AtC source electric_potential all ${nD} -fix_modify AtC source electric_potential all 0.00010000000000000000479 - -variable s equal 10 -thermo $s -thermo 10 -# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] -thermo_modify format 1 %5i format 2 %7.2g -fix_modify AtC output no_atoms_ddmFE $s text -fix_modify AtC output no_atoms_ddmFE 10 text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -fix_modify AtC extrinsic electron_integration implicit -run 40 -Setting up run ... -Memory usage per processor = 0.432198 Mbytes -Step CPU AtC[1] AtC[2] AtC[3] AtC[4] AtC[5] - 0 0 0.38734836 300 1.0987928e-07 300 0.011872454 - 10 1.2 0.3873484 300.00003 0.42381602 1.1554067e+09 0.011872454 - 20 2.3 0.38734851 300.00011 0.84762424 2.3107922e+09 0.011872453 - 30 3.5 0.38734869 300.00025 1.2714314 3.4661766e+09 0.011872354 - 40 4.7 0.38734894 300.00045 1.6952106 4.6215141e+09 0.011870471 -Loop time of 4.71853 on 4 procs for 40 steps with 0 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 7.64728e-05 (0.00162069) -Outpt time (%) = 0.0349189 (0.740038) -Other time (%) = 4.68354 (99.2583) - -Nlocal: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - -# free electric field and allow shielding -fix_modify AtC unfix electric_potential all -fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 1 -fix_modify AtC fix electric_potential lbc linear 0 0 0 10 0 0 1 - ATC: created function : 1 + 10(x-0)+0(y-0)+0(z-0) -fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 1 -fix_modify AtC fix electric_potential rbc linear 0 0 0 10 0 0 1 - ATC: created function : 1 + 10(x-0)+0(y-0)+0(z-0) -fix_modify AtC extrinsic electron_integration implicit 10 -run 40 -Setting up run ... -Memory usage per processor = 0.432198 Mbytes -Step CPU AtC[1] AtC[2] AtC[3] AtC[4] AtC[5] - 40 0 0.38734894 300.00045 1.6952106 4.6215141e+09 0.011870471 - 50 6 0.38734927 300.0007 2.127197 5.798188e+09 0.012062369 - 60 12 0.38734967 300.00101 2.5636712 6.9867833e+09 0.01226417 - 70 18 0.38735014 300.00137 3.0038699 8.1852725e+09 0.01246759 - 80 24 0.38735069 300.0018 3.4468819 9.3912166e+09 0.012666742 -Loop time of 24.0846 on 4 procs for 40 steps with 0 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 9.39369e-05 (0.000390029) -Outpt time (%) = 0.0351821 (0.146077) -Other time (%) = 24.0493 (99.8535) - -Nlocal: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/drift_diffusion/null_material_ddm.screen b/examples/PACKAGES/atc/drift_diffusion/null_material_ddm.screen deleted file mode 100644 index be2c3d335e2..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/null_material_ddm.screen +++ /dev/null @@ -1,159 +0,0 @@ -LAMMPS (30 Aug 2013) -units metal - -variable s equal 100 -variable T equal 20 -variable n equal 0.000004 -variable tol equal 0.1 -variable W equal 1000 - -atom_style atomic - -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 -region FE block -8 8 -6 6 0 3 -region MD block -7 7 -6 0 0 3 -region FREE block -4 4 -6 0 0 3 - -boundary f f p - -# create atoms -create_box 1 FE -Created orthogonal box = (-43.24 -32.43 0) to (43.24 32.43 16.215) - 2 by 2 by 1 MPI processor grid -mass 1 39.95 -atom_modify sort 0 1 - -timestep 0.002 -thermo $s -thermo 100 - -# ID group atc PhysicsType ParameterFile -fix AtC all atc drift_diffusion Ar_ddm.mat -ATC: constructing drift_diffusion coupling with parameter file Ar_ddm.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: WARNING: material units real do not match lammps - ATC: WARNING: material units real do not match lammps - ATC: 2 materials defined from Ar_ddm.mat - ATC: creating drift_diffusion extrinsic model - ATC: WARNING: material units real do not match lammps - ATC: WARNING: material units real do not match lammps - ATC: 2 materials defined from Ar_ddm.mat - ATC: WARNING: material units real do not match lammps - ATC: WARNING: material units real do not match lammps - ATC: 2 materials defined from Ar_ddm.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 4 4 1 FE f f p - ATC: created uniform mesh with 50 nodes, 25 unique nodes, and 16 elements - -variable a equal $W+${tol} -variable a equal 1000+${tol} -variable a equal 1000+0.10000000000000000555 -fix_modify AtC mesh create_elementset wire -$a $a -INF ${tol} -INF INF -fix_modify AtC mesh create_elementset wire -1000.1000000000000227 $a -INF ${tol} -INF INF -fix_modify AtC mesh create_elementset wire -1000.1000000000000227 1000.1000000000000227 -INF ${tol} -INF INF -fix_modify AtC mesh create_elementset wire -1000.1000000000000227 1000.1000000000000227 -INF 0.10000000000000000555 -INF INF - ATC: created elementset wire with 8 elements -fix_modify AtC mesh create_elementset gap -$a $a -${tol} INF -INF INF -fix_modify AtC mesh create_elementset gap -1000.1000000000000227 $a -${tol} INF -INF INF -fix_modify AtC mesh create_elementset gap -1000.1000000000000227 1000.1000000000000227 -${tol} INF -INF INF -fix_modify AtC mesh create_elementset gap -1000.1000000000000227 1000.1000000000000227 -0.10000000000000000555 INF -INF INF - ATC: created elementset gap with 8 elements -# void is the complement of the wire nodeset -variable a equal $W-${tol} -variable a equal 1000-${tol} -variable a equal 1000-0.10000000000000000555 -fix_modify AtC mesh create_nodeset void -$a $a ${tol} INF -INF INF -fix_modify AtC mesh create_nodeset void -999.89999999999997726 $a ${tol} INF -INF INF -fix_modify AtC mesh create_nodeset void -999.89999999999997726 999.89999999999997726 ${tol} INF -INF INF -fix_modify AtC mesh create_nodeset void -999.89999999999997726 999.89999999999997726 0.10000000000000000555 INF -INF INF - ATC: created nodeset void with 10 nodes -fix_modify AtC mesh output null_material_ddmMESH binary - -fix_modify AtC control thermal none - -# fix a temperature -fix_modify AtC initial temperature all $T -fix_modify AtC initial temperature all 20 -fix_modify AtC initial electron_temperature all $T -fix_modify AtC initial electron_temperature all 20 -fix_modify AtC initial electron_density all $n -fix_modify AtC initial electron_density all 3.999999999999999819e-06 -fix_modify AtC initial electric_potential all 0.0 -fix_modify AtC initial temperature void 0.0 -fix_modify AtC initial electron_density void 0.0 -fix_modify AtC initial electric_potential void 0.0 - -# create vacuum -fix_modify AtC material gap Vacuum - -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] -fix_modify AtC output null_material_ddmFE $s full_text binary -fix_modify AtC output null_material_ddmFE 100 full_text binary - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -fix_modify AtC extrinsic electron_integration implicit - -# -fix_modify AtC mesh create_nodeset lbc -8.1 -7.9 -INF INF -INF INF - ATC: created nodeset lbc with 5 nodes -fix_modify AtC mesh create_nodeset rbc 7.9 8.1 -INF INF -INF INF - ATC: created nodeset rbc with 5 nodes -fix_modify AtC fix electron_temperature lbc $T -fix_modify AtC fix electron_temperature lbc 20 -fix_modify AtC fix electron_temperature rbc $T -fix_modify AtC fix electron_temperature rbc 20 -fix_modify AtC fix electron_density lbc $n -fix_modify AtC fix electron_density lbc 3.999999999999999819e-06 -fix_modify AtC fix electric_potential lbc 0.0 - -variable m equal $s*10 -variable m equal 100*10 -run $m -run 1000 -Setting up run ... - ATC: WARNING: material: [vacuum] cannot find heat_flux - ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: material: [vacuum] cannot find electron_phonon_exchange - ATC: WARNING: physics model: [drift-diffusion], material: [vacuum] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: material: [vacuum] cannot find electron_flux - ATC: WARNING: physics model: [drift-diffusion], material: [vacuum] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: material: [vacuum] cannot find electron_heat_capacity - ATC: WARNING: physics model: [drift-diffusion], material: [vacuum] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 0.432121 Mbytes -Step CPU AtC[1] AtC[2] AtC[3] AtC[4] - 0 0 94.264519 12 94.264519 20 - 100 1.026444 94.267978 12.000392 94.299245 20.003477 - 200 2.031791 94.276498 12.001352 94.329947 20.006513 - 300 3.033854 94.289291 12.002784 94.363814 20.009841 - 400 4.0406649 94.306379 12.004683 94.403041 20.013675 - 500 5.0435619 94.328129 12.007084 94.449527 20.018196 - 600 6.0397751 94.355216 12.010055 94.505534 20.023614 - 700 7.0427639 94.388659 12.0137 94.573962 20.030199 - 800 8.0464909 94.429901 12.01817 94.65867 20.03831 - 900 9.0695961 94.480951 12.023673 94.764998 20.048448 - 1000 10.076592 94.544631 12.030506 94.900724 20.061365 -Loop time of 10.0776 on 4 procs for 1000 steps with 0 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00094372 (0.00936449) -Outpt time (%) = 0.0274817 (0.272699) -Other time (%) = 10.0492 (99.7179) - -Nlocal: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - diff --git a/examples/PACKAGES/atc/drift_diffusion/poisson1d_noatoms.screen b/examples/PACKAGES/atc/drift_diffusion/poisson1d_noatoms.screen deleted file mode 100644 index 6adf89e7b6c..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/poisson1d_noatoms.screen +++ /dev/null @@ -1,42 +0,0 @@ -LAMMPS (30 Aug 2013) -Lattice spacing in x,y,z = 1 1 1 -Created orthogonal box = (0 0 0) to (10 1 1) - 4 by 1 by 1 MPI processor grid -ATC: constructing drift_diffusion coupling with parameter file Si_ddm.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 1 materials defined from Si_ddm.mat - ATC: creating drift_diffusion extrinsic model - ATC: 1 materials defined from Si_ddm.mat - ATC: 1 materials defined from Si_ddm.mat - ATC: created uniform mesh with 164 nodes, 41 unique nodes, and 40 elements - ATC: created nodeset lbc with 1 nodes - ATC: created faceset rbc with 1 faces - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -Setting up run ... -Memory usage per processor = 0.416939 Mbytes -Step CPU - 0 0 - 1 0.02030015 -Loop time of 0.0203151 on 4 procs for 1 steps with 0 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 3.57628e-06 (0.0176041) -Outpt time (%) = 0.00105923 (5.21404) -Other time (%) = 0.0192522 (94.7684) - -Nlocal: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/drift_diffusion/poisson2d_noatoms.screen b/examples/PACKAGES/atc/drift_diffusion/poisson2d_noatoms.screen deleted file mode 100644 index eca05747cef..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/poisson2d_noatoms.screen +++ /dev/null @@ -1,110 +0,0 @@ -LAMMPS (30 Aug 2013) -variable nx equal 80 # 80 # 40 -variable ny equal ${nx} -variable ny equal 80 -variable nz equal 1 -variable h equal 1.0 -variable l equal -$h -variable l equal -1 -variable u equal $h -variable u equal 1 -#variable l equal -$h*${nx} -#variable u equal $h*${nx} -variable T equal 300 -variable n0 equal 0.005 -variable S equal 1 -variable V equal 5. -# STEP THE GATE VOLTAGE UP -atom_style atomic -timestep 0.0 -boundary f f f -lattice fcc 1.0 -Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 -region BOX block $l $u $l $u 0 1 -region BOX block -1 $u $l $u 0 1 -region BOX block -1 1 $l $u 0 1 -region BOX block -1 1 -1 $u 0 1 -region BOX block -1 1 -1 1 0 1 -create_box 1 BOX -Created orthogonal box = (-1.5874 -1.5874 0) to (1.5874 1.5874 1.5874) - 2 by 2 by 1 MPI processor grid -mass * 12.01 -atom_modify sort 0 1 -# ID group atc PhysicsType ParameterFile -fix AtC all atc drift_diffusion CNT_ddm.mat -ATC: constructing drift_diffusion coupling with parameter file CNT_ddm.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps - ATC: 2 materials defined from CNT_ddm.mat - ATC: creating drift_diffusion extrinsic model - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps - ATC: 2 materials defined from CNT_ddm.mat - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps - ATC: 2 materials defined from CNT_ddm.mat -# ID part keywords nx ny nz region -fix_modify AtC mesh create ${nx} ${ny} ${nz} BOX f f p -fix_modify AtC mesh create 80 ${ny} ${nz} BOX f f p -fix_modify AtC mesh create 80 80 ${nz} BOX f f p -fix_modify AtC mesh create 80 80 1 BOX f f p - ATC: created uniform mesh with 13122 nodes, 6561 unique nodes, and 6400 elements -#fix_modify AtC extrinsic poisson_solver iterative -# boundary conditions -variable a equal $l-0.1 -variable a equal -1-0.1 -variable b equal $l+0.1 -variable b equal -1+0.1 -fix_modify AtC mesh create_nodeset bot -INF INF $a $b -INF INF -fix_modify AtC mesh create_nodeset bot -INF INF -1.1000000000000000888 $b -INF INF -fix_modify AtC mesh create_nodeset bot -INF INF -1.1000000000000000888 -0.9000000000000000222 -INF INF - ATC: created nodeset bot with 324 nodes -fix_modify AtC mesh create_nodeset rbc $a $b -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc -1.1000000000000000888 $b -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc -1.1000000000000000888 -0.9000000000000000222 -INF INF -INF INF - ATC: created nodeset rbc with 324 nodes -variable a equal $u-0.1 -variable a equal 1-0.1 -variable b equal $u+0.1 -variable b equal 1+0.1 -fix_modify AtC mesh create_nodeset top -INF INF $a $b -INF INF -fix_modify AtC mesh create_nodeset top -INF INF 0.9000000000000000222 $b -INF INF -fix_modify AtC mesh create_nodeset top -INF INF 0.9000000000000000222 1.1000000000000000888 -INF INF - ATC: created nodeset top with 324 nodes -fix_modify AtC mesh create_nodeset lbc $a $b -INF INF -INF INF -fix_modify AtC mesh create_nodeset lbc 0.9000000000000000222 $b -INF INF -INF INF -fix_modify AtC mesh create_nodeset lbc 0.9000000000000000222 1.1000000000000000888 -INF INF -INF INF - ATC: created nodeset lbc with 324 nodes -variable a equal -0.1 -variable b equal 0.1 -fix_modify AtC mesh create_nodeset origin -INF INF $a $b -INF INF -fix_modify AtC mesh create_nodeset origin -INF INF -0.10000000000000000555 $b -INF INF -fix_modify AtC mesh create_nodeset origin -INF INF -0.10000000000000000555 0.10000000000000000555 -INF INF - ATC: created nodeset origin with 648 nodes -variable a equal -2*$h -variable a equal -2*1 -variable b equal 2*$h -variable b equal 2*1 -variable a equal -8*$h -variable a equal -8*1 -variable b equal 8*$h -variable b equal 8*1 -fix_modify AtC mesh create_elementset wire -INF INF $a $b -INF INF -fix_modify AtC mesh create_elementset wire -INF INF -8 $b -INF INF -fix_modify AtC mesh create_elementset wire -INF INF -8 8 -INF INF - ATC: created elementset wire with 6400 elements -fix_modify AtC material wire C -# simplify -fix_modify AtC internal_quadrature off -fix_modify AtC control thermal none -fix_modify AtC extrinsic electron_integration explicit 1 -fix_modify AtC extrinsic poisson_solver iterative -ERROR: Illegal fix_modify command (../fix.cpp:104) diff --git a/examples/PACKAGES/atc/drift_diffusion/schrodinger-poisson2d_Jconstraint.screen b/examples/PACKAGES/atc/drift_diffusion/schrodinger-poisson2d_Jconstraint.screen deleted file mode 100644 index 2540d0454bf..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/schrodinger-poisson2d_Jconstraint.screen +++ /dev/null @@ -1,163 +0,0 @@ -LAMMPS (30 Aug 2013) -log schrodinger-poisson2d_Jconstraint.log -# physical parameters =========================== -variable T equal 300 -variable n0 equal 0.00007 -variable J0 equal 40.0 -variable Vs equal 1.0 -# geometric parameters =========================== -#variable Vg equal 1.0 -variable iter1 equal 4 -variable iter2 equal 25 -variable r equal 10 # run -variable nx equal 12 # elements in x -variable ny equal 12 # elements in y -variable nz equal 1 # elements in z -variable mx equal 4 # wire elements in x -variable my equal 3 # wire elements in y -variable n1 equal floor(${nx}/4) # number of elements in lower vaccuum -variable n1 equal floor(12/4) -variable n2 equal 3*${n1} # number of elements in lower vaccuum + wire -variable n2 equal 3*3 -variable hx equal 1.0 # mesh size in x -variable hy equal ${hx} # mesh size in y -variable hy equal 1 -variable l equal -${hx}*${nx} # box lower bound -variable l equal -1*${nx} -variable l equal -1*12 -variable u equal ${hx}*${nx} # box upper bound -variable u equal 1*${nx} -variable u equal 1*12 -variable w equal ${hy}*${my} -variable w equal 1*${my} -variable w equal 1*3 -variable q equal ${hx}*${mx} -variable q equal 1*${mx} -variable q equal 1*4 -variable y equal ${nx}+1-${mx} -variable y equal 12+1-${mx} -variable y equal 12+1-4 -variable w1 equal (-$w-$l)/($u-$l) -variable w1 equal (-3-$l)/($u-$l) -variable w1 equal (-3--12)/($u-$l) -variable w1 equal (-3--12)/(12-$l) -variable w1 equal (-3--12)/(12--12) -variable w2 equal 1-${w1} -variable w2 equal 1-0.375 -variable tol equal 0.01 -#================================================ -atom_style atomic -timestep 0.001 -boundary f f f -lattice fcc 1.0 -Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 -region BOX block ${l} ${u} ${l} ${u} 0 1 -region BOX block -12 ${u} ${l} ${u} 0 1 -region BOX block -12 12 ${l} ${u} 0 1 -region BOX block -12 12 -12 ${u} 0 1 -region BOX block -12 12 -12 12 0 1 -create_box 1 BOX -Created orthogonal box = (-19.0488 -19.0488 0) to (19.0488 19.0488 1.5874) - 2 by 2 by 1 MPI processor grid -mass * 12.01 -atom_modify sort 0 1 -fix AtC all atc drift_diffusion-schrodinger-slice SiVacuum_ddm_schrodinger.mat -Constructing ATC transfer (drift_diffusion-schrodinger-slice) with parameter file SiVacuum_ddm_schrodinger.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps - ATC: 2 materials defined from SiVacuum_ddm_schrodinger.mat - ATC: creating drift_diffusion extrinsic model - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps -[pharsalus:03148] *** Process received signal *** - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps - ATC: 2 materials defined from SiVacuum_ddm_schrodinger.mat - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps - ATC: 2 materials defined from SiVacuum_ddm_schrodinger.mat -fix_modify AtC mesh create ${nx} ${ny} ${nz} BOX f f p dy position-number-density 0 0 4.0 ${w1} ${n1} 1. ${w2} ${n2} 1. 1 ${ny} 4.0 -fix_modify AtC mesh create 12 ${ny} ${nz} BOX f f p dy position-number-density 0 0 4.0 ${w1} ${n1} 1. ${w2} ${n2} 1. 1 ${ny} 4.0 -fix_modify AtC mesh create 12 12 ${nz} BOX f f p dy position-number-density 0 0 4.0 ${w1} ${n1} 1. ${w2} ${n2} 1. 1 ${ny} 4.0 -fix_modify AtC mesh create 12 12 1 BOX f f p dy position-number-density 0 0 4.0 ${w1} ${n1} 1. ${w2} ${n2} 1. 1 ${ny} 4.0 -fix_modify AtC mesh create 12 12 1 BOX f f p dy position-number-density 0 0 4.0 0.375 ${n1} 1. ${w2} ${n2} 1. 1 ${ny} 4.0 -fix_modify AtC mesh create 12 12 1 BOX f f p dy position-number-density 0 0 4.0 0.375 3 1. ${w2} ${n2} 1. 1 ${ny} 4.0 -fix_modify AtC mesh create 12 12 1 BOX f f p dy position-number-density 0 0 4.0 0.375 3 1. 0.625 ${n2} 1. 1 ${ny} 4.0 -fix_modify AtC mesh create 12 12 1 BOX f f p dy position-number-density 0 0 4.0 0.375 3 1. 0.625 9 1. 1 ${ny} 4.0 -fix_modify AtC mesh create 12 12 1 BOX f f p dy position-number-density 0 0 4.0 0.375 3 1. 0.625 9 1. 1 12 4.0 -[pharsalus:03148] Signal: Segmentation fault (11) -[pharsalus:03148] Signal code: Address not mapped (1) -[pharsalus:03148] Failing at address: (nil) -[pharsalus:03149] *** Process received signal *** -[pharsalus:03149] Signal: Segmentation fault (11) -[pharsalus:03149] Signal code: Address not mapped (1) -[pharsalus:03149] Failing at address: (nil) -[pharsalus:03151] *** Process received signal *** -[pharsalus:03150] *** Process received signal *** -[pharsalus:03150] Signal: Segmentation fault (11) -[pharsalus:03150] Signal code: Address not mapped (1) -[pharsalus:03150] Failing at address: (nil) -[pharsalus:03151] Signal: Segmentation fault (11) -[pharsalus:03151] Signal code: Address not mapped (1) -[pharsalus:03151] Failing at address: (nil) -[pharsalus:03148] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:03148] [ 1] ../../../lmp_openmpi(_ZN3ATC9FE_Engine6modifyEiPPc+0x9d7) [0xae409f] -[pharsalus:03148] [ 2] ../../../lmp_openmpi(_ZN3ATC10ATC_Method6modifyEiPPc+0x5e) [0xa9f036] -[pharsalus:03148] [ 3] ../../../lmp_openmpi(_ZN3ATC12ATC_Coupling6modifyEiPPc+0x1c37) [0xbb3b0d] -[pharsalus:03148] [ 4] ../../../lmp_openmpi(_ZN3ATC18ATC_CouplingEnergy6modifyEiPPc+0x30f) [0xa7c631] -[pharsalus:03148] [ 5] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x1d) [0x696fad] -[pharsalus:03148] [ 6] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x691659] -[pharsalus:03148] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79fe8b] -[pharsalus:03148] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] -[pharsalus:03148] [ 9] ../../../lmp_openmpi(main+0x49) [0x7af929] -[pharsalus:03148] [10] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:03148] [11] ../../../lmp_openmpi() [0x53b429] -[pharsalus:03148] *** End of error message *** -[pharsalus:03149] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:03150] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:03150] [ 1] ../../../lmp_openmpi(_ZN3ATC9FE_Engine6modifyEiPPc+0x9d7) [0xae409f] -[pharsalus:03150] [ 2] ../../../lmp_openmpi(_ZN3ATC10ATC_Method6modifyEiPPc+0x5e) [0xa9f036] -[pharsalus:03150] [ 3] ../../../lmp_openmpi(_ZN3ATC12ATC_Coupling6modifyEiPPc+0x1c37) [0xbb3b0d] -[pharsalus:03150] [ 4] ../../../lmp_openmpi(_ZN3ATC18ATC_CouplingEnergy6modifyEiPPc+0x30f) [0xa7c631] -[pharsalus:03150] [ 5] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x1d) [0x696fad] -[pharsalus:03150] [ 6] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x691659] -[pharsalus:03150] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79fe8b] -[pharsalus:03150] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] -[pharsalus:03150] [ 9] ../../../lmp_openmpi(main+0x49) [0x7af929] -[pharsalus:03150] [10] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:03150] [11] ../../../lmp_openmpi() [0x53b429] -[pharsalus:03150] *** End of error message *** -[pharsalus:03151] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:03149] [ 1] ../../../lmp_openmpi(_ZN3ATC9FE_Engine6modifyEiPPc+0x9d7) [0xae409f] -[pharsalus:03149] [ 2] ../../../lmp_openmpi(_ZN3ATC10ATC_Method6modifyEiPPc+0x5e) [0xa9f036] -[pharsalus:03149] [ 3] ../../../lmp_openmpi(_ZN3ATC12ATC_Coupling6modifyEiPPc+0x1c37) [0xbb3b0d] -[pharsalus:03149] [ 4] ../../../lmp_openmpi(_ZN3ATC18ATC_CouplingEnergy6modifyEiPPc+0x30f) [0xa7c631] -[pharsalus:03149] [ 5] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x1d) [0x696fad] -[pharsalus:03149] [ 6] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x691659] -[pharsalus:03149] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79fe8b] -[pharsalus:03149] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] -[pharsalus:03149] [ 9] ../../../lmp_openmpi(main+0x49) [0x7af929] -[pharsalus:03149] [10] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:03149] [11] ../../../lmp_openmpi() [0x53b429] -[pharsalus:03149] *** End of error message *** -[pharsalus:03151] [ 1] ../../../lmp_openmpi(_ZN3ATC9FE_Engine6modifyEiPPc+0x9d7) [0xae409f] -[pharsalus:03151] [ 2] ../../../lmp_openmpi(_ZN3ATC10ATC_Method6modifyEiPPc+0x5e) [0xa9f036] -[pharsalus:03151] [ 3] ../../../lmp_openmpi(_ZN3ATC12ATC_Coupling6modifyEiPPc+0x1c37) [0xbb3b0d] -[pharsalus:03151] [ 4] ../../../lmp_openmpi(_ZN3ATC18ATC_CouplingEnergy6modifyEiPPc+0x30f) [0xa7c631] -[pharsalus:03151] [ 5] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x1d) [0x696fad] -[pharsalus:03151] [ 6] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x691659] -[pharsalus:03151] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79fe8b] -[pharsalus:03151] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] -[pharsalus:03151] [ 9] ../../../lmp_openmpi(main+0x49) [0x7af929] -[pharsalus:03151] [10] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:03151] [11] ../../../lmp_openmpi() [0x53b429] -[pharsalus:03151] *** End of error message *** --------------------------------------------------------------------------- -mpirun noticed that process rank 1 with PID 3149 on node pharsalus exited on signal 11 (Segmentation fault). --------------------------------------------------------------------------- diff --git a/examples/PACKAGES/atc/drift_diffusion/schrodinger-poisson2d_convective.screen b/examples/PACKAGES/atc/drift_diffusion/schrodinger-poisson2d_convective.screen deleted file mode 100644 index c9e89985c23..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/schrodinger-poisson2d_convective.screen +++ /dev/null @@ -1,220 +0,0 @@ -LAMMPS (30 Aug 2013) -#variable iter equal 2 # need two for potential to affect density -variable iter1 equal 4 # NOTE <<<< -variable iter2 equal 25 # NOTE <<<< -variable r equal 1 -variable nx equal 12 # 30 40 10 -variable mx equal 4 # 4 2 -#variable ny equal ${nx} -variable ny equal 12 # 30 40 -variable my equal 8 # 12 6 -variable nz equal 1 -variable hx equal 1.0 -variable hy equal ${hx}*${nx}/${ny} -variable hy equal 1*${nx}/${ny} -variable hy equal 1*12/${ny} -variable hy equal 1*12/12 -variable l equal -${hx}*${nx} -variable l equal -1*${nx} -variable l equal -1*12 -variable u equal ${hx}*${nx} -variable u equal 1*${nx} -variable u equal 1*12 -variable w equal ${hy}*${my} -variable w equal 1*${my} -variable w equal 1*8 -variable q equal ${hx}*${mx} -variable q equal 1*${mx} -variable q equal 1*4 -variable y equal ${nx}+1-${mx} -variable y equal 12+1-${mx} -variable y equal 12+1-4 -variable T equal 300 -variable S equal 1 -variable n0 equal 0.00007 -variable v0 equal 1000.0 -variable J0 equal ${n0}*${v0} -variable J0 equal 6.9999999999999993868e-05*${v0} -variable J0 equal 6.9999999999999993868e-05*1000 -print "prescribed flux: ${J0}" -prescribed flux: 0.069999999999999992784 -variable Vs equal 1.0 -#variable Vg equal 1.0 # 10.0 0.0 -variable tol equal 0.01 -################################################# -atom_style atomic -timestep 0.001 -boundary f f f -lattice fcc 1.0 -Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 -region BOX block ${l} ${u} ${l} ${u} 0 1 -region BOX block -12 ${u} ${l} ${u} 0 1 -region BOX block -12 12 ${l} ${u} 0 1 -region BOX block -12 12 -12 ${u} 0 1 -region BOX block -12 12 -12 12 0 1 -create_box 1 BOX -Created orthogonal box = (-19.0488 -19.0488 0) to (19.0488 19.0488 1.5874) - 2 by 2 by 1 MPI processor grid -mass * 12.01 -atom_modify sort 0 1 -# ID group atc PhysicsType ParameterFile -fix AtC all atc convective_drift_diffusion-schrodinger SiVacuum_cddm_schrodinger.mat -ATC: constructing convective_drift_diffusion-schrodinger coupling with parameter file SiVacuum_cddm_schrodinger.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps - ATC: 2 materials defined from SiVacuum_cddm_schrodinger.mat - ATC: creating convective_drift_diffusion extrinsic model - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps - ATC: 2 materials defined from SiVacuum_cddm_schrodinger.mat - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps - ATC: 2 materials defined from SiVacuum_cddm_schrodinger.mat - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps - ATC: 2 materials defined from SiVacuum_cddm_schrodinger.mat -# ID part keywords nx ny nz region -fix_modify AtC mesh create ${nx} ${ny} ${nz} BOX f f p -fix_modify AtC mesh create 12 ${ny} ${nz} BOX f f p -fix_modify AtC mesh create 12 12 ${nz} BOX f f p -fix_modify AtC mesh create 12 12 1 BOX f f p - ATC: created uniform mesh with 338 nodes, 169 unique nodes, and 144 elements -# surfaces & regions -variable a equal $l-${tol} -variable a equal -12-${tol} -variable a equal -12-0.010000000000000000208 -variable b equal $l+$q+${tol} -variable b equal -12+$q+${tol} -variable b equal -12+4+${tol} -variable b equal -12+4+0.010000000000000000208 -variable c equal -$w-${tol} -variable c equal -8-${tol} -variable c equal -8-0.010000000000000000208 -variable d equal $w+${tol} -variable d equal 8+${tol} -variable d equal 8+0.010000000000000000208 -variable e equal $l+$q-${tol} -variable e equal -12+$q-${tol} -variable e equal -12+4-${tol} -variable e equal -12+4-0.010000000000000000208 -fix_modify AtC mesh create_nodeset bot -INF INF $a $b -INF INF -fix_modify AtC mesh create_nodeset bot -INF INF -12.009999999999999787 $b -INF INF -fix_modify AtC mesh create_nodeset bot -INF INF -12.009999999999999787 -7.9900000000000002132 -INF INF - ATC: created nodeset bot with 39 nodes -fix_modify AtC mesh create_nodeset lbc $a $b -INF INF -INF INF -fix_modify AtC mesh create_nodeset lbc -12.009999999999999787 $b -INF INF -INF INF -fix_modify AtC mesh create_nodeset lbc -12.009999999999999787 -7.9900000000000002132 -INF INF -INF INF - ATC: created nodeset lbc with 39 nodes -variable a equal $u-$q-${tol} -variable a equal 12-$q-${tol} -variable a equal 12-4-${tol} -variable a equal 12-4-0.010000000000000000208 -variable b equal $u+${tol} -variable b equal 12+${tol} -variable b equal 12+0.010000000000000000208 -variable e equal $u-$q+${tol} -variable e equal 12-$q+${tol} -variable e equal 12-4+${tol} -variable e equal 12-4+0.010000000000000000208 -fix_modify AtC mesh create_nodeset top -INF INF $a $b -INF INF -fix_modify AtC mesh create_nodeset top -INF INF 7.9900000000000002132 $b -INF INF -fix_modify AtC mesh create_nodeset top -INF INF 7.9900000000000002132 12.009999999999999787 -INF INF - ATC: created nodeset top with 39 nodes -fix_modify AtC mesh create_nodeset rbc $a $b -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 7.9900000000000002132 $b -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 7.9900000000000002132 12.009999999999999787 -INF INF -INF INF - ATC: created nodeset rbc with 39 nodes -variable a equal -$w-${tol} -variable a equal -8-${tol} -variable a equal -8-0.010000000000000000208 -variable b equal $w+${tol} -variable b equal 8+${tol} -variable b equal 8+0.010000000000000000208 -variable c equal $l+$q-${tol} -variable c equal -12+$q-${tol} -variable c equal -12+4-${tol} -variable c equal -12+4-0.010000000000000000208 -variable d equal $u-$q+${tol} -variable d equal 12-$q+${tol} -variable d equal 12-4+${tol} -variable d equal 12-4+0.010000000000000000208 -fix_modify AtC mesh create_elementset wire $c $d $a $b -INF INF -fix_modify AtC mesh create_elementset wire -8.0099999999999997868 $d $a $b -INF INF -fix_modify AtC mesh create_elementset wire -8.0099999999999997868 8.0099999999999997868 $a $b -INF INF -fix_modify AtC mesh create_elementset wire -8.0099999999999997868 8.0099999999999997868 -8.0099999999999997868 $b -INF INF -fix_modify AtC mesh create_elementset wire -8.0099999999999997868 8.0099999999999997868 -8.0099999999999997868 8.0099999999999997868 -INF INF - ATC: created elementset wire with 64 elements -fix_modify AtC mesh create_nodeset wire $c $d $a $b -INF INF -fix_modify AtC mesh create_nodeset wire -8.0099999999999997868 $d $a $b -INF INF -fix_modify AtC mesh create_nodeset wire -8.0099999999999997868 8.0099999999999997868 $a $b -INF INF -fix_modify AtC mesh create_nodeset wire -8.0099999999999997868 8.0099999999999997868 -8.0099999999999997868 $b -INF INF -fix_modify AtC mesh create_nodeset wire -8.0099999999999997868 8.0099999999999997868 -8.0099999999999997868 8.0099999999999997868 -INF INF - ATC: created nodeset wire with 81 nodes -variable e equal $c+2*${tol} -variable e equal -8.0099999999999997868+2*${tol} -variable e equal -8.0099999999999997868+2*0.010000000000000000208 -variable f equal $c+${tol} -variable f equal -8.0099999999999997868+${tol} -variable f equal -8.0099999999999997868+0.010000000000000000208 -fix_modify AtC mesh create_nodeset lwire $c $e $a $b -INF INF -fix_modify AtC mesh create_nodeset lwire -8.0099999999999997868 $e $a $b -INF INF -fix_modify AtC mesh create_nodeset lwire -8.0099999999999997868 -7.9900000000000002132 $a $b -INF INF -fix_modify AtC mesh create_nodeset lwire -8.0099999999999997868 -7.9900000000000002132 -8.0099999999999997868 $b -INF INF -fix_modify AtC mesh create_nodeset lwire -8.0099999999999997868 -7.9900000000000002132 -8.0099999999999997868 8.0099999999999997868 -INF INF - ATC: created nodeset lwire with 9 nodes -fix_modify AtC mesh create_faceset lwire $f INF $a $b -INF INF -fix_modify AtC mesh create_faceset lwire -8 INF $a $b -INF INF -fix_modify AtC mesh create_faceset lwire -8 INF -8.0099999999999997868 $b -INF INF -fix_modify AtC mesh create_faceset lwire -8 INF -8.0099999999999997868 8.0099999999999997868 -INF INF - ATC: created faceset lwire with 8 faces -variable e equal $d-2*${tol} -variable e equal 8.0099999999999997868-2*${tol} -variable e equal 8.0099999999999997868-2*0.010000000000000000208 -variable f equal $d-${tol} -variable f equal 8.0099999999999997868-${tol} -variable f equal 8.0099999999999997868-0.010000000000000000208 -fix_modify AtC mesh create_nodeset rwire $e $d $a $b -INF INF -fix_modify AtC mesh create_nodeset rwire 7.9900000000000002132 $d $a $b -INF INF -fix_modify AtC mesh create_nodeset rwire 7.9900000000000002132 8.0099999999999997868 $a $b -INF INF -fix_modify AtC mesh create_nodeset rwire 7.9900000000000002132 8.0099999999999997868 -8.0099999999999997868 $b -INF INF -fix_modify AtC mesh create_nodeset rwire 7.9900000000000002132 8.0099999999999997868 -8.0099999999999997868 8.0099999999999997868 -INF INF - ATC: created nodeset rwire with 9 nodes -fix_modify AtC mesh create_faceset rwire -INF $f $a $b -INF INF -fix_modify AtC mesh create_faceset rwire -INF 8 $a $b -INF INF -fix_modify AtC mesh create_faceset rwire -INF 8 -8.0099999999999997868 $b -INF INF -fix_modify AtC mesh create_faceset rwire -INF 8 -8.0099999999999997868 8.0099999999999997868 -INF INF - ATC: created faceset rwire with 8 faces -variable e equal $a+2*${tol} -variable e equal -8.0099999999999997868+2*${tol} -variable e equal -8.0099999999999997868+2*0.010000000000000000208 -fix_modify AtC mesh create_nodeset bwire $c $d $a $e -INF INF -fix_modify AtC mesh create_nodeset bwire -8.0099999999999997868 $d $a $e -INF INF -fix_modify AtC mesh create_nodeset bwire -8.0099999999999997868 8.0099999999999997868 $a $e -INF INF -fix_modify AtC mesh create_nodeset bwire -8.0099999999999997868 8.0099999999999997868 -8.0099999999999997868 $e -INF INF -fix_modify AtC mesh create_nodeset bwire -8.0099999999999997868 8.0099999999999997868 -8.0099999999999997868 -7.9900000000000002132 -INF INF - ATC: created nodeset bwire with 9 nodes -variable e equal $b-2*${tol} -variable e equal 8.0099999999999997868-2*${tol} -variable e equal 8.0099999999999997868-2*0.010000000000000000208 -fix_modify AtC mesh create_nodeset twire $c $d $e $b -INF INF -fix_modify AtC mesh create_nodeset twire -8.0099999999999997868 $d $e $b -INF INF -fix_modify AtC mesh create_nodeset twire -8.0099999999999997868 8.0099999999999997868 $e $b -INF INF -fix_modify AtC mesh create_nodeset twire -8.0099999999999997868 8.0099999999999997868 7.9900000000000002132 $b -INF INF -fix_modify AtC mesh create_nodeset twire -8.0099999999999997868 8.0099999999999997868 7.9900000000000002132 8.0099999999999997868 -INF INF - ATC: created nodeset twire with 9 nodes -# new material -fix_modify AtC material wire Si -# simplify -fix_modify AtC extrinsic one_dimensional x wire $y -fix_modify AtC extrinsic one_dimensional x wire 9 -ERROR: Illegal fix_modify command (../fix.cpp:104) diff --git a/examples/PACKAGES/atc/drift_diffusion/schrodinger-poisson2d_noatoms.screen b/examples/PACKAGES/atc/drift_diffusion/schrodinger-poisson2d_noatoms.screen deleted file mode 100644 index 7fabdd9d411..00000000000 --- a/examples/PACKAGES/atc/drift_diffusion/schrodinger-poisson2d_noatoms.screen +++ /dev/null @@ -1,192 +0,0 @@ -LAMMPS (30 Aug 2013) -#variable iter equal 2 # need two for potential to affect density -variable iter equal 1 # NOTE <<<< -variable r equal 1 -variable nx equal 30 # 30 # 40 10 -variable mx equal 4 # 4 2 -#variable ny equal ${nx} -variable ny equal 30 # 40 -variable my equal 12 # 6 -variable nz equal 1 -variable hx equal 1.0 -variable hy equal ${hx}*${nx}/${ny} -variable hy equal 1*${nx}/${ny} -variable hy equal 1*30/${ny} -variable hy equal 1*30/30 -variable l equal -${hx}*${nx} -variable l equal -1*${nx} -variable l equal -1*30 -variable u equal ${hx}*${nx} -variable u equal 1*${nx} -variable u equal 1*30 -variable w equal ${hy}*${my} -variable w equal 1*${my} -variable w equal 1*12 -variable q equal ${hx}*${mx} -variable q equal 1*${mx} -variable q equal 1*4 -variable y equal ${nx}+1-${mx} -variable y equal 30+1-${mx} -variable y equal 30+1-4 -variable T equal 300 -variable E equal 0.1 -variable S equal 1 -variable n0 equal 0.01 -variable V equal 5. -variable tol equal 0.01 -################################################# -atom_style atomic -timestep 0.001 -boundary f f f -lattice fcc 1.0 -Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 -region BOX block ${l} ${u} ${l} ${u} 0 1 -region BOX block -30 ${u} ${l} ${u} 0 1 -region BOX block -30 30 ${l} ${u} 0 1 -region BOX block -30 30 -30 ${u} 0 1 -region BOX block -30 30 -30 30 0 1 -create_box 1 BOX -Created orthogonal box = (-47.622 -47.622 0) to (47.622 47.622 1.5874) - 2 by 2 by 1 MPI processor grid -mass * 12.01 -atom_modify sort 0 1 -# ID group atc PhysicsType ParameterFile -fix AtC all atc drift_diffusion-schrodinger-slice SiVacuum_ddm_schrodinger.mat -Constructing ATC transfer (drift_diffusion-schrodinger-slice) with parameter file SiVacuum_ddm_schrodinger.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps - ATC: 2 materials defined from SiVacuum_ddm_schrodinger.mat - ATC: creating drift_diffusion extrinsic model - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps - ATC: 2 materials defined from SiVacuum_ddm_schrodinger.mat - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps - ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e - ATC: WARNING: material units metal do not match lammps - ATC: 2 materials defined from SiVacuum_ddm_schrodinger.mat -# ID part keywords nx ny nz region -fix_modify AtC mesh create ${nx} ${ny} ${nz} BOX f f p -fix_modify AtC mesh create 30 ${ny} ${nz} BOX f f p -fix_modify AtC mesh create 30 30 ${nz} BOX f f p -fix_modify AtC mesh create 30 30 1 BOX f f p - ATC: created uniform mesh with 1922 nodes, 961 unique nodes, and 900 elements -# surfaces & regions -variable a equal $l-${tol} -variable a equal -30-${tol} -variable a equal -30-0.010000000000000000208 -variable b equal $l+$q+${tol} -variable b equal -30+$q+${tol} -variable b equal -30+4+${tol} -variable b equal -30+4+0.010000000000000000208 -variable c equal -$w-${tol} -variable c equal -12-${tol} -variable c equal -12-0.010000000000000000208 -variable d equal $w+${tol} -variable d equal 12+${tol} -variable d equal 12+0.010000000000000000208 -variable e equal $l+$q-${tol} -variable e equal -30+$q-${tol} -variable e equal -30+4-${tol} -variable e equal -30+4-0.010000000000000000208 -fix_modify AtC mesh create_nodeset bot -INF INF $a $b -INF INF -fix_modify AtC mesh create_nodeset bot -INF INF -30.010000000000001563 $b -INF INF -fix_modify AtC mesh create_nodeset bot -INF INF -30.010000000000001563 -25.989999999999998437 -INF INF - ATC: created nodeset bot with 93 nodes -fix_modify AtC mesh create_nodeset lbc $a $b -INF INF -INF INF -fix_modify AtC mesh create_nodeset lbc -30.010000000000001563 $b -INF INF -INF INF -fix_modify AtC mesh create_nodeset lbc -30.010000000000001563 -25.989999999999998437 -INF INF -INF INF - ATC: created nodeset lbc with 93 nodes -variable a equal $u-$q-${tol} -variable a equal 30-$q-${tol} -variable a equal 30-4-${tol} -variable a equal 30-4-0.010000000000000000208 -variable b equal $u+${tol} -variable b equal 30+${tol} -variable b equal 30+0.010000000000000000208 -variable e equal $u-$q+${tol} -variable e equal 30-$q+${tol} -variable e equal 30-4+${tol} -variable e equal 30-4+0.010000000000000000208 -fix_modify AtC mesh create_nodeset top -INF INF $a $b -INF INF -fix_modify AtC mesh create_nodeset top -INF INF 25.989999999999998437 $b -INF INF -fix_modify AtC mesh create_nodeset top -INF INF 25.989999999999998437 30.010000000000001563 -INF INF - ATC: created nodeset top with 93 nodes -fix_modify AtC mesh create_nodeset rbc $a $b -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 25.989999999999998437 $b -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 25.989999999999998437 30.010000000000001563 -INF INF -INF INF - ATC: created nodeset rbc with 93 nodes -variable a equal -$w-${tol} -variable a equal -12-${tol} -variable a equal -12-0.010000000000000000208 -variable b equal $w+${tol} -variable b equal 12+${tol} -variable b equal 12+0.010000000000000000208 -variable c equal $l+$q-${tol} -variable c equal -30+$q-${tol} -variable c equal -30+4-${tol} -variable c equal -30+4-0.010000000000000000208 -variable d equal $u-$q+${tol} -variable d equal 30-$q+${tol} -variable d equal 30-4+${tol} -variable d equal 30-4+0.010000000000000000208 -fix_modify AtC mesh create_elementset wire $c $d $a $b -INF INF -fix_modify AtC mesh create_elementset wire -26.010000000000001563 $d $a $b -INF INF -fix_modify AtC mesh create_elementset wire -26.010000000000001563 26.010000000000001563 $a $b -INF INF -fix_modify AtC mesh create_elementset wire -26.010000000000001563 26.010000000000001563 -12.009999999999999787 $b -INF INF -fix_modify AtC mesh create_elementset wire -26.010000000000001563 26.010000000000001563 -12.009999999999999787 12.009999999999999787 -INF INF - ATC: created elementset wire with 312 elements -fix_modify AtC mesh create_nodeset wire $c $d $a $b -INF INF -fix_modify AtC mesh create_nodeset wire -26.010000000000001563 $d $a $b -INF INF -fix_modify AtC mesh create_nodeset wire -26.010000000000001563 26.010000000000001563 $a $b -INF INF -fix_modify AtC mesh create_nodeset wire -26.010000000000001563 26.010000000000001563 -12.009999999999999787 $b -INF INF -fix_modify AtC mesh create_nodeset wire -26.010000000000001563 26.010000000000001563 -12.009999999999999787 12.009999999999999787 -INF INF - ATC: created nodeset wire with 351 nodes -variable e equal $c+2*${tol} -variable e equal -26.010000000000001563+2*${tol} -variable e equal -26.010000000000001563+2*0.010000000000000000208 -fix_modify AtC mesh create_nodeset lwire $c $e $a $b -INF INF -fix_modify AtC mesh create_nodeset lwire -26.010000000000001563 $e $a $b -INF INF -fix_modify AtC mesh create_nodeset lwire -26.010000000000001563 -25.99000000000000199 $a $b -INF INF -fix_modify AtC mesh create_nodeset lwire -26.010000000000001563 -25.99000000000000199 -12.009999999999999787 $b -INF INF -fix_modify AtC mesh create_nodeset lwire -26.010000000000001563 -25.99000000000000199 -12.009999999999999787 12.009999999999999787 -INF INF - ATC: created nodeset lwire with 13 nodes -variable e equal $d-2*${tol} -variable e equal 26.010000000000001563-2*${tol} -variable e equal 26.010000000000001563-2*0.010000000000000000208 -fix_modify AtC mesh create_nodeset rwire $e $d $a $b -INF INF -fix_modify AtC mesh create_nodeset rwire 25.99000000000000199 $d $a $b -INF INF -fix_modify AtC mesh create_nodeset rwire 25.99000000000000199 26.010000000000001563 $a $b -INF INF -fix_modify AtC mesh create_nodeset rwire 25.99000000000000199 26.010000000000001563 -12.009999999999999787 $b -INF INF -fix_modify AtC mesh create_nodeset rwire 25.99000000000000199 26.010000000000001563 -12.009999999999999787 12.009999999999999787 -INF INF - ATC: created nodeset rwire with 13 nodes -variable e equal $a+2*${tol} -variable e equal -12.009999999999999787+2*${tol} -variable e equal -12.009999999999999787+2*0.010000000000000000208 -fix_modify AtC mesh create_nodeset bwire $c $d $a $e -INF INF -fix_modify AtC mesh create_nodeset bwire -26.010000000000001563 $d $a $e -INF INF -fix_modify AtC mesh create_nodeset bwire -26.010000000000001563 26.010000000000001563 $a $e -INF INF -fix_modify AtC mesh create_nodeset bwire -26.010000000000001563 26.010000000000001563 -12.009999999999999787 $e -INF INF -fix_modify AtC mesh create_nodeset bwire -26.010000000000001563 26.010000000000001563 -12.009999999999999787 -11.990000000000000213 -INF INF - ATC: created nodeset bwire with 27 nodes -variable e equal $b-2*${tol} -variable e equal 12.009999999999999787-2*${tol} -variable e equal 12.009999999999999787-2*0.010000000000000000208 -fix_modify AtC mesh create_nodeset twire $c $d $e $b -INF INF -fix_modify AtC mesh create_nodeset twire -26.010000000000001563 $d $e $b -INF INF -fix_modify AtC mesh create_nodeset twire -26.010000000000001563 26.010000000000001563 $e $b -INF INF -fix_modify AtC mesh create_nodeset twire -26.010000000000001563 26.010000000000001563 11.990000000000000213 $b -INF INF -fix_modify AtC mesh create_nodeset twire -26.010000000000001563 26.010000000000001563 11.990000000000000213 12.009999999999999787 -INF INF - ATC: created nodeset twire with 27 nodes -# new material -fix_modify AtC material wire Si -# simplify -fix_modify AtC extrinsic one_dimensional x wire $y -fix_modify AtC extrinsic one_dimensional x wire 27 -ERROR: Illegal fix_modify command (../fix.cpp:104) diff --git a/examples/PACKAGES/atc/elastic/Ar_CauchyBorn.mat b/examples/PACKAGES/atc/elastic/Ar_CauchyBorn.mat deleted file mode 100644 index b139841b6a1..00000000000 --- a/examples/PACKAGES/atc/elastic/Ar_CauchyBorn.mat +++ /dev/null @@ -1,8 +0,0 @@ -material Ar real - stress cauchy-born - pair_style lj/cut 13.5 #pair_style lj/cut r_cut - pair_coeff 0.238 3.405 #pair_coeff epsilon sigma - end - mass_density - body_force -end diff --git a/examples/PACKAGES/atc/elastic/Ar_CauchyBornLinear.mat b/examples/PACKAGES/atc/elastic/Ar_CauchyBornLinear.mat deleted file mode 100644 index 9f58245fc0d..00000000000 --- a/examples/PACKAGES/atc/elastic/Ar_CauchyBornLinear.mat +++ /dev/null @@ -1,9 +0,0 @@ -material Ar real - stress cauchy-born - pair_style lj/cut 13.5 #pair_style lj/cut r_cut - pair_coeff 0.238 3.405 #pair_coeff epsilon sigma - linear - end - mass_density - body_force -end diff --git a/examples/PACKAGES/atc/elastic/Ar_damped.mat b/examples/PACKAGES/atc/elastic/Ar_damped.mat deleted file mode 100644 index e5e226f2d67..00000000000 --- a/examples/PACKAGES/atc/elastic/Ar_damped.mat +++ /dev/null @@ -1,37 +0,0 @@ -material Ar metal -stress linear - modulus 0.00025e6 - possions_ratio 0.25 -end -mass_density constant - density 1.01202 -end -body_force -end - -material cubic metal -stress cubic - c11 0.00030e6 - c12 0.00010e6 - c44 0.00010e6 -end -mass_density constant - density 1.01202 -end -body_force viscous - gamma 1e0 -end -end - -material damped metal -stress damped_cubic - c11 0.00030e6 - c12 0.00010e6 - c44 0.00010e6 - gamma 0.1e3 -end -mass_density constant - density 1.01202 -end -body_force -end diff --git a/examples/PACKAGES/atc/elastic/Ar_elastic.mat b/examples/PACKAGES/atc/elastic/Ar_elastic.mat deleted file mode 100644 index 0db960291d4..00000000000 --- a/examples/PACKAGES/atc/elastic/Ar_elastic.mat +++ /dev/null @@ -1,29 +0,0 @@ -material Ar real -stress linear - modulus 0.00025 - possions_ratio 0.25 -end -mass_density -body_force -end - -material cubic real -stress cubic - c11 0.00030 - c12 0.00010 - c44 0.00010 -end -mass_density -body_force -end - -material damped real -stress damped_cubic - c11 0.00030 - c12 0.00010 - c44 0.00010 - gamma 0.1 -end -mass_density -body_force -end diff --git a/examples/PACKAGES/atc/elastic/Ar_thermo_elastic.mat b/examples/PACKAGES/atc/elastic/Ar_thermo_elastic.mat deleted file mode 100644 index 3862e7b3db4..00000000000 --- a/examples/PACKAGES/atc/elastic/Ar_thermo_elastic.mat +++ /dev/null @@ -1,11 +0,0 @@ -material Ar real - stress linear - modulus 0.00025 - possions_ratio 0.25 - end - heat_flux linear - conductivity .00000000168 - end - mass_density - body_force -end diff --git a/examples/PACKAGES/atc/elastic/Au_elastic.mat b/examples/PACKAGES/atc/elastic/Au_elastic.mat deleted file mode 100644 index 19c7a2c912f..00000000000 --- a/examples/PACKAGES/atc/elastic/Au_elastic.mat +++ /dev/null @@ -1,18 +0,0 @@ -material Au metal - stress cauchy-born - pair_style eam - #linear - end - mass_density - body_force -end - -material Au_cubic metal - stress cubic - c11 11020.5189657531 - c12 9575.20500303137 - c44 2709.96368010322 - end - mass_density - body_force -end diff --git a/examples/PACKAGES/atc/elastic/Au_u3.eam b/examples/PACKAGES/atc/elastic/Au_u3.eam deleted file mode 120000 index 2ace8a41627..00000000000 --- a/examples/PACKAGES/atc/elastic/Au_u3.eam +++ /dev/null @@ -1 +0,0 @@ -../../../../potentials/Au_u3.eam \ No newline at end of file diff --git a/examples/PACKAGES/atc/elastic/CNT.mat b/examples/PACKAGES/atc/elastic/CNT.mat deleted file mode 100644 index 2832079c899..00000000000 --- a/examples/PACKAGES/atc/elastic/CNT.mat +++ /dev/null @@ -1,1315 +0,0 @@ -material CNT0 metal -stress linear - modulus 0.00025 - possions_ratio 0.25 -end -electric_field linear - permittivity 1.0 -end -electron_density interpolation - number_of_points 3 - 0 0 -1.e-4 - 1.e0 -1.e-4 -1.e-4 - 2.e0 -2.e-4 -1.e-4 -end -mass_density -body_force -end -################################## -material CNT1 metal -stress linear - modulus 0.00025 - possions_ratio 0.25 -end -electric_field linear - permittivity 1.0 -end -electron_density linear - coefficient -1.e-4 -end -mass_density -body_force -end -################################## -material CNT2 metal -stress linear - modulus 0.00025 - possions_ratio 0.25 -end -electric_field linear - permittivity 1.0 -end -electron_density exponential - intrinsic_concentration -1.e-4 - intrinsic_energy 0.2 - reference_temperature 300 -end -mass_density -body_force -end -################################## -material CNT-quadratic metal -stress linear - modulus 0.00025 - possions_ratio 0.25 -end -electric_field linear - permittivity 1.0 -end -electron_density interpolation - number_of_points 3 - 0 0 0 - 1 -1 -2 - 2 -4 -4 -end -mass_density -body_force -end -################################## -material CNT-exp metal -stress linear - modulus 0.00025 - possions_ratio 0.25 -end -electric_field linear - permittivity 1.0 -end -electron_density interpolation - scale 1. - number_of_points 101 -0. 4.36668307825e-08 1.68910652168e-06 -0.030038331567317274 1.39563824966e-07 5.39856368588e-06 -0.06007666313463455 4.46060794658e-07 1.72543824184e-05 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0.06699253495579996 -2.997825490418264 0.146396660589 0.06695976550237548 -3.0008293235749957 0.146597698655 0.0669271745261616 -3.0038331567317273 0.146798639354 0.06689476057276483 -end -mass_density -body_force -end diff --git a/examples/PACKAGES/atc/elastic/CNT_electrostatic.mat b/examples/PACKAGES/atc/elastic/CNT_electrostatic.mat deleted file mode 100644 index 2f7750bc1b6..00000000000 --- a/examples/PACKAGES/atc/elastic/CNT_electrostatic.mat +++ /dev/null @@ -1,18 +0,0 @@ -material CNT metal -stress linear - modulus 0.00025 - possions_ratio 0.25 -end -electric_field linear -permittivity 1.0 -end -##electron_density identity -##end -mass_density -#electron_density exponential -# intrinsic_concentration 0.0001 -# intrinsic_energy 1.0 -# reference_temperature 300 -#end -body_force -end diff --git a/examples/PACKAGES/atc/elastic/CNT_electrostatic2.mat b/examples/PACKAGES/atc/elastic/CNT_electrostatic2.mat deleted file mode 100644 index 552edb2f6ff..00000000000 --- a/examples/PACKAGES/atc/elastic/CNT_electrostatic2.mat +++ /dev/null @@ -1,21 +0,0 @@ -material CNT metal -stress linear - modulus 0.0 - possions_ratio 0.25 -end -electric_field linear - permittivity 1.0 -end -electron_density linear - coefficient -1.e-2 # NOTE will not converge with +0.01, try smaller pos - #coefficient 1.e-2 # NOTE will not converge with +0.01, try smaller pos -end -mass_density -#electron_density interpolation -# number_of_points 3 -# 0 0 1.e-4 -# 1.e0 1.e-4 1.e-4 -# 3.e0 3.e-4 1.e-4 -#end -body_force -end diff --git a/examples/PACKAGES/atc/elastic/CNT_id.mat b/examples/PACKAGES/atc/elastic/CNT_id.mat deleted file mode 100644 index 53c0db6e2a6..00000000000 --- a/examples/PACKAGES/atc/elastic/CNT_id.mat +++ /dev/null @@ -1,11 +0,0 @@ -material CNT0 metal -stress linear - modulus 0.00025 - possions_ratio 0.25 -end -electric_field linear - permittivity 1.0 -end -mass_density -body_force -end diff --git a/examples/PACKAGES/atc/elastic/bar1d.screen b/examples/PACKAGES/atc/elastic/bar1d.screen deleted file mode 100644 index 16eeeade35c..00000000000 --- a/examples/PACKAGES/atc/elastic/bar1d.screen +++ /dev/null @@ -1,270 +0,0 @@ -LAMMPS (30 Aug 2013) - -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 - -# create atoms -region simRegion block -12 12 -3 3 -3 3 -region atomRegion block -9 9 -3 3 -3 3 -region mdRegion block -8 8 -3 3 -3 3 -boundary f p p -create_box 1 simRegion -Created orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215) - 4 by 1 by 1 MPI processor grid -create_atoms 1 region mdRegion -Created 2304 atoms -mass 1 39.95 - -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -region leftghost block -8 -6 -3 3 -3 3 -region rightghost block 6 8 -3 3 -3 3 -group internal region mdInternal -1728 atoms in group internal -group Lghost region leftghost -288 atoms in group Lghost -group Rghost region rightghost -288 atoms in group Rghost -group ghosts union Lghost Rghost -576 atoms in group ghosts - -# velocities have Vcm = 0 -#velocity internal create 40. 87287 mom yes loop geom - -pair_style lj/cut 13.5 -#pair_coeff 1 1 0.010323166 3.405 13.5 -pair_coeff 1 1 .238 3.405 13.5 - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# define layer -# ID group atc PhysicsType ParameterFile -fix AtC internal atc elastic Ar_elastic.mat -ATC: constructing elastic coupling with parameter file Ar_elastic.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: computed mass density : 1.01202 - ATC: computed mass density : 1.01202 - ATC: computed mass density : 1.01202 - ATC: 3 materials defined from Ar_elastic.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p - ATC: created uniform mesh with 52 nodes, 13 unique nodes, and 12 elements - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC initial displacement y all 0.0 -fix_modify AtC initial displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC initial velocity y all 0.0 -fix_modify AtC initial velocity z all 0.0 - -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF - ATC: created nodeset lbc with 1 nodes -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF - ATC: created nodeset rbc with 1 nodes -fix_modify AtC fix velocity x rbc 0.00000004 -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix velocity x lbc 0. - -# specify atom types -#fix_modify AtC boundary Lghost -#fix_modify AtC boundary Rghost -fix_modify AtC boundary ghosts - -#fix_modify AtC output follow_ex.fe 50 -fix_modify AtC internal_quadrature off -fix_modify AtC control localized_lambda on -fix_modify AtC control momentum glc_velocity -fix_modify AtC filter type exponential -fix_modify AtC filter scale 1000.0 -fix_modify AtC filter on - -# run to extension -#fix_modify AtC output bar1dFE 50 text -timestep 5 -thermo 100 -run 1000 -Setting up run ... -Memory usage per processor = 65.7794 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -4406.6687 0 -4406.6687 -1155.1752 - 100 3.8434911e-14 -4406.6687 0 -4406.6687 -1155.1752 - 200 2.634669e-11 -4406.6687 0 -4406.6687 -1155.1754 - 300 6.909135e-10 -4406.6685 0 -4406.6685 -1155.1763 - 400 3.9413859e-09 -4406.6682 0 -4406.6682 -1155.1783 - 500 8.5603227e-09 -4406.6676 0 -4406.6676 -1155.181 - 600 1.0143684e-08 -4406.6671 0 -4406.6671 -1155.1835 - 700 9.8473676e-09 -4406.6667 0 -4406.6667 -1155.1854 - 800 9.9628095e-09 -4406.6663 0 -4406.6663 -1155.1871 - 900 1.1034555e-08 -4406.6659 0 -4406.6659 -1155.189 - 1000 1.2796459e-08 -4406.6655 0 -4406.6655 -1155.191 -Loop time of 18.0781 on 4 procs for 1000 steps with 2304 atoms - -Pair time (%) = 5.77584 (31.9495) -Neigh time (%) = 2.46813 (13.6526) -Comm time (%) = 5.5724 (30.8241) -Outpt time (%) = 0.00132889 (0.00735082) -Other time (%) = 4.26036 (23.5665) - -Nlocal: 576 ave 864 max 288 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 5170 ave 6910 max 3430 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 178632 ave 288628 max 68417 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 357264 ave 577008 max 137520 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 1429056 -Ave neighs/atom = 620.25 -Neighbor list builds = 100 -Dangerous builds = 0 - -# change nodes to fixed -fix_modify AtC fix velocity x rbc 0. -fix_modify AtC fix displacement x rbc 0.0002 - -fix_modify AtC output bar1dFE 500 text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - - -# run to equilibrium -timestep 5 -thermo 100 -run 10000 -Setting up run ... -Memory usage per processor = 65.7794 Mbytes -Step Temp E_pair E_mol TotEng Press - 1000 1.2796459e-08 -4406.6655 0 -4406.6655 -1155.191 - 1100 1.3961782e-08 -4406.665 0 -4406.665 -1155.1929 - 1200 1.4156541e-08 -4406.6646 0 -4406.6646 -1155.1947 - 1300 1.1743161e-08 -4406.6643 0 -4406.6643 -1155.1961 - 1400 7.6261191e-09 -4406.6643 0 -4406.6643 -1155.1964 - 1500 5.4918861e-09 -4406.6644 0 -4406.6644 -1155.1955 - 1600 3.2067753e-09 -4406.6647 0 -4406.6647 -1155.1942 - 1700 1.5798693e-09 -4406.6649 0 -4406.6649 -1155.1933 - 1800 3.4267061e-09 -4406.6649 0 -4406.6649 -1155.1932 - 1900 5.7984811e-09 -4406.6649 0 -4406.6649 -1155.1934 - 2000 4.4702416e-09 -4406.6648 0 -4406.6648 -1155.1937 - 2100 4.110363e-09 -4406.6647 0 -4406.6647 -1155.1943 - 2200 7.7448231e-09 -4406.6646 0 -4406.6646 -1155.1949 - 2300 8.9174139e-09 -4406.6645 0 -4406.6645 -1155.1953 - 2400 4.2475131e-09 -4406.6645 0 -4406.6645 -1155.1951 - 2500 3.9593952e-09 -4406.6646 0 -4406.6646 -1155.1947 - 2600 5.0490897e-09 -4406.6646 0 -4406.6646 -1155.1945 - 2700 3.0091882e-09 -4406.6645 0 -4406.6645 -1155.195 - 2800 2.8396053e-09 -4406.6644 0 -4406.6644 -1155.1955 - 2900 3.3590465e-09 -4406.6644 0 -4406.6644 -1155.1957 - 3000 2.6186659e-09 -4406.6644 0 -4406.6644 -1155.1955 - 3100 2.8276402e-09 -4406.6645 0 -4406.6645 -1155.1953 - 3200 3.3651448e-09 -4406.6645 0 -4406.6645 -1155.195 - 3300 4.8200774e-09 -4406.6647 0 -4406.6647 -1155.1944 - 3400 2.7178e-09 -4406.6648 0 -4406.6648 -1155.1938 - 3500 2.8250408e-09 -4406.6648 0 -4406.6648 -1155.1938 - 3600 4.4426525e-09 -4406.6646 0 -4406.6646 -1155.1946 - 3700 2.3093452e-09 -4406.6644 0 -4406.6644 -1155.1954 - 3800 1.0139576e-09 -4406.6644 0 -4406.6644 -1155.1958 - 3900 3.33486e-09 -4406.6644 0 -4406.6644 -1155.1958 - 4000 3.6153069e-09 -4406.6644 0 -4406.6644 -1155.1956 - 4100 4.6993593e-10 -4406.6644 0 -4406.6644 -1155.1954 - 4200 1.1808552e-09 -4406.6645 0 -4406.6645 -1155.1948 - 4300 3.1059162e-09 -4406.6647 0 -4406.6647 -1155.1942 - 4400 2.2356994e-09 -4406.6647 0 -4406.6647 -1155.1942 - 4500 1.0832e-09 -4406.6646 0 -4406.6646 -1155.1947 - 4600 3.4691005e-09 -4406.6645 0 -4406.6645 -1155.1954 - 4700 2.6640925e-09 -4406.6644 0 -4406.6644 -1155.1956 - 4800 1.8105324e-09 -4406.6644 0 -4406.6644 -1155.1954 - 4900 3.2865681e-09 -4406.6645 0 -4406.6645 -1155.1951 - 5000 3.2647654e-09 -4406.6645 0 -4406.6645 -1155.1949 - 5100 1.9703065e-09 -4406.6646 0 -4406.6646 -1155.1947 - 5200 1.242015e-09 -4406.6646 0 -4406.6646 -1155.1945 - 5300 3.0457424e-09 -4406.6646 0 -4406.6646 -1155.1946 - 5400 1.9560942e-09 -4406.6645 0 -4406.6645 -1155.1951 - 5500 4.3058633e-10 -4406.6644 0 -4406.6644 -1155.1957 - 5600 2.3184519e-09 -4406.6644 0 -4406.6644 -1155.1957 - 5700 3.0207566e-09 -4406.6645 0 -4406.6645 -1155.1953 - 5800 6.8689369e-10 -4406.6646 0 -4406.6646 -1155.1948 - 5900 1.5170252e-09 -4406.6646 0 -4406.6646 -1155.1946 - 6000 3.0629191e-09 -4406.6646 0 -4406.6646 -1155.1946 - 6100 1.842967e-09 -4406.6646 0 -4406.6646 -1155.1945 - 6200 6.0033688e-10 -4406.6646 0 -4406.6646 -1155.1946 - 6300 2.0883931e-09 -4406.6645 0 -4406.6645 -1155.1952 - 6400 1.8269083e-09 -4406.6644 0 -4406.6644 -1155.1957 - 6500 5.5810474e-10 -4406.6644 0 -4406.6644 -1155.1957 - 6600 1.7356452e-09 -4406.6645 0 -4406.6645 -1155.1952 - 6700 2.6958998e-09 -4406.6646 0 -4406.6646 -1155.1947 - 6800 8.964107e-10 -4406.6646 0 -4406.6646 -1155.1946 - 6900 1.1426076e-09 -4406.6646 0 -4406.6646 -1155.1947 - 7000 2.9188626e-09 -4406.6646 0 -4406.6646 -1155.1947 - 7100 1.8115562e-09 -4406.6645 0 -4406.6645 -1155.1948 - 7200 7.4087342e-10 -4406.6645 0 -4406.6645 -1155.1952 - 7300 1.5779154e-09 -4406.6644 0 -4406.6644 -1155.1956 - 7400 2.7467977e-09 -4406.6644 0 -4406.6644 -1155.1955 - 7500 4.2123447e-10 -4406.6645 0 -4406.6645 -1155.195 - 7600 1.1615418e-09 -4406.6646 0 -4406.6646 -1155.1946 - 7700 2.5380373e-09 -4406.6646 0 -4406.6646 -1155.1945 - 7800 1.5068282e-09 -4406.6646 0 -4406.6646 -1155.1948 - 7900 6.0931799e-10 -4406.6645 0 -4406.6645 -1155.195 - 8000 2.0802965e-09 -4406.6645 0 -4406.6645 -1155.1951 - 8100 2.1544428e-09 -4406.6645 0 -4406.6645 -1155.1953 - 8200 4.4375899e-10 -4406.6644 0 -4406.6644 -1155.1955 - 8300 1.5879866e-09 -4406.6644 0 -4406.6644 -1155.1954 - 8400 2.1255967e-09 -4406.6645 0 -4406.6645 -1155.1949 - 8500 8.5066547e-10 -4406.6646 0 -4406.6646 -1155.1945 - 8600 4.9764713e-10 -4406.6646 0 -4406.6646 -1155.1945 - 8700 2.4032931e-09 -4406.6646 0 -4406.6646 -1155.1949 - 8800 1.5506272e-09 -4406.6645 0 -4406.6645 -1155.1951 - 8900 2.156996e-10 -4406.6645 0 -4406.6645 -1155.1952 - 9000 1.5053583e-09 -4406.6645 0 -4406.6645 -1155.1953 - 9100 2.2313062e-09 -4406.6645 0 -4406.6645 -1155.1954 - 9200 6.5295769e-10 -4406.6645 0 -4406.6645 -1155.1953 - 9300 7.1214495e-10 -4406.6646 0 -4406.6646 -1155.1949 - 9400 2.2525879e-09 -4406.6646 0 -4406.6646 -1155.1945 - 9500 1.2940878e-09 -4406.6646 0 -4406.6646 -1155.1945 - 9600 3.7619117e-10 -4406.6645 0 -4406.6645 -1155.195 - 9700 1.9605412e-09 -4406.6645 0 -4406.6645 -1155.1953 - 9800 1.7828694e-09 -4406.6645 0 -4406.6645 -1155.1953 - 9900 5.2324205e-10 -4406.6645 0 -4406.6645 -1155.1952 - 10000 1.1770899e-09 -4406.6645 0 -4406.6645 -1155.1952 - 10100 2.0621304e-09 -4406.6645 0 -4406.6645 -1155.1951 - 10200 9.4046414e-10 -4406.6646 0 -4406.6646 -1155.1948 - 10300 3.3301061e-10 -4406.6646 0 -4406.6646 -1155.1945 - 10400 2.2075407e-09 -4406.6646 0 -4406.6646 -1155.1946 - 10500 1.3556476e-09 -4406.6645 0 -4406.6645 -1155.1951 - 10600 3.1056944e-10 -4406.6645 0 -4406.6645 -1155.1954 - 10700 1.2113659e-09 -4406.6645 0 -4406.6645 -1155.1953 - 10800 2.0914266e-09 -4406.6645 0 -4406.6645 -1155.1951 - 10900 5.1353017e-10 -4406.6645 0 -4406.6645 -1155.1951 - 11000 5.470711e-10 -4406.6645 0 -4406.6645 -1155.195 -Loop time of 180.295 on 4 procs for 10000 steps with 2304 atoms - -Pair time (%) = 57.7011 (32.0037) -Neigh time (%) = 24.6432 (13.6683) -Comm time (%) = 55.7143 (30.9017) -Outpt time (%) = 0.0200394 (0.0111148) -Other time (%) = 42.2164 (23.4152) - -Nlocal: 576 ave 864 max 288 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 5170 ave 6910 max 3430 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 178632 ave 289022 max 67462 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 357264 ave 577008 max 137520 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 1429056 -Ave neighs/atom = 620.25 -Neighbor list builds = 1000 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/elastic/bar1d_damped.screen b/examples/PACKAGES/atc/elastic/bar1d_damped.screen deleted file mode 100644 index 860bf3e68ae..00000000000 --- a/examples/PACKAGES/atc/elastic/bar1d_damped.screen +++ /dev/null @@ -1,385 +0,0 @@ -LAMMPS (30 Aug 2013) - -units metal -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 - -# create atoms -region simRegion block -12 12 -3 3 -3 3 -region atomRegion block -9 9 -3 3 -3 3 -region mdRegion block -8 8 -3 3 -3 3 -boundary f p p -create_box 2 simRegion -Created orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215) - 4 by 1 by 1 MPI processor grid -create_atoms 1 region mdRegion -Created 2304 atoms -mass * 39.95 - -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -region leftghost block -8 -6 -3 3 -3 3 -region rightghost block 6 8 -3 3 -3 3 -group internal region mdInternal -1728 atoms in group internal -group Lghost region leftghost -288 atoms in group Lghost -group Rghost region rightghost -288 atoms in group Rghost -group ghosts union Lghost Rghost -576 atoms in group ghosts - -# velocities have Vcm = 0 -#velocity internal create 40. 87287 mom yes loop geom - -pair_style lj/cut 13.5 -#pair_coeff * * .238 3.405 13.5 -pair_coeff * * 0.010323166 3.405 13.5 - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# define layer -# ID group atc PhysicsType ParameterFile -fix AtC internal atc elastic Ar_damped.mat -ATC: constructing elastic coupling with parameter file Ar_damped.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 3 materials defined from Ar_damped.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p - ATC: created uniform mesh with 52 nodes, 13 unique nodes, and 12 elements - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC initial displacement y all 0.0 -fix_modify AtC initial displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC initial velocity y all 0.0 -fix_modify AtC initial velocity z all 0.0 - - -variable v equal 0.00000004e3 -variable n equal 1000 -variable dt equal 0.005 -variable u equal $v*$n*${dt} -variable u equal 4.0000000000000003272e-05*$n*${dt} -variable u equal 4.0000000000000003272e-05*1000*${dt} -variable u equal 4.0000000000000003272e-05*1000*0.0050000000000000001041 - -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF - ATC: created nodeset lbc with 1 nodes -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF - ATC: created nodeset rbc with 1 nodes -fix_modify AtC fix velocity x rbc $v -fix_modify AtC fix velocity x rbc 4.0000000000000003272e-05 -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix velocity x lbc 0. - -# specify atom types -fix_modify AtC boundary ghosts - -#fix_modify AtC output follow_ex.fe 50 -fix_modify AtC internal_quadrature off -fix_modify AtC control localized_lambda on -fix_modify AtC control momentum glc_velocity -#fix_modify AtC filter type exponential -#fix_modify AtC filter scale 1.0 -#fix_modify AtC filter on - -# run to extension -timestep 0.005 -thermo 100 -thermo_style custom step cpu ke pe -run 0 -Setting up run ... -Memory usage per processor = 65.7794 Mbytes -Step CPU KinEng PotEng - 0 0 0 -191.1377 -Loop time of 7.03335e-06 on 4 procs for 0 steps with 2304 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 0 (0) -Outpt time (%) = 0 (0) -Other time (%) = 7.03335e-06 (100) - -Nlocal: 576 ave 864 max 288 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 5170 ave 6910 max 3430 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 178632 ave 288576 max 68400 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 357264 ave 577008 max 137520 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 1429056 -Ave neighs/atom = 620.25 -Neighbor list builds = 0 -Dangerous builds = 0 -variable pe0 equal pe -variable pe equal pe-${pe0} -variable pe equal pe--191.13770127444766445 -thermo_style custom step cpu ke pe v_pe f_AtC[1] f_AtC[2] f_AtC[4] f_AtC[5] - -run $n -run 1000 -Setting up run ... -Memory usage per processor = 65.7794 Mbytes -Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5] - 0 0 0 -191.1377 0 0 0 0 0 - 100 1.9592779 1.055851e-16 -191.1377 5.3847288e-08 5.5210093e-10 4.8838395e-10 5.5210086e-10 4.8838395e-10 - 200 3.9507389 2.7309802e-13 -191.1377 1.505559e-06 1.1639949e-09 1.2827565e-09 1.1637935e-09 1.2827433e-09 - 300 5.841486 1.7311896e-11 -191.13769 8.8450898e-06 2.0715862e-09 2.022604e-09 2.0579272e-09 2.020558e-09 - 400 7.7247279 2.1239086e-10 -191.13768 2.6114181e-05 2.9481123e-09 2.7362141e-09 2.7703215e-09 2.6871501e-09 - 500 9.5931418 9.6058596e-10 -191.13765 5.1722206e-05 4.1041211e-09 3.33188e-09 3.253095e-09 2.9376729e-09 - 600 11.460298 2.2037311e-09 -191.13762 8.020941e-05 5.6140713e-09 4.0767895e-09 3.5687157e-09 2.5638486e-09 - 700 13.332188 3.2720323e-09 -191.13759 0.00010864588 6.9461579e-09 5.4103466e-09 3.8327109e-09 1.9736115e-09 - 800 15.202813 3.9667277e-09 -191.13756 0.0001382309 7.930912e-09 7.0706824e-09 4.1286537e-09 1.5663212e-09 - 900 17.070475 4.6276406e-09 -191.13753 0.00016977721 8.7852e-09 8.6120146e-09 4.3243149e-09 1.3090105e-09 - 1000 18.939224 5.4647857e-09 -191.1375 0.00020107009 9.4089083e-09 1.0142471e-08 4.111432e-09 1.1470431e-09 -Loop time of 18.9405 on 4 procs for 1000 steps with 2304 atoms - -Pair time (%) = 5.93209 (31.3195) -Neigh time (%) = 2.55572 (13.4934) -Comm time (%) = 5.77775 (30.5046) -Outpt time (%) = 0.0137522 (0.0726073) -Other time (%) = 4.66125 (24.6099) - -Nlocal: 576 ave 864 max 288 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 5170 ave 6910 max 3430 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 178632 ave 289722 max 67420 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 357264 ave 577008 max 137520 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 1429056 -Ave neighs/atom = 620.25 -Neighbor list builds = 100 -Dangerous builds = 0 - -fix_modify AtC output bar1d_dampedFE 500 text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -dump CONFIG all custom 500 bar1d_damped.dmp id type x y z vx vy vz - -# change nodes to fixed -fix_modify AtC fix velocity x rbc 0. -fix_modify AtC fix displacement x rbc $u -fix_modify AtC fix displacement x rbc 0.00020000000000000000958 - -# run to equilibrium -thermo 100 -log bar1d_damped.log -run 2000 -Setting up run ... -Memory usage per processor = 65.9847 Mbytes -Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5] - 1000 0 5.4647857e-09 -191.1375 0.00020107009 9.4089083e-09 0 4.111432e-09 -8.9954275e-09 - 1100 1.8946772 6.3421646e-09 -191.13747 0.00022971709 8.75085e-09 1.4153048e-09 2.5767395e-09 -9.3569477e-09 - 1200 3.766515 6.9778939e-09 -191.13745 0.00025458471 8.1727552e-09 3.1204783e-09 1.3697518e-09 -9.4201182e-09 - 1300 5.6387022 7.1529752e-09 -191.13743 0.00027170434 7.5897544e-09 4.5095316e-09 6.3357843e-10 -9.4773618e-09 - 1400 7.5060031 6.6395813e-09 -191.13743 0.00027466413 6.747478e-09 5.4996207e-09 2.8850325e-10 -9.1651904e-09 - 1500 9.387573 5.6922363e-09 -191.13744 0.00026126097 6.2562137e-09 5.3958429e-09 7.4259589e-10 -8.7642657e-09 - 1600 11.258999 4.7135957e-09 -191.13747 0.00023620822 5.9708984e-09 4.7989197e-09 1.5108282e-09 -8.165151e-09 - 1700 13.139947 3.4710553e-09 -191.1375 0.00020618074 5.3956633e-09 4.5850559e-09 2.1370382e-09 -7.4317528e-09 - 1800 15.020711 2.4145542e-09 -191.13753 0.0001751612 4.4014655e-09 4.6172904e-09 2.1438377e-09 -6.2667582e-09 - 1900 16.902479 2.1438948e-09 -191.13756 0.00014569893 3.408323e-09 4.1360716e-09 1.4726957e-09 -4.5311799e-09 - 2000 18.794801 2.1864605e-09 -191.13758 0.00012155208 2.5555543e-09 3.2626157e-09 6.5555529e-10 -2.5834443e-09 - 2100 20.687213 1.9032904e-09 -191.13759 0.00010654531 2.0211043e-09 2.3634891e-09 3.1602374e-10 -1.1813128e-09 - 2200 22.566126 1.9875147e-09 -191.1376 0.00010189892 2.0066398e-09 1.5638553e-09 1.4805596e-10 -4.8955277e-10 - 2300 24.443862 3.2414453e-09 -191.13759 0.00010629042 3.4949611e-09 6.0884607e-11 3.7071553e-10 -1.2166095e-09 - 2400 26.395763 5.4666452e-09 -191.13758 0.00011815334 6.4739473e-09 -2.0744242e-09 1.1628627e-09 -3.4626277e-09 - 2500 28.283867 7.1143087e-09 -191.13756 0.00013705246 9.1384443e-09 -3.3784529e-09 2.1796903e-09 -5.9902478e-09 - 2600 30.156957 7.1885602e-09 -191.13754 0.00016288238 1.0502632e-08 -3.4468822e-09 3.4466305e-09 -8.0921646e-09 - 2700 32.025909 6.4420688e-09 -191.13751 0.00019390227 1.0708869e-08 -2.5391386e-09 4.4412335e-09 -9.5081141e-09 - 2800 33.890828 5.6029945e-09 -191.13748 0.00022551631 9.3553209e-09 7.5058192e-11 3.8587617e-09 -9.3943471e-09 - 2900 35.761193 5.099105e-09 -191.13745 0.00025162655 6.936034e-09 3.8584367e-09 1.8989273e-09 -7.959387e-09 - 3000 37.639903 4.5349913e-09 -191.13743 0.00026783371 5.1180916e-09 6.6034959e-09 6.6351749e-10 -7.0089177e-09 -Loop time of 37.6412 on 4 procs for 2000 steps with 2304 atoms - -Pair time (%) = 11.8194 (31.4001) -Neigh time (%) = 5.06987 (13.4689) -Comm time (%) = 11.4966 (30.5425) -Outpt time (%) = 0.0720916 (0.191523) -Other time (%) = 9.18328 (24.3969) - -Nlocal: 576 ave 864 max 288 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 5170 ave 6910 max 3430 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 178632 ave 288868 max 65686 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 357264 ave 577008 max 137520 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 1429056 -Ave neighs/atom = 620.25 -Neighbor list builds = 200 -Dangerous builds = 0 -fix_modify AtC material all cubic # M damping -run 2000 -Setting up run ... -Memory usage per processor = 65.9847 Mbytes -Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5] - 3000 0 4.5349913e-09 -191.13743 0.00026783371 5.1180916e-09 0 6.6351749e-10 -1.3612414e-08 - 3100 1.88557 3.1627635e-09 -191.13743 0.00027166541 3.3508276e-09 1.5163376e-09 2.9822385e-10 -1.3169543e-08 - 3200 3.7460999 2.1305486e-09 -191.13744 0.00026502967 2.292755e-09 1.9348144e-09 2.9322733e-10 -1.2923953e-08 - 3300 5.6042402 1.7622321e-09 -191.13745 0.00025028487 2.1709597e-09 1.2092749e-09 5.6848039e-10 -1.3098658e-08 - 3400 7.500875 1.4627886e-09 -191.13747 0.00022947204 2.0542491e-09 2.4241837e-10 7.6881831e-10 -1.3269991e-08 - 3500 9.3566802 1.1457596e-09 -191.13749 0.0002071953 1.7022137e-09 -6.8412058e-10 6.5328081e-10 -1.3186597e-08 - 3600 11.198739 1.5322847e-09 -191.13751 0.00018851151 1.9578951e-09 -2.5376549e-09 5.0945853e-10 -1.3161338e-08 - 3700 13.031683 2.7199727e-09 -191.13753 0.00017501297 2.8551124e-09 -5.3147303e-09 3.5995471e-10 -1.317891e-08 - 3800 14.858011 3.8255198e-09 -191.13754 0.00016517255 3.776711e-09 -7.8091811e-09 1.9270828e-10 -1.3125415e-08 - 3900 16.681819 4.7080092e-09 -191.13754 0.00015798858 4.6102461e-09 -9.4550009e-09 1.2287245e-10 -1.3138835e-08 - 4000 18.519348 5.3603485e-09 -191.13755 0.00015424854 5.3157594e-09 -1.0203778e-08 1.5542087e-10 -1.3330611e-08 - 4100 20.344205 5.3407666e-09 -191.13755 0.00015459539 5.6318354e-09 -1.0223896e-08 3.9327183e-10 -1.3777619e-08 - 4200 22.167885 4.5200859e-09 -191.13754 0.000158412 5.2283097e-09 -9.7612848e-09 7.3695415e-10 -1.4260955e-08 - 4300 23.992012 3.248288e-09 -191.13754 0.00016494668 4.2434602e-09 -9.1569844e-09 1.0215962e-09 -1.4755402e-08 - 4400 25.815414 1.9718426e-09 -191.13753 0.00017370613 3.0004575e-09 -8.5412539e-09 1.0485714e-09 -1.5191473e-08 - 4500 27.661754 1.0175326e-09 -191.13752 0.00018301345 1.8277045e-09 -8.0355833e-09 8.1451769e-10 -1.5385018e-08 - 4600 29.497566 4.528091e-10 -191.13751 0.00019011125 8.8800708e-10 -7.698949e-09 4.3848726e-10 -1.5198592e-08 - 4700 31.335034 1.813047e-10 -191.13751 0.00019345531 3.2820899e-10 -7.6270177e-09 1.6240525e-10 -1.4863017e-08 - 4800 33.171133 1.0257178e-10 -191.13751 0.00019385828 1.3812287e-10 -7.7900766e-09 5.3812979e-11 -1.4605952e-08 - 4900 35.007808 1.9853801e-10 -191.13751 0.00019285378 1.955715e-10 -8.0515951e-09 1.5537909e-11 -1.4450335e-08 - 5000 36.849893 4.4499498e-10 -191.13751 0.00019101535 4.6651548e-10 -8.4263349e-09 3.2542828e-11 -1.4479894e-08 -Loop time of 36.8512 on 4 procs for 2000 steps with 2304 atoms - -Pair time (%) = 11.6182 (31.5273) -Neigh time (%) = 5.03967 (13.6757) -Comm time (%) = 11.0926 (30.101) -Outpt time (%) = 0.0712835 (0.193436) -Other time (%) = 9.02946 (24.5025) - -Nlocal: 576 ave 864 max 288 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 5170 ave 6910 max 3430 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 178632 ave 288868 max 65664 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 357264 ave 577008 max 137520 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 1429056 -Ave neighs/atom = 620.25 -Neighbor list builds = 200 -Dangerous builds = 0 -fix_modify AtC material all damped # K damping -run 2000 -Setting up run ... -Memory usage per processor = 65.9847 Mbytes -Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5] - 5000 0 4.4499498e-10 -191.13751 0.00019101535 4.6651548e-10 0 3.2542828e-11 -6.0535591e-09 - 5100 1.8409779 7.7530221e-10 -191.13751 0.00018808779 8.8219827e-10 -5.1894954e-10 1.1477898e-10 -6.2656816e-09 - 5200 3.665004 1.0914185e-09 -191.13752 0.00018469909 1.3356438e-09 -1.1167463e-09 2.5090286e-10 -6.5437879e-09 - 5300 5.4884019 1.3329143e-09 -191.13752 0.00018160964 1.7365431e-09 -1.6964741e-09 4.0718828e-10 -6.8217529e-09 - 5400 7.3083689 1.504171e-09 -191.13752 0.00017917616 1.9911092e-09 -2.1593835e-09 4.9328931e-10 -7.0385998e-09 - 5500 9.1408091 1.594802e-09 -191.13752 0.00017766571 2.0494572e-09 -2.4260642e-09 4.6275872e-10 -7.138857e-09 - 5600 10.962044 1.5743105e-09 -191.13752 0.00017717238 1.929034e-09 -2.4892277e-09 3.6487504e-10 -7.1146385e-09 - 5700 12.781977 1.4221294e-09 -191.13752 0.00017729486 1.6665332e-09 -2.3656166e-09 2.5500829e-10 -6.9804167e-09 - 5800 14.603715 1.1720493e-09 -191.13752 0.00017753363 1.3116581e-09 -2.0608866e-09 1.5433624e-10 -6.7800184e-09 - 5900 16.424077 8.6077652e-10 -191.13752 0.00017794528 9.2235699e-10 -1.6102419e-09 7.7989231e-11 -6.5963868e-09 - 6000 18.256381 5.2708656e-10 -191.13752 0.0001789751 5.4942864e-10 -1.0882941e-09 3.5646667e-11 -6.4862104e-09 - 6100 20.078511 2.325476e-10 -191.13752 0.0001807569 2.4150687e-10 -5.8295363e-10 1.6542883e-11 -6.4439488e-09 - 6200 21.898173 4.6103001e-11 -191.13752 0.00018302227 5.3284568e-11 -2.125555e-10 9.264294e-12 -6.4611762e-09 - 6300 23.719802 1.6246443e-11 -191.13752 0.00018541173 2.4386805e-11 -8.566705e-11 9.9387033e-12 -6.5339312e-09 - 6400 25.539218 1.4744476e-10 -191.13751 0.00018750725 1.5460292e-10 -2.1854704e-10 1.2454671e-11 -6.6323029e-09 - 6500 27.370666 4.0670554e-10 -191.13751 0.00018887546 4.1540944e-10 -5.5265965e-10 2.0454523e-11 -6.7446848e-09 - 6600 29.190932 7.1997609e-10 -191.13751 0.00018914788 7.4785363e-10 -9.9312474e-10 4.429436e-11 -6.8751447e-09 - 6700 31.011206 1.011863e-09 -191.13751 0.00018817658 1.080257e-09 -1.4281411e-09 8.7264316e-11 -7.0103089e-09 - 6800 32.835174 1.2214055e-09 -191.13751 0.00018635915 1.3481402e-09 -1.7820613e-09 1.4383303e-10 -7.1419056e-09 - 6900 34.652337 1.3150127e-09 -191.13752 0.00018434046 1.5093341e-09 -2.0332173e-09 2.0695782e-10 -7.2501404e-09 - 7000 36.481722 1.2853182e-09 -191.13752 0.0001825143 1.5377643e-09 -2.1694031e-09 2.6084212e-10 -7.2971336e-09 -Loop time of 36.483 on 4 procs for 2000 steps with 2304 atoms - -Pair time (%) = 11.5618 (31.6909) -Neigh time (%) = 5.00785 (13.7265) -Comm time (%) = 10.9236 (29.9416) -Outpt time (%) = 0.0699228 (0.191659) -Other time (%) = 8.91982 (24.4492) - -Nlocal: 576 ave 864 max 288 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 5170 ave 6910 max 3430 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 178632 ave 288864 max 65670 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 357264 ave 577008 max 137520 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 1429056 -Ave neighs/atom = 620.25 -Neighbor list builds = 200 -Dangerous builds = 0 -# ATC: CB stiffness: 7.56717 Einstein freq: 0.355649 from Ar_CauchyBorn.mat -# real to metal 1 kcal/mol = 0.04336 eV -variable kCal2eV equal 0.04336 -variable fconv equal 1./0.000103643 # NOTE old routine was doing calculations in lammps units, not atc units, so this conversion is necessary for bmark to pass -#variable k equal 1.e-3 # 7.56717*${kCal2eV} NOTE <<< -#variable k equal 0.75*0.355649e3*${kCal2eV} -variable k equal 0.5*39.95*${fconv} # NOTE it was set to above, should have been 2 above, but there was a bug so this value is here for bmark -variable k equal 0.5*39.95*9648.5049641558034637 -#variable g equal 0.75*0.355649e3*${kCal2eV} -variable g equal 1.e-3*${fconv} # NOTE it should be above, but there was a bug so this value is here for bmark -variable g equal 1.e-3*9648.5049641558034637 -variable m equal 2. #0.5*39.95 -fix_modify AtC boundary_dynamics damped_harmonic $k $g $m -fix_modify AtC boundary_dynamics damped_harmonic 192728.8866590121761 $g $m -fix_modify AtC boundary_dynamics damped_harmonic 192728.8866590121761 9.6485049641558031652 $m -fix_modify AtC boundary_dynamics damped_harmonic 192728.8866590121761 9.6485049641558031652 2 -run 2000 -Setting up run ... -Memory usage per processor = 67.816 Mbytes -Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5] - 7000 0 1.2853182e-09 -191.13752 0.0001825143 1.5377643e-09 0 2.6084212e-10 -5.1277305e-09 - 7100 1.8343461 2.8900693e-05 -191.1374 0.00029858743 1.4261761e-09 -1.2147479e-11 2.7859112e-10 -5.084773e-09 - 7200 3.6553662 3.8729132e-06 -191.13735 0.00035026315 1.1959825e-09 8.5346681e-11 2.5313035e-10 -4.9584953e-09 - 7300 5.4751222 1.8800545e-06 -191.13737 0.00033374421 8.9086282e-10 2.6798238e-10 2.0084282e-10 -4.7692463e-09 - 7400 7.3075111 1.2465603e-05 -191.13743 0.00026905846 5.6202827e-10 5.0489219e-10 1.2878585e-10 -4.5511096e-09 - 7500 9.1379161 1.6302004e-05 -191.13751 0.00018825521 2.7560343e-10 7.5207256e-10 5.6947859e-11 -4.362424e-09 - 7600 10.954739 9.462492e-06 -191.13758 0.00012203988 8.4877212e-11 9.6782588e-10 1.2617608e-11 -4.2488454e-09 - 7700 12.771528 1.652815e-06 -191.13761 8.983678e-05 1.0099314e-11 1.1176649e-09 1.4916363e-12 -4.2369828e-09 - 7800 14.588115 3.0576696e-07 -191.13761 9.5622171e-05 5.1427813e-11 1.1674588e-09 1.7611923e-11 -4.3302492e-09 - 7900 16.406614 3.2769295e-06 -191.13757 0.00012962457 1.905123e-10 1.1057791e-09 4.8229373e-11 -4.4960207e-09 - 8000 18.235755 4.7862796e-06 -191.13753 0.00017458341 3.9524144e-10 9.4866146e-10 7.7382429e-11 -4.6918777e-09 - 8100 20.052615 3.053451e-06 -191.13749 0.0002132668 6.2989738e-10 7.2412128e-10 9.7353436e-11 -4.8834384e-09 - 8200 21.869064 6.6180189e-07 -191.13747 0.00023418416 8.5464089e-10 4.6942869e-10 1.1187579e-10 -5.0480909e-09 - 8300 23.690373 3.8749151e-08 -191.13747 0.00023409933 1.0268939e-09 2.3847444e-10 1.2118338e-10 -5.1639054e-09 - 8400 25.5099 8.4692564e-07 -191.13748 0.0002174539 1.1122547e-09 8.8553407e-11 1.2219947e-10 -5.2187642e-09 - 8500 27.331066 1.392235e-06 -191.13751 0.00019325807 1.0989984e-09 5.0075535e-11 1.2293818e-10 -5.2142527e-09 - 8600 29.142882 9.7349899e-07 -191.13753 0.00017111327 9.8587453e-10 1.1774103e-10 1.2176493e-10 -5.1569143e-09 - 8700 30.961405 2.5296847e-07 -191.13754 0.00015789511 7.9484552e-10 2.5817073e-10 1.115647e-10 -5.0569238e-09 - 8800 32.785222 2.7539795e-09 -191.13755 0.00015589656 5.6635936e-10 4.2847179e-10 9.4176389e-11 -4.9223096e-09 - 8900 34.606184 2.1445555e-07 -191.13754 0.00016310107 3.4009702e-10 5.9208385e-10 7.0443075e-11 -4.7692236e-09 - 9000 36.427808 4.0126555e-07 -191.13753 0.00017495305 1.5426703e-10 7.172267e-10 4.3117956e-11 -4.6253241e-09 -Loop time of 36.4291 on 4 procs for 2000 steps with 2304 atoms - -Pair time (%) = 11.563 (31.7411) -Neigh time (%) = 4.99044 (13.6991) -Comm time (%) = 10.8354 (29.7439) -Outpt time (%) = 0.0727538 (0.199714) -Other time (%) = 8.96747 (24.6162) - -Nlocal: 576 ave 864 max 288 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 5170 ave 6910 max 3430 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 178632 ave 288850 max 65688 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 357264 ave 577008 max 137520 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 1429056 -Ave neighs/atom = 620.25 -Neighbor list builds = 200 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/elastic/bar1d_flux.screen b/examples/PACKAGES/atc/elastic/bar1d_flux.screen deleted file mode 100644 index 50c67301241..00000000000 --- a/examples/PACKAGES/atc/elastic/bar1d_flux.screen +++ /dev/null @@ -1,281 +0,0 @@ -LAMMPS (30 Aug 2013) - -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.2582305 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.25823 5.25823 5.25823 - -# create atoms -region simRegion block -12 12 -3 3 -3 3 -region atomRegion block -9 9 -3 3 -3 3 -region mdRegion block -8 8 -3 3 -3 3 -boundary f p p -create_box 1 simRegion -Created orthogonal box = (-63.0988 -15.7747 -15.7747) to (63.0988 15.7747 15.7747) - 4 by 1 by 1 MPI processor grid -create_atoms 1 region mdRegion -Created 2304 atoms -mass 1 39.95 - -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -region leftghost block -8 -6 -3 3 -3 3 -region rightghost block 6 8 -3 3 -3 3 -group internal region mdInternal -1728 atoms in group internal -group Lghost region leftghost -288 atoms in group Lghost -group Rghost region rightghost -288 atoms in group Rghost -group ghosts union Lghost Rghost -576 atoms in group ghosts - -# velocities have Vcm = 0 -#velocity internal create 40. 87287 mom yes loop geom - -pair_style lj/cut 13. -#pair_coeff 1 1 0.010323166 3.405 13. -pair_coeff 1 1 .2381 3.405 13. - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# define layer -# ID group atc PhysicsType ParameterFile -fix AtC internal atc elastic Ar_elastic.mat -ATC: constructing elastic coupling with parameter file Ar_elastic.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: computed mass density : 1.09915 - ATC: computed mass density : 1.09915 - ATC: computed mass density : 1.09915 - ATC: 3 materials defined from Ar_elastic.mat -#fix_modify AtC boundary Lghost -#fix_modify AtC boundary Rghost -fix_modify AtC boundary ghosts - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p - ATC: created uniform mesh with 52 nodes, 13 unique nodes, and 12 elements -fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward - ATC: created faceset obndy with 2 faces - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC initial displacement y all 0.0 -fix_modify AtC initial displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC initial velocity y all 0.0 -fix_modify AtC initial velocity z all 0.0 - -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF - ATC: created nodeset lbc with 1 nodes -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF - ATC: created nodeset rbc with 1 nodes -fix_modify AtC fix velocity x rbc 0.00000004 -#fix_modify AtC fix velocity x rbc 0. -#fix_modify AtC fix displacement x rbc 0. -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix velocity x lbc 0. - - -#fix_modify AtC output follow_ex.fe 50 -fix_modify AtC internal_quadrature off -#fix_modify AtC control lumped_lambda_solve on -#fix_modify AtC momentum control glc_velocity -#fix_modify AtC momentum control flux faceset obndy -fix_modify AtC control momentum flux interpolate -#fix_modify AtC filter scale 1000.0 - -# run to extension -compute myTemp internal temp -compute atomStress internal stress/atom -compute avgStress internal reduce sum c_atomStress[1] c_atomStress[2] c_atomStress[3] -variable myPres equal -(c_avgStress[1]+c_avgStress[2]+c_avgStress[3])/(3*vol) -thermo_style custom step c_myTemp v_myPres pe -fix_modify AtC output bar1d_fluxFE 10 text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -timestep 5 -thermo 100 -run 1000 -Setting up run ... -Memory usage per processor = 65.6268 Mbytes -Step myTemp myPres PotEng - 0 0 -0.00072339042 -4509.8851 - 100 1.7485737e-12 -0.00065677838 -4509.8851 - 200 2.1209236e-12 -0.00058835409 -4509.8851 - 300 3.1757662e-11 -0.00088336321 -4509.8851 - 400 4.4437682e-10 -0.0022808215 -4509.8852 - 500 2.1276171e-09 -0.0055205162 -4509.8852 - 600 5.3746766e-09 -0.010513144 -4509.8852 - 700 9.3752238e-09 -0.016165157 -4509.8852 - 800 1.3218953e-08 -0.02139071 -4509.8852 - 900 1.6753544e-08 -0.026203391 -4509.8852 - 1000 2.0559423e-08 -0.031228823 -4509.8852 -Loop time of 20.2117 on 4 procs for 1000 steps with 2304 atoms - -Pair time (%) = 5.83883 (28.8884) -Neigh time (%) = 2.45972 (12.1698) -Comm time (%) = 5.73308 (28.3652) -Outpt time (%) = 0.0113837 (0.0563225) -Other time (%) = 6.16865 (30.5203) - -Nlocal: 576 ave 864 max 288 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 5170 ave 6910 max 3430 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 178632 ave 288102 max 69229 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 357264 ave 577008 max 137520 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 1429056 -Ave neighs/atom = 620.25 -Neighbor list builds = 100 -Dangerous builds = 0 - -# change nodes to fixed -fix_modify AtC fix velocity x rbc 0. -fix_modify AtC fix displacement x rbc 0.0002 - -fix_modify AtC output bar1d_fluxFE 500 text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - - -# run to equilibrium -timestep 5 -thermo 100 -run 10000 -Setting up run ... -Memory usage per processor = 66.0846 Mbytes -Step myTemp myPres PotEng - 1000 2.0559423e-08 -0.031228823 -4509.8852 - 1100 2.4448613e-08 -0.036521719 -4509.8852 - 1200 2.7029986e-08 -0.040978057 -4509.8852 - 1300 2.7245337e-08 -0.042998684 -4509.8852 - 1400 2.5759549e-08 -0.041645718 -4509.8852 - 1500 2.2667557e-08 -0.037303114 -4509.8852 - 1600 1.8985753e-08 -0.031463351 -4509.8852 - 1700 1.6073802e-08 -0.025662764 -4509.8852 - 1800 1.2763714e-08 -0.020737937 -4509.8852 - 1900 7.2995795e-09 -0.01675253 -4509.8852 - 2000 2.1755431e-09 -0.013533314 -4509.8853 - 2100 1.1934319e-09 -0.011450448 -4509.8853 - 2200 5.1850465e-09 -0.011687818 -4509.8853 - 2300 1.1883622e-08 -0.015251299 -4509.8852 - 2400 1.6266667e-08 -0.021397871 -4509.8852 - 2500 1.9099042e-08 -0.02792249 -4509.8851 - 2600 2.184558e-08 -0.033185039 -4509.8852 - 2700 2.4595817e-08 -0.037175923 -4509.8852 - 2800 2.6643068e-08 -0.040355693 -4509.8852 - 2900 2.6394943e-08 -0.042183343 -4509.8852 - 3000 2.3989422e-08 -0.041411974 -4509.8852 - 3100 2.0979363e-08 -0.037465063 -4509.8851 - 3200 1.7427127e-08 -0.031310189 -4509.8852 - 3300 1.3963242e-08 -0.024887233 -4509.8852 - 3400 1.0069796e-08 -0.019686777 -4509.8852 - 3500 4.9395633e-09 -0.01603797 -4509.8853 - 3600 1.5407167e-09 -0.013620537 -4509.8853 - 3700 2.5284685e-09 -0.012392513 -4509.8853 - 3800 7.790979e-09 -0.012777012 -4509.8852 - 3900 1.3465317e-08 -0.015407232 -4509.8852 - 4000 1.7796468e-08 -0.02062936 -4509.8852 - 4100 2.137127e-08 -0.027628973 -4509.8852 - 4200 2.3606809e-08 -0.034315098 -4509.8852 - 4300 2.5221837e-08 -0.038703928 -4509.8852 - 4400 2.6247664e-08 -0.040548555 -4509.8852 - 4500 2.5017987e-08 -0.040839998 -4509.8852 - 4600 2.1628404e-08 -0.040012148 -4509.8852 - 4700 1.7878834e-08 -0.037370745 -4509.8851 - 4800 1.5934582e-08 -0.032277925 -4509.8851 - 4900 1.2990149e-08 -0.025549108 -4509.8852 - 5000 7.8316754e-09 -0.01918358 -4509.8853 - 5100 3.3266953e-09 -0.014887033 -4509.8853 - 5200 1.805252e-09 -0.01286358 -4509.8853 - 5300 4.2912871e-09 -0.012392579 -4509.8852 - 5400 9.9026848e-09 -0.013257092 -4509.8852 - 5500 1.6165255e-08 -0.015976619 -4509.8852 - 5600 2.1206295e-08 -0.020907339 -4509.8852 - 5700 2.4000025e-08 -0.027469529 -4509.8852 - 5800 2.5521345e-08 -0.034321126 -4509.8852 - 5900 2.5894586e-08 -0.039670766 -4509.8852 - 6000 2.5086791e-08 -0.042046228 -4509.8852 - 6100 2.360407e-08 -0.041352366 -4509.8852 - 6200 1.9586346e-08 -0.038824048 -4509.8852 - 6300 1.6684228e-08 -0.035608606 -4509.8852 - 6400 1.4893508e-08 -0.031584998 -4509.8852 - 6500 1.1127507e-08 -0.026164353 -4509.8852 - 6600 5.9884577e-09 -0.019764802 -4509.8853 - 6700 2.2391294e-09 -0.014210542 -4509.8853 - 6800 2.7797654e-09 -0.011431487 -4509.8853 - 6900 6.7664929e-09 -0.011810438 -4509.8852 - 7000 1.1980057e-08 -0.014206493 -4509.8852 - 7100 1.7989445e-08 -0.017536849 -4509.8852 - 7200 2.3218176e-08 -0.02190877 -4509.8852 - 7300 2.5628573e-08 -0.027653206 -4509.8852 - 7400 2.610839e-08 -0.034000347 -4509.8852 - 7500 2.4944322e-08 -0.039281243 -4509.8852 - 7600 2.2693765e-08 -0.042058723 -4509.8852 - 7700 1.9767428e-08 -0.041825858 -4509.8851 - 7800 1.6504232e-08 -0.039030684 -4509.8851 - 7900 1.4309561e-08 -0.03485307 -4509.8852 - 8000 1.3055145e-08 -0.030357952 -4509.8852 - 8100 9.5625542e-09 -0.025706075 -4509.8852 - 8200 4.6410355e-09 -0.02054295 -4509.8853 - 8300 3.2795872e-09 -0.015185677 -4509.8853 - 8400 5.509246e-09 -0.011181309 -4509.8853 - 8500 9.2654236e-09 -0.010336847 -4509.8852 - 8600 1.5169111e-08 -0.013152226 -4509.8852 - 8700 2.1124719e-08 -0.018237266 -4509.8852 - 8800 2.5607376e-08 -0.023635507 -4509.8852 - 8900 2.7829768e-08 -0.028664368 -4509.8853 - 9000 2.7490864e-08 -0.033752079 -4509.8853 - 9100 2.4629425e-08 -0.038717883 -4509.8852 - 9200 1.9856317e-08 -0.042074213 -4509.8851 - 9300 1.5754223e-08 -0.042397751 -4509.8851 - 9400 1.4158011e-08 -0.039645985 -4509.8851 - 9500 1.293562e-08 -0.034905375 -4509.8852 - 9600 1.0925115e-08 -0.029498287 -4509.8852 - 9700 8.2117111e-09 -0.024274276 -4509.8853 - 9800 4.2073503e-09 -0.019498803 -4509.8853 - 9900 3.6200071e-09 -0.015198764 -4509.8853 - 10000 7.3205984e-09 -0.011878546 -4509.8852 - 10100 1.2327605e-08 -0.010695702 -4509.8852 - 10200 1.7930358e-08 -0.012691556 -4509.8852 - 10300 2.4534101e-08 -0.017839785 -4509.8852 - 10400 2.8574489e-08 -0.024561434 -4509.8852 - 10500 2.944535e-08 -0.030655475 -4509.8852 - 10600 2.7962098e-08 -0.034958095 -4509.8852 - 10700 2.3119076e-08 -0.037998711 -4509.8852 - 10800 1.684499e-08 -0.040493081 -4509.8852 - 10900 1.2305474e-08 -0.041691151 -4509.8851 - 11000 1.1330272e-08 -0.040137729 -4509.8851 -Loop time of 198.827 on 4 procs for 10000 steps with 2304 atoms - -Pair time (%) = 58.1282 (29.2355) -Neigh time (%) = 24.4055 (12.2747) -Comm time (%) = 55.6289 (27.9785) -Outpt time (%) = 0.0868983 (0.0437054) -Other time (%) = 60.5779 (30.4676) - -Nlocal: 576 ave 864 max 288 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 5170 ave 6910 max 3430 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 178632 ave 288705 max 68731 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 357264 ave 577008 max 137520 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 1429056 -Ave neighs/atom = 620.25 -Neighbor list builds = 1000 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/elastic/bar1d_frac_step.screen b/examples/PACKAGES/atc/elastic/bar1d_frac_step.screen deleted file mode 100644 index a19821c19c2..00000000000 --- a/examples/PACKAGES/atc/elastic/bar1d_frac_step.screen +++ /dev/null @@ -1,228 +0,0 @@ -LAMMPS (30 Aug 2013) - -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.2582305 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.25823 5.25823 5.25823 - -# create atoms -region simRegion block -12 12 -3 3 -3 3 -region atomRegion block -8 8 -3 3 -3 3 -region mdRegion block -6 6 -3 3 -3 3 -boundary f p p -create_box 1 simRegion -Created orthogonal box = (-63.0988 -15.7747 -15.7747) to (63.0988 15.7747 15.7747) - 4 by 1 by 1 MPI processor grid -create_atoms 1 region atomRegion -Created 2304 atoms -mass 1 39.95 - -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -region leftghost block -8 -6 -3 3 -3 3 -region rightghost block 6 8 -3 3 -3 3 -group internal region mdInternal -1728 atoms in group internal -group Lghost region leftghost -288 atoms in group Lghost -group Rghost region rightghost -288 atoms in group Rghost -group ghosts union Lghost Rghost -576 atoms in group ghosts - -pair_style lj/cut 13. -#pair_coeff 1 1 0.010323166 3.405 13.5 -pair_coeff 1 1 .2381 3.405 13. - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# define layer -# ID group atc PhysicsType ParameterFile -fix AtC internal atc elastic Ar_elastic.mat -ATC: constructing elastic coupling with parameter file Ar_elastic.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: computed mass density : 1.09915 - ATC: computed mass density : 1.09915 - ATC: computed mass density : 1.09915 - ATC: 3 materials defined from Ar_elastic.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p - ATC: created uniform mesh with 52 nodes, 13 unique nodes, and 12 elements - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC initial displacement y all 0.0 -fix_modify AtC initial displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC initial velocity y all 0.0 -fix_modify AtC initial velocity z all 0.0 -fix_modify AtC time_integration fractional_step -fix_modify AtC internal_atom_integrate off -fix iNVE internal nve - -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF - ATC: created nodeset lbc with 1 nodes -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF - ATC: created nodeset rbc with 1 nodes -fix_modify AtC fix velocity x rbc 0.00000004 -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix velocity x lbc 0. - -# specify atom types -#fix_modify AtC boundary Lghost -#fix_modify AtC boundary Rghost -fix_modify AtC boundary ghosts - -fix_modify AtC internal_quadrature off -fix_modify AtC control localized_lambda on -fix_modify AtC control momentum flux interpolate -#fix_modify AtC control momentum hoover # tested in this mode -#fix_modify AtC filter type exponential -#fix_modify AtC filter scale 1000.0 -#fix_modify AtC filter on - -# run to extension -#fix_modify AtC output bar1d_frac_step_initFE 50 text binary -#dump D1 all atom 50 bar1d_frac_step_init.dmp -timestep 5 -thermo 100 -run 1000 -Setting up run ... -Memory usage per processor = 65.169 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -4509.8851 0 -4509.8851 26.948349 - 100 4.7374019e-13 -4509.8851 0 -4509.8851 26.94834 - 200 9.7683427e-13 -4509.8851 0 -4509.8851 26.94803 - 300 1.9565172e-11 -4509.8851 0 -4509.8851 26.946439 - 400 2.6411547e-10 -4509.8852 0 -4509.8852 26.942798 - 500 1.351766e-09 -4509.8852 0 -4509.8852 26.93773 - 600 3.6802148e-09 -4509.8852 0 -4509.8852 26.932648 - 700 6.6530697e-09 -4509.8852 0 -4509.8852 26.928033 - 800 9.5474556e-09 -4509.8852 0 -4509.8852 26.923147 - 900 1.2412323e-08 -4509.8852 0 -4509.8852 26.917542 - 1000 1.5423223e-08 -4509.8852 0 -4509.8852 26.911973 -Loop time of 19.6581 on 4 procs for 1000 steps with 2304 atoms - -Pair time (%) = 5.96992 (30.3688) -Neigh time (%) = 2.49911 (12.7129) -Comm time (%) = 6.03219 (30.6855) -Outpt time (%) = 0.000867546 (0.00441317) -Other time (%) = 5.15602 (26.2285) - -Nlocal: 576 ave 864 max 288 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 5170 ave 6910 max 3430 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 178632 ave 288910 max 68513 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 357264 ave 577008 max 137520 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 1429056 -Ave neighs/atom = 620.25 -Neighbor list builds = 100 -Dangerous builds = 0 - -# reset time -fix_modify AtC reset_time 0. -reset_timestep 0 - -# change nodes to fixed -fix_modify AtC fix velocity x rbc 0. -fix_modify AtC fix displacement x rbc 0.0002 - -fix_modify AtC output bar1d_frac_stepFE 500 text #binary - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -#fix_modify AtC output index step -#undump D1 -#dump D1 all atom 500 bar1d_frac_step.dmp - -# run to equilibrium -timestep 5 -thermo 100 -run 5000 -Setting up run ... -Memory usage per processor = 65.169 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.5423223e-08 -4509.8852 0 -4509.8852 26.911973 - 100 1.809994e-08 -4509.8852 0 -4509.8852 26.907429 - 200 1.9777109e-08 -4509.8852 0 -4509.8852 26.904241 - 300 2.0275205e-08 -4509.8852 0 -4509.8852 26.902912 - 400 1.9266773e-08 -4509.8852 0 -4509.8852 26.904281 - 500 1.6821974e-08 -4509.8851 0 -4509.8851 26.908126 - 600 1.370661e-08 -4509.8852 0 -4509.8852 26.912761 - 700 1.0292223e-08 -4509.8852 0 -4509.8852 26.916838 - 800 6.5498338e-09 -4509.8853 0 -4509.8853 26.920715 - 900 3.1643856e-09 -4509.8853 0 -4509.8853 26.925094 - 1000 1.0112513e-09 -4509.8852 0 -4509.8852 26.928958 - 1100 4.4564547e-10 -4509.8852 0 -4509.8852 26.930177 - 1200 2.264627e-09 -4509.8852 0 -4509.8852 26.92803 - 1300 6.3325706e-09 -4509.8853 0 -4509.8853 26.923952 - 1400 1.1281983e-08 -4509.8853 0 -4509.8853 26.919616 - 1500 1.5582979e-08 -4509.8852 0 -4509.8852 26.915411 - 1600 1.8378446e-08 -4509.8852 0 -4509.8852 26.911278 - 1700 1.9544417e-08 -4509.8852 0 -4509.8852 26.907886 - 1800 1.993739e-08 -4509.8851 0 -4509.8851 26.905965 - 1900 1.9956722e-08 -4509.8851 0 -4509.8851 26.905229 - 2000 1.9225238e-08 -4509.8852 0 -4509.8852 26.905144 - 2100 1.6580757e-08 -4509.8853 0 -4509.8853 26.906419 - 2200 1.2058028e-08 -4509.8853 0 -4509.8853 26.910376 - 2300 7.4549951e-09 -4509.8852 0 -4509.8852 26.916716 - 2400 4.0264612e-09 -4509.8852 0 -4509.8852 26.923054 - 2500 1.8321195e-09 -4509.8852 0 -4509.8852 26.92718 - 2600 5.8894583e-10 -4509.8852 0 -4509.8852 26.92887 - 2700 1.1822868e-09 -4509.8853 0 -4509.8853 26.928935 - 2800 4.1199827e-09 -4509.8853 0 -4509.8853 26.927485 - 2900 8.3401571e-09 -4509.8853 0 -4509.8853 26.924202 - 3000 1.2795486e-08 -4509.8852 0 -4509.8852 26.91968 - 3100 1.656454e-08 -4509.8852 0 -4509.8852 26.915184 - 3200 1.8809835e-08 -4509.8852 0 -4509.8852 26.911167 - 3300 1.9524689e-08 -4509.8852 0 -4509.8852 26.907277 - 3400 1.9239653e-08 -4509.8852 0 -4509.8852 26.904028 - 3500 1.8306513e-08 -4509.8852 0 -4509.8852 26.903155 - 3600 1.6715381e-08 -4509.8852 0 -4509.8852 26.905573 - 3700 1.4633381e-08 -4509.8851 0 -4509.8851 26.909896 - 3800 1.1933216e-08 -4509.8851 0 -4509.8851 26.913983 - 3900 8.1608505e-09 -4509.8852 0 -4509.8852 26.917338 - 4000 4.081711e-09 -4509.8853 0 -4509.8853 26.920926 - 4100 1.5631282e-09 -4509.8853 0 -4509.8853 26.924958 - 4200 1.2262219e-09 -4509.8853 0 -4509.8853 26.928167 - 4300 2.985009e-09 -4509.8852 0 -4509.8852 26.929352 - 4400 6.8933386e-09 -4509.8852 0 -4509.8852 26.928435 - 4500 1.1278724e-08 -4509.8852 0 -4509.8852 26.925624 - 4600 1.4438096e-08 -4509.8852 0 -4509.8852 26.920742 - 4700 1.6779441e-08 -4509.8852 0 -4509.8852 26.914294 - 4800 1.8690218e-08 -4509.8853 0 -4509.8853 26.908349 - 4900 1.9317873e-08 -4509.8852 0 -4509.8852 26.905059 - 5000 1.8273072e-08 -4509.8851 0 -4509.8851 26.904542 -Loop time of 97.2827 on 4 procs for 5000 steps with 2304 atoms - -Pair time (%) = 29.7789 (30.6107) -Neigh time (%) = 12.5179 (12.8676) -Comm time (%) = 29.2909 (30.109) -Outpt time (%) = 0.00928915 (0.00954861) -Other time (%) = 25.6857 (26.4032) - -Nlocal: 576 ave 864 max 288 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 5170 ave 6910 max 3430 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 178632 ave 288957 max 67836 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 357264 ave 577008 max 137520 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 1429056 -Ave neighs/atom = 620.25 -Neighbor list builds = 500 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/elastic/bar1d_ghost_flux.screen b/examples/PACKAGES/atc/elastic/bar1d_ghost_flux.screen deleted file mode 100644 index 74243c3914c..00000000000 --- a/examples/PACKAGES/atc/elastic/bar1d_ghost_flux.screen +++ /dev/null @@ -1,211 +0,0 @@ -LAMMPS (30 Aug 2013) - -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.2582305 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.25823 5.25823 5.25823 - -region simRegion block -12 12 -3 3 -3 3 -region mdRegion block -8 8 -3 3 -3 3 -boundary f p p -create_box 1 simRegion -Created orthogonal box = (-63.0988 -15.7747 -15.7747) to (63.0988 15.7747 15.7747) - 4 by 1 by 1 MPI processor grid -create_atoms 1 region mdRegion -Created 2304 atoms -mass 1 39.95 - -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -region leftghost block -8 -6 -3 3 -3 3 -region rightghost block 6 8 -3 3 -3 3 -group internal region mdInternal -1728 atoms in group internal -group Lghost region leftghost -288 atoms in group Lghost -group Rghost region rightghost -288 atoms in group Rghost -group ghosts union Lghost Rghost -576 atoms in group ghosts - -# velocities have Vcm = 0, NOTE next for lines commented out for restart -pair_style lj/cut 13. -#pair_coeff 1 1 0.010323166 3.405 13. -pair_coeff 1 1 .2381 3.405 13. - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# define layer -# ID group atc PhysicsType ParameterFile -fix AtC internal atc elastic Ar_elastic.mat -ATC: constructing elastic coupling with parameter file Ar_elastic.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: computed mass density : 1.09915 - ATC: computed mass density : 1.09915 - ATC: computed mass density : 1.09915 - ATC: 3 materials defined from Ar_elastic.mat -fix_modify AtC boundary ghosts - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p - ATC: created uniform mesh with 52 nodes, 13 unique nodes, and 12 elements -fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward - ATC: created faceset obndy with 2 faces -fix_modify AtC internal_quadrature off -fix_modify AtC internal_atom_integrate off -fix iNVE internal nve - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC fix displacement y all 0.0 -fix_modify AtC fix displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC fix velocity y all 0.0 -fix_modify AtC fix velocity z all 0.0 - -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF - ATC: created nodeset lbc with 1 nodes -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF - ATC: created nodeset rbc with 1 nodes -#fix_modify AtC fix velocity x rbc 0. -#fix_modify AtC fix displacement x rbc 0. -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix velocity x lbc 0. - -# turn on multiscale -fix_modify AtC control momentum ghost_flux - -# new boundary conditions -fix_modify AtC fix velocity x rbc 0.00000004 - - -#fix_modify AtC output follow_ex.fe 50 -#fix_modify AtC localized_lambda on -#fix_modify AtC momentum control glc_velocity -#fix_modify AtC momentum control flux faceset obndy -#fix_modify AtC control momentum flux -#fix_modify AtC control momentum ghost_flux -#fix_modify AtC filter scale 1000.0 - -# run to extension -compute myTemp internal temp -compute atomStress internal stress/atom -compute avgStress internal reduce sum c_atomStress[1] c_atomStress[2] c_atomStress[3] -variable myPres equal -(c_avgStress[1]+c_avgStress[2]+c_avgStress[3])/(3*vol) -thermo_style custom step c_myTemp v_myPres pe -fix_modify AtC output bar1d_ghost_fluxFE 500 text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -#dump D1 all atom 100 bar1d_ghost_flux.dmp -timestep 5 -thermo 100 -run 1000 -Setting up run ... -Memory usage per processor = 65.6268 Mbytes -Step myTemp myPres PotEng - 0 0 -0.00072339042 -4509.8851 - 100 7.1225566e-14 -0.00069609188 -4509.8851 - 200 3.7853133e-13 -0.00065829543 -4509.8851 - 300 1.6363911e-11 -0.00093014878 -4509.8851 - 400 2.6679578e-10 -0.0022162027 -4509.8852 - 500 1.616056e-09 -0.0053039586 -4509.8852 - 600 5.0333459e-09 -0.010270696 -4509.8852 - 700 9.7370581e-09 -0.016093983 -4509.8852 - 800 1.3809125e-08 -0.021486202 -4509.8852 - 900 1.6783957e-08 -0.026147268 -4509.8852 - 1000 1.9615527e-08 -0.030744945 -4509.8852 -Loop time of 18.3775 on 4 procs for 1000 steps with 2304 atoms - -Pair time (%) = 5.94283 (32.3375) -Neigh time (%) = 2.46573 (13.4171) -Comm time (%) = 6.00265 (32.663) -Outpt time (%) = 0.00820392 (0.044641) -Other time (%) = 3.95812 (21.5378) - -Nlocal: 576 ave 864 max 288 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 5170 ave 6910 max 3430 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 178632 ave 288581 max 68542 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 357264 ave 577008 max 137520 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 1429056 -Ave neighs/atom = 620.25 -Neighbor list builds = 100 -Dangerous builds = 0 - -# change nodes to fixed -fix_modify AtC unfix velocity x rbc -#fix_modify AtC fix displacement x rbc 0.0002 - -#fix_modify AtC output bar1d_fluxFE 500 text binary - -# run to equilibrium -timestep 5 -thermo 100 -run 3000 -Setting up run ... -Memory usage per processor = 66.0846 Mbytes -Step myTemp myPres PotEng - 1000 1.9615527e-08 -0.030744945 -4509.8852 - 1100 2.3080841e-08 -0.035570103 -4509.8852 - 1200 2.6803382e-08 -0.039749355 -4509.8852 - 1300 2.8836885e-08 -0.041881649 -4509.8852 - 1400 2.7038886e-08 -0.04118176 -4509.8852 - 1500 2.247439e-08 -0.037776265 -4509.8852 - 1600 1.8021787e-08 -0.032491325 -4509.8852 - 1700 1.4774855e-08 -0.026754505 -4509.8852 - 1800 1.2061023e-08 -0.022034601 -4509.8852 - 1900 8.5768539e-09 -0.018709001 -4509.8852 - 2000 3.6373058e-09 -0.016114748 -4509.8852 - 2100 5.3669536e-10 -0.014163462 -4509.8853 - 2200 3.2454928e-09 -0.014205399 -4509.8853 - 2300 1.030702e-08 -0.017492992 -4509.8853 - 2400 1.6038797e-08 -0.023210717 -4509.8852 - 2500 1.7061988e-08 -0.029013462 -4509.8851 - 2600 1.9296258e-08 -0.03339452 -4509.8852 - 2700 2.2816944e-08 -0.036626152 -4509.8852 - 2800 2.6944075e-08 -0.039307649 -4509.8852 - 2900 2.8170813e-08 -0.040972921 -4509.8852 - 3000 2.7256286e-08 -0.040327211 -4509.8852 - 3100 2.445985e-08 -0.036617618 -4509.8852 - 3200 1.8787648e-08 -0.03049195 -4509.8852 - 3300 1.4750104e-08 -0.023629006 -4509.8852 - 3400 1.3515772e-08 -0.017473229 -4509.8852 - 3500 1.157919e-08 -0.012114855 -4509.8851 - 3600 9.6213234e-09 -0.0064144434 -4509.8851 - 3700 9.1781574e-09 0.00062376196 -4509.8851 - 3800 9.0938842e-09 0.0087100206 -4509.885 - 3900 7.7454581e-09 0.016669158 -4509.885 - 4000 9.3314606e-09 0.023405906 -4509.885 -Loop time of 54.728 on 4 procs for 3000 steps with 2304 atoms - -Pair time (%) = 17.812 (32.5465) -Neigh time (%) = 7.39237 (13.5075) -Comm time (%) = 17.7536 (32.4397) -Outpt time (%) = 0.0253569 (0.0463326) -Other time (%) = 11.7446 (21.46) - -Nlocal: 576 ave 864 max 288 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 5170 ave 6910 max 3430 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 178632 ave 288933 max 68141 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 357264 ave 577008 max 137520 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 1429056 -Ave neighs/atom = 620.25 -Neighbor list builds = 300 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/elastic/bar1d_thermo_elastic.screen b/examples/PACKAGES/atc/elastic/bar1d_thermo_elastic.screen deleted file mode 100644 index 984047edc89..00000000000 --- a/examples/PACKAGES/atc/elastic/bar1d_thermo_elastic.screen +++ /dev/null @@ -1,113 +0,0 @@ -LAMMPS (30 Aug 2013) - -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.2582305 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.25823 5.25823 5.25823 - -# NOTE following 3 lines added for restart -boundary f p p -pair_style lj/cut 13. -read_data temp.init -Reading data file ... - orthogonal box = (-47.3241 -15.7747 -15.7747) to (47.3241 15.7747 15.7747) - 4 by 1 by 1 MPI processor grid - 2304 atoms - 2304 velocities -region simRegion block -12 12 -3 3 -3 3 -# create atoms, NOTE commented out for restart -#region mdRegion block -8 8 -3 3 -3 3 -#boundary f p p -#region mdBox block -9 9 -3 3 -3 3 -#create_box 1 mdBox -#create_atoms 1 region mdRegion -#mass 1 39.95 - -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -region leftghost block -8 -6 -3 3 -3 3 -region rightghost block 6 8 -3 3 -3 3 -group internal region mdInternal -1728 atoms in group internal -group Lghost region leftghost -288 atoms in group Lghost -group Rghost region rightghost -288 atoms in group Rghost -group ghosts union Lghost Rghost -576 atoms in group ghosts - -# velocities have Vcm = 0, NOTE next for lines commented out for restart -#velocity internal create 40. 87287 mom yes loop geom -#pair_style lj/cut 13. -##pair_coeff 1 1 0.010323166 3.405 13. -#pair_coeff 1 1 .2381 3.405 13. - -neighbor 5. bin -neigh_modify every 10 delay 0 check no -#write_restart tinit.dat - -# zero initial momentum -fix AtC internal atc elastic Ar_thermo_elastic.mat -ATC: constructing elastic coupling with parameter file Ar_thermo_elastic.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: computed mass density : 1.09915 - ATC: 1 materials defined from Ar_thermo_elastic.mat -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p - ATC: created uniform mesh with 52 nodes, 13 unique nodes, and 12 elements -fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward - ATC: created faceset obndy with 2 faces -fix_modify AtC internal_quadrature off -fix_modify AtC fix displacement x all 0. -fix_modify AtC fix displacement y all 0. -fix_modify AtC fix displacement z all 0. -fix_modify AtC fix velocity x all 0. -fix_modify AtC fix velocity y all 0. -fix_modify AtC fix velocity z all 0. -fix_modify AtC control momentum glc_velocity -#fix_modify AtC output bar1d_thermo_elastic_initializeFE 1 text #binary -timestep 0 -thermo 1 -run 1 -Setting up run ... -Memory usage per processor = 56.6533 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 29.995658 -4509.8851 0 -4303.9707 135.84496 - 1 29.920966 -4509.8851 0 -4304.4835 135.59617 -Loop time of 0.0227802 on 4 procs for 1 steps with 2304 atoms - -Pair time (%) = 0.00607026 (26.6471) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00152951 (6.71423) -Outpt time (%) = 8.60691e-05 (0.377825) -Other time (%) = 0.0150943 (66.2608) - -Nlocal: 576 ave 648 max 504 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 5677 ave 7126 max 4228 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 178632 ave 218376 max 138456 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 357264 ave 436752 max 277776 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 1429056 -Ave neighs/atom = 620.25 -Neighbor list builds = 0 -Dangerous builds = 0 -unfix AtC - -# define layer -# ID group atc PhysicsType ParameterFile -fix AtC internal atc thermo_elastic Ar_thermo_elastic.mat -ATC: constructing thermo-mechanical coupling with parameter file Ar_thermo_elastic.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: computed mass density : 1.09915 - ATC: 1 materials defined from Ar_thermo_elastic.mat -fix_modify AtC boundary ghosts -ERROR: Illegal fix_modify command (../fix.cpp:104) diff --git a/examples/PACKAGES/atc/elastic/cnt_electrostatic.screen b/examples/PACKAGES/atc/elastic/cnt_electrostatic.screen deleted file mode 100644 index f875b1889ff..00000000000 --- a/examples/PACKAGES/atc/elastic/cnt_electrostatic.screen +++ /dev/null @@ -1,1213 +0,0 @@ -LAMMPS (30 Aug 2013) -units metal -atom_style atomic - -lattice diamond 3.6 -Lattice spacing in x,y,z = 3.6 3.6 3.6 -pair_style tersoff -boundary s s f - -read_data tube_8_4.init -Reading data file ... - orthogonal box = (-4.34588 -4.34588 0) to (4.34588 4.34588 104.296) - 1 by 1 by 4 MPI processor grid - 1008 atoms - 1008 velocities - -# PARAMETERS----------------------------- -variable L equal zhi-zlo -variable R equal 12.1/2 -variable xhiFE equal 5.0*$R -variable xhiFE equal 5.0*6.0499999999999998224 -variable xloFE equal -${xhiFE} -variable xloFE equal -30.25 -variable yhiFE equal $R -variable yhiFE equal 6.0499999999999998224 -variable yloFE equal -${xhiFE} -variable yloFE equal -30.25 -variable zhiFE equal zhi -variable zloFE equal zlo+10 -print "Length $L [${zloFE}, ${zhiFE}]" -Length 104.29551668000000575 [10, 104.29551668000000575] - -variable E equal 10.0 -print "Electric field $E" -Electric field 10 -variable drhodx equal 0.0001 -variable s equal 50 -# END ----------------------------------- - -#pair_coeff * * SiC.tersoff C -pair_coeff * * ../../../../potentials/SiC.tersoff C -mass * 12.01 - -# all atoms simulation -region feRegion block ${xloFE} ${xhiFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -region feRegion block -30.25 ${xhiFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -region feRegion block -30.25 30.25 ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -region feRegion block -30.25 30.25 -30.25 ${yhiFE} ${zloFE} ${zhiFE} units box -region feRegion block -30.25 30.25 -30.25 6.0499999999999998224 ${zloFE} ${zhiFE} units box -region feRegion block -30.25 30.25 -30.25 6.0499999999999998224 10 ${zhiFE} units box -region feRegion block -30.25 30.25 -30.25 6.0499999999999998224 10 104.29551668000000575 units box -group internal region feRegion -908 atoms in group internal - -variable nAll equal count(all) -variable nGhost equal count(all)-count(internal) -print ">>> number of stationary ghosts: ${nGhost} of ${nAll}" ->>> number of stationary ghosts: 100 of 1008 - -neighbor 5. bin -neigh_modify every 10 delay 0 check no -timestep 0.0005 - -# coupling -fix AtC internal atc electrostatic CNT_electrostatic.mat -ATC: constructing electrostatic mechanical coupling with parameter file CNT_electrostatic.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: computed mass density : 2.05933 - ATC: 1 materials defined from CNT_electrostatic.mat - ATC: creating electrostatic extrinsic model - ATC: computed mass density : 2.05933 - ATC: 1 materials defined from CNT_electrostatic.mat - ATC: computed mass density : 2.05933 - ATC: 1 materials defined from CNT_electrostatic.mat -fix_modify AtC internal_quadrature off -fix_modify AtC omit atomic_charge -fix_modify AtC mesh create 5 1 12 feRegion f p f - ATC: created uniform mesh with 156 nodes, 78 unique nodes, and 60 elements - -# initial & boundary conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC initial displacement y all 0.0 -fix_modify AtC initial displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC initial velocity y all 0.0 -fix_modify AtC initial velocity z all 0.0 -fix_modify AtC initial electric_potential all 0.0 - -variable a equal -$R-0.1 -variable a equal -6.0499999999999998224-0.1 -variable b equal $R+0.1 -variable b equal 6.0499999999999998224+0.1 -fix_modify AtC mesh create_nodeset tube $a $b $a $b ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset tube -6.1499999999999994671 $b $a $b ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset tube -6.1499999999999994671 6.1499999999999994671 $a $b ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset tube -6.1499999999999994671 6.1499999999999994671 -6.1499999999999994671 $b ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset tube -6.1499999999999994671 6.1499999999999994671 -6.1499999999999994671 6.1499999999999994671 ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset tube -6.1499999999999994671 6.1499999999999994671 -6.1499999999999994671 6.1499999999999994671 10 ${zhiFE} units box -fix_modify AtC mesh create_nodeset tube -6.1499999999999994671 6.1499999999999994671 -6.1499999999999994671 6.1499999999999994671 10 104.29551668000000575 units box - ATC: created nodeset tube with 26 nodes -variable a equal ${zloFE}-0.1 -variable a equal 10-0.1 -variable b equal ${zloFE}+0.1 -variable b equal 10+0.1 -fix_modify AtC mesh create_nodeset lbc ${xloFE} ${xhiFE} ${xloFE} ${xhiFE} $a $b units box -fix_modify AtC mesh create_nodeset lbc -30.25 ${xhiFE} ${xloFE} ${xhiFE} $a $b units box -fix_modify AtC mesh create_nodeset lbc -30.25 30.25 ${xloFE} ${xhiFE} $a $b units box -fix_modify AtC mesh create_nodeset lbc -30.25 30.25 -30.25 ${xhiFE} $a $b units box -fix_modify AtC mesh create_nodeset lbc -30.25 30.25 -30.25 30.25 $a $b units box -fix_modify AtC mesh create_nodeset lbc -30.25 30.25 -30.25 30.25 9.9000000000000003553 $b units box -fix_modify AtC mesh create_nodeset lbc -30.25 30.25 -30.25 30.25 9.9000000000000003553 10.099999999999999645 units box - ATC: created nodeset lbc with 6 nodes -variable a equal ${xhiFE}-0.1 -variable a equal 30.25-0.1 -variable b equal ${xhiFE}+0.1 -variable b equal 30.25+0.1 -fix_modify AtC mesh create_nodeset top $a $b ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset top 30.149999999999998579 $b ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset top 30.149999999999998579 30.350000000000001421 ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset top 30.149999999999998579 30.350000000000001421 -30.25 ${yhiFE} ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset top 30.149999999999998579 30.350000000000001421 -30.25 6.0499999999999998224 ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset top 30.149999999999998579 30.350000000000001421 -30.25 6.0499999999999998224 10 ${zhiFE} units box -fix_modify AtC mesh create_nodeset top 30.149999999999998579 30.350000000000001421 -30.25 6.0499999999999998224 10 104.29551668000000575 units box - ATC: created nodeset top with 13 nodes -variable a equal ${xloFE}-0.1 -variable a equal -30.25-0.1 -variable b equal ${xloFE}+0.1 -variable b equal -30.25+0.1 -fix_modify AtC mesh create_nodeset bot $a $b ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset bot -30.350000000000001421 $b ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset bot -30.350000000000001421 -30.149999999999998579 ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset bot -30.350000000000001421 -30.149999999999998579 -30.25 ${yhiFE} ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset bot -30.350000000000001421 -30.149999999999998579 -30.25 6.0499999999999998224 ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset bot -30.350000000000001421 -30.149999999999998579 -30.25 6.0499999999999998224 10 ${zhiFE} units box -fix_modify AtC mesh create_nodeset bot -30.350000000000001421 -30.149999999999998579 -30.25 6.0499999999999998224 10 104.29551668000000575 units box - ATC: created nodeset bot with 13 nodes - -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix displacement y lbc 0. -fix_modify AtC fix displacement z lbc 0. -fix_modify AtC fix velocity x lbc 0. -fix_modify AtC fix velocity y lbc 0. -fix_modify AtC fix velocity z lbc 0. -fix_modify AtC fix electron_density all 0.0 -#fix_modify AtC fix electron_density tube 0.2 -fix_modify AtC fix electron_density tube linear 0 0 0 0 0 ${drhodx} 0 -fix_modify AtC fix electron_density tube linear 0 0 0 0 0 0.00010000000000000000479 0 - ATC: created function : 0 + 0(x-0)+0(y-0)+0.0001(z-0) -fix_modify AtC fix electric_potential all linear 0 0 0 $E 0 0 0 0 -fix_modify AtC fix electric_potential all linear 0 0 0 10 0 0 0 0 - ATC: created function : 0 + 10(x-0)+0(y-0)+0(z-0) - -fix_modify AtC control momentum flux - -# run -thermo_style custom step cpu etotal ke -thermo 1#$s -fix_modify AtC output cnt_electrostaticFE $s full_text -fix_modify AtC output cnt_electrostaticFE 50 full_text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -fix_modify AtC output index step -# NOTE not recognized as vector by paraview -variable uX atom x-f_AtC[1] -variable uY atom y-f_AtC[2] -variable uZ atom z-f_AtC[3] -variable rho atom mass*f_AtC[4] -dump CONFIG all custom $s cnt_electrostatic.dmp id type x y z v_uX v_uY v_uZ v_rho -dump CONFIG all custom 50 cnt_electrostatic.dmp id type x y z v_uX v_uY v_uZ v_rho -log cnt_electrostatic.log -#run 1000 - -# fixed charge, bc on potential -fix_modify AtC unfix electric_potential all -fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 0 0 -fix_modify AtC fix electric_potential lbc linear 0 0 0 10 0 0 0 0 - ATC: created function : 0 + 10(x-0)+0(y-0)+0(z-0) -fix_modify AtC fix electric_potential top linear 0 0 0 $E 0 0 0 0 -fix_modify AtC fix electric_potential top linear 0 0 0 10 0 0 0 0 - ATC: created function : 0 + 10(x-0)+0(y-0)+0(z-0) -fix_modify AtC fix electric_potential bot linear 0 0 0 $E 0 0 0 0 -fix_modify AtC fix electric_potential bot linear 0 0 0 10 0 0 0 0 - ATC: created function : 0 + 10(x-0)+0(y-0)+0(z-0) -run 1000 -Setting up run ... - ATC: WARNING: material: [cnt] cannot find electron_flux - ATC: WARNING: physics model: [electrostatic], material: [cnt] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 53.947 Mbytes -Step CPU TotEng KinEng - 0 0 -7315.3918 4.2386027e-06 - 1 0.025810003 -7315.3918 8.3975109e-06 - 2 0.045089006 -7315.3918 1.4120368e-05 - 3 0.064533949 -7315.3918 2.1378868e-05 - 4 0.083941936 -7315.3918 3.0172501e-05 - 5 0.10308599 -7315.3918 4.0500585e-05 - 6 0.12258291 -7315.3918 5.2362272e-05 - 7 0.14191604 -7315.3918 6.5756548e-05 - 8 0.16103292 -7315.3918 8.0682245e-05 - 9 0.22960401 -7315.3918 9.713804e-05 - 10 0.25665998 -7315.3918 0.00011512246 - 11 0.27592993 -7315.3918 0.00013463391 - 12 0.2951839 -7315.3918 0.00015567063 - 13 0.314291 -7315.3918 0.00017823074 - 14 0.33337688 -7315.3918 0.00020231225 - 15 0.35236502 -7315.3918 0.00022791303 - 16 0.371521 -7315.3918 0.00025503085 - 17 0.39078403 -7315.3918 0.00028366338 - 18 0.40970302 -7315.3918 0.00031380817 - 19 0.42876196 -7315.3918 0.0003454627 - 20 0.45593691 -7315.3918 0.00037862437 - 21 0.47486901 -7315.3918 0.0004132905 - 22 0.49383807 -7315.3918 0.00044945835 - 23 0.51323199 -7315.3918 0.00048712513 - 24 0.53253794 -7315.3918 0.00052628798 - 25 0.55169296 -7315.3918 0.00056694404 - 26 0.57086086 -7315.3918 0.00060909036 - 27 0.59018087 -7315.3918 0.00065272401 - 28 0.60945892 -7315.3918 0.00069784199 - 29 0.62877297 -7315.3917 0.00074444131 - 30 0.65568209 -7315.3917 0.00079251893 - 31 0.67498398 -7315.3917 0.00084207182 - 32 0.69448495 -7315.3917 0.00089309691 - 33 0.71340704 -7315.3917 0.00094559113 - 34 0.73229194 -7315.3917 0.00099955142 - 35 0.75134206 -7315.3917 0.0010549747 - 36 0.77047706 -7315.3917 0.0011118579 - 37 0.78956103 -7315.3917 0.0011701978 - 38 0.80883098 -7315.3917 0.0012299916 - 39 0.82806587 -7315.3917 0.001291236 - 40 0.85506606 -7315.3917 0.001353928 - 41 0.87416291 -7315.3917 0.0014180645 - 42 0.89339495 -7315.3917 0.0014836425 - 43 0.91239691 -7315.3917 0.0015506588 - 44 0.93148708 -7315.3917 0.0016191104 - 45 0.95069003 -7315.3917 0.0016889941 - 46 0.96962595 -7315.3917 0.0017603069 - 47 0.98870397 -7315.3917 0.0018330457 - 48 1.0075381 -7315.3917 0.0019072073 - 49 1.02637 -7315.3916 0.0019827887 - 50 1.071794 -7315.3916 0.0020597866 - 51 1.0912619 -7315.3916 0.002138198 - 52 1.110558 -7315.3916 0.0022180196 - 53 1.1298969 -7315.3916 0.0022992484 - 54 1.1492729 -7315.3916 0.0023818813 - 55 1.1688459 -7315.3916 0.0024659149 - 56 1.188256 -7315.3916 0.0025513463 - 57 1.2077119 -7315.3916 0.0026381721 - 58 1.2272811 -7315.3916 0.0027263893 - 59 1.246588 -7315.3916 0.0028159946 - 60 1.273556 -7315.3916 0.0029069848 - 61 1.292583 -7315.3916 0.0029993569 - 62 1.311583 -7315.3916 0.0030931075 - 63 1.3306439 -7315.3915 0.0031882335 - 64 1.3496621 -7315.3915 0.0032847318 - 65 1.368633 -7315.3915 0.0033825991 - 66 1.387732 -7315.3915 0.0034818323 - 67 1.4067259 -7315.3915 0.0035824284 - 68 1.425765 -7315.3915 0.0036843841 - 69 1.4447699 -7315.3915 0.0037876964 - 70 1.4717729 -7315.3915 0.0038923623 - 71 1.4907479 -7315.3915 0.0039983787 - 72 1.509676 -7315.3915 0.0041057427 - 73 1.5285609 -7315.3915 0.0042144511 - 74 1.5475359 -7315.3915 0.0043245012 - 75 1.566381 -7315.3915 0.0044358899 - 76 1.585505 -7315.3914 0.0045486143 - 77 1.604512 -7315.3914 0.0046626717 - 78 1.623523 -7315.3914 0.0047780591 - 79 1.6423631 -7315.3914 0.0048947738 - 80 1.6691709 -7315.3914 0.0050128131 - 81 1.688225 -7315.3914 0.005132174 - 82 1.70734 -7315.3914 0.0052528541 - 83 1.726284 -7315.3914 0.0053748505 - 84 1.7456961 -7315.3914 0.0054981606 - 85 1.7646549 -7315.3914 0.0056227818 - 86 1.7835369 -7315.3913 0.0057487114 - 87 1.802501 -7315.3913 0.0058759467 - 88 1.8215909 -7315.3913 0.0060044851 - 89 1.840709 -7315.3913 0.006134324 - 90 1.8676639 -7315.3913 0.0062654606 - 91 1.886904 -7315.3913 0.0063978923 - 92 1.9062901 -7315.3913 0.0065316164 - 93 1.9254501 -7315.3913 0.0066666301 - 94 1.9447529 -7315.3913 0.0068029305 - 95 1.9641259 -7315.3913 0.006940515 - 96 1.9835 -7315.3912 0.0070793805 - 97 2.0027859 -7315.3912 0.0072195241 - 98 2.0218289 -7315.3912 0.0073609428 - 99 2.0408919 -7315.3912 0.0075036336 - 100 2.0862169 -7315.3912 0.0076475932 - 101 2.1056459 -7315.3912 0.0077928183 - 102 2.124927 -7315.3912 0.0079393056 - 103 2.1443129 -7315.3912 0.0080870517 - 104 2.1635261 -7315.3912 0.0082360529 - 105 2.182955 -7315.3911 0.0083863055 - 106 2.202167 -7315.3911 0.0085378058 - 107 2.221386 -7315.3911 0.0086905498 - 108 2.240649 -7315.3911 0.0088445335 - 109 2.2600369 -7315.3911 0.0089997527 - 110 2.287184 -7315.3911 0.0091562032 - 111 2.306258 -7315.3911 0.0093138804 - 112 2.3253491 -7315.3911 0.00947278 - 113 2.3444901 -7315.3911 0.0096328972 - 114 2.3634701 -7315.391 0.0097942273 - 115 2.382374 -7315.391 0.0099567653 - 116 2.4012029 -7315.391 0.010120506 - 117 2.4202731 -7315.391 0.010285445 - 118 2.439373 -7315.391 0.010451576 - 119 2.458385 -7315.391 0.010618895 - 120 2.485244 -7315.391 0.010787395 - 121 2.5043731 -7315.391 0.010957072 - 122 2.523567 -7315.3909 0.011127918 - 123 2.5427461 -7315.3909 0.01129993 - 124 2.561985 -7315.3909 0.0114731 - 125 2.5813479 -7315.3909 0.011647424 - 126 2.600733 -7315.3909 0.011822894 - 127 2.620213 -7315.3909 0.011999506 - 128 2.639359 -7315.3909 0.012177252 - 129 2.65853 -7315.3908 0.012356127 - 130 2.6854789 -7315.3908 0.012536125 - 131 2.7047539 -7315.3908 0.012717239 - 132 2.7242579 -7315.3908 0.012899462 - 133 2.7434521 -7315.3908 0.01308279 - 134 2.762742 -7315.3908 0.013267215 - 135 2.7818921 -7315.3908 0.01345273 - 136 2.8010681 -7315.3908 0.01363933 - 137 2.820262 -7315.3907 0.013827009 - 138 2.8396969 -7315.3907 0.014015759 - 139 2.8590839 -7315.3907 0.014205574 - 140 2.8862379 -7315.3907 0.014396449 - 141 2.9057291 -7315.3907 0.014588376 - 142 2.9253891 -7315.3907 0.014781349 - 143 2.9447639 -7315.3907 0.014975362 - 144 2.9641519 -7315.3906 0.015170409 - 145 2.9833939 -7315.3906 0.015366482 - 146 3.0028679 -7315.3906 0.015563577 - 147 3.0223079 -7315.3906 0.015761685 - 148 3.041611 -7315.3906 0.015960802 - 149 3.0608749 -7315.3906 0.01616092 - 150 3.1068211 -7315.3905 0.016362034 - 151 3.126169 -7315.3905 0.016564137 - 152 3.1453221 -7315.3905 0.016767223 - 153 3.164592 -7315.3905 0.016971286 - 154 3.183759 -7315.3905 0.017176319 - 155 3.2028549 -7315.3905 0.017382317 - 156 3.2220531 -7315.3905 0.017589273 - 157 3.241303 -7315.3904 0.01779718 - 158 3.2605689 -7315.3904 0.018006034 - 159 3.2796879 -7315.3904 0.018215827 - 160 3.3069279 -7315.3904 0.018426554 - 161 3.3260081 -7315.3904 0.018638208 - 162 3.3479919 -7315.3904 0.018850784 - 163 3.3668909 -7315.3903 0.019064276 - 164 3.386133 -7315.3903 0.019278677 - 165 3.4053929 -7315.3903 0.019493981 - 166 3.4243641 -7315.3903 0.019710184 - 167 3.4435649 -7315.3903 0.019927278 - 168 3.462496 -7315.3903 0.020145259 - 169 3.4814699 -7315.3902 0.02036412 - 170 3.5086761 -7315.3902 0.020583855 - 171 3.527957 -7315.3902 0.02080446 - 172 3.5472839 -7315.3902 0.021025928 - 173 3.5667241 -7315.3902 0.021248253 - 174 3.586139 -7315.3902 0.021471431 - 175 3.605587 -7315.3901 0.021695456 - 176 3.6247211 -7315.3901 0.021920323 - 177 3.6440389 -7315.3901 0.022146026 - 178 3.6634209 -7315.3901 0.022372559 - 179 3.6828361 -7315.3901 0.022599919 - 180 3.7099049 -7315.3901 0.0228281 - 181 3.7289519 -7315.39 0.023057097 - 182 3.748337 -7315.39 0.023286904 - 183 3.7674971 -7315.39 0.023517518 - 184 3.786447 -7315.39 0.023748934 - 185 3.805578 -7315.39 0.023981146 - 186 3.824672 -7315.3899 0.024214151 - 187 3.843869 -7315.3899 0.024447944 - 188 3.8629029 -7315.3899 0.024682521 - 189 3.8818381 -7315.3899 0.024917876 - 190 3.9087589 -7315.3899 0.025154007 - 191 3.9277339 -7315.3898 0.025390909 - 192 3.9466109 -7315.3898 0.025628577 - 193 3.965786 -7315.3898 0.025867009 - 194 3.9851289 -7315.3898 0.026106199 - 195 4.0043161 -7315.3898 0.026346144 - 196 4.0235889 -7315.3897 0.026586841 - 197 4.042757 -7315.3897 0.026828285 - 198 4.061902 -7315.3897 0.027070473 - 199 4.0810261 -7315.3897 0.0273134 - 200 4.1269 -7315.3897 0.027557065 - 201 4.146244 -7315.3896 0.027801461 - 202 4.1653459 -7315.3896 0.028046587 - 203 4.184473 -7315.3896 0.028292439 - 204 4.2036469 -7315.3896 0.028539012 - 205 4.2227581 -7315.3896 0.028786304 - 206 4.2418079 -7315.3895 0.02903431 - 207 4.260839 -7315.3895 0.029283027 - 208 4.2799101 -7315.3895 0.029532451 - 209 4.298924 -7315.3895 0.029782578 - 210 4.325803 -7315.3895 0.030033406 - 211 4.344878 -7315.3894 0.030284929 - 212 4.36395 -7315.3894 0.030537145 - 213 4.3828709 -7315.3894 0.030790049 - 214 4.401973 -7315.3894 0.031043637 - 215 4.4211271 -7315.3894 0.031297905 - 216 4.440141 -7315.3893 0.03155285 - 217 4.4592459 -7315.3893 0.031808467 - 218 4.4783189 -7315.3893 0.032064752 - 219 4.497232 -7315.3893 0.0323217 - 220 4.524497 -7315.3892 0.032579308 - 221 4.5438731 -7315.3892 0.032837571 - 222 4.5631559 -7315.3892 0.033096484 - 223 4.5827029 -7315.3892 0.033356043 - 224 4.6021409 -7315.3891 0.033616243 - 225 4.621716 -7315.3891 0.03387708 - 226 4.641186 -7315.3891 0.034138548 - 227 4.66078 -7315.3891 0.034400644 - 228 4.6800609 -7315.3891 0.034663362 - 229 4.699631 -7315.389 0.034926696 - 230 4.7269449 -7315.389 0.035190644 - 231 4.746309 -7315.389 0.035455198 - 232 4.765734 -7315.389 0.035720354 - 233 4.7849801 -7315.3889 0.035986107 - 234 4.80427 -7315.3889 0.036252452 - 235 4.823611 -7315.3889 0.036519384 - 236 4.842855 -7315.3889 0.036786897 - 237 4.8620191 -7315.3888 0.037054986 - 238 4.881078 -7315.3888 0.037323645 - 239 4.8999989 -7315.3888 0.03759287 - 240 4.926945 -7315.3888 0.037862655 - 241 4.9459291 -7315.3887 0.038132995 - 242 4.9649589 -7315.3887 0.038403884 - 243 4.9840069 -7315.3887 0.038675316 - 244 5.0029941 -7315.3887 0.038947288 - 245 5.0218489 -7315.3886 0.039219793 - 246 5.040921 -7315.3886 0.039492825 - 247 5.0600369 -7315.3886 0.03976638 - 248 5.0790489 -7315.3886 0.040040452 - 249 5.098012 -7315.3885 0.040315035 - 250 5.143482 -7315.3885 0.040590125 - 251 5.162946 -7315.3885 0.040865715 - 252 5.1821089 -7315.3885 0.041141802 - 253 5.20136 -7315.3884 0.041418378 - 254 5.2206979 -7315.3884 0.041695439 - 255 5.240104 -7315.3884 0.04197298 - 256 5.2592509 -7315.3883 0.042250995 - 257 5.27842 -7315.3883 0.042529479 - 258 5.2978511 -7315.3883 0.042808427 - 259 5.3171339 -7315.3883 0.043087833 - 260 5.3445311 -7315.3882 0.043367692 - 261 5.3641701 -7315.3882 0.043648 - 262 5.3834789 -7315.3882 0.04392875 - 263 5.4028959 -7315.3882 0.044209938 - 264 5.4223039 -7315.3881 0.044491558 - 265 5.441694 -7315.3881 0.044773606 - 266 5.4612219 -7315.3881 0.045056076 - 267 5.4807689 -7315.388 0.045338964 - 268 5.5001559 -7315.388 0.045622264 - 269 5.519563 -7315.388 0.04590597 - 270 5.5462761 -7315.388 0.04619008 - 271 5.565203 -7315.3879 0.046474586 - 272 5.584223 -7315.3879 0.046759485 - 273 5.6033781 -7315.3879 0.047044772 - 274 5.622649 -7315.3878 0.047330442 - 275 5.641552 -7315.3878 0.047616491 - 276 5.660408 -7315.3878 0.047902912 - 277 5.6794081 -7315.3878 0.048189703 - 278 5.698221 -7315.3877 0.048476859 - 279 5.717113 -7315.3877 0.048764375 - 280 5.7439361 -7315.3877 0.049052246 - 281 5.762918 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0.19990796 - 809 16.600788 -7315.3629 0.20011178 - 810 16.627701 -7315.3629 0.20031496 - 811 16.646588 -7315.3628 0.20051749 - 812 16.665697 -7315.3628 0.20071936 - 813 16.684648 -7315.3627 0.20092058 - 814 16.703594 -7315.3626 0.20112113 - 815 16.722818 -7315.3626 0.20132103 - 816 16.741978 -7315.3625 0.20152025 - 817 16.760986 -7315.3625 0.2017188 - 818 16.779984 -7315.3624 0.20191667 - 819 16.799118 -7315.3624 0.20211386 - 820 16.8263 -7315.3623 0.20231036 - 821 16.845553 -7315.3622 0.20250618 - 822 16.864954 -7315.3622 0.2027013 - 823 16.884268 -7315.3621 0.20289573 - 824 16.903459 -7315.3621 0.20308946 - 825 16.922495 -7315.362 0.20328247 - 826 16.941627 -7315.362 0.20347478 - 827 16.960803 -7315.3619 0.20366638 - 828 16.980071 -7315.3618 0.20385726 - 829 16.999308 -7315.3618 0.20404742 - 830 17.0262 -7315.3617 0.20423685 - 831 17.045235 -7315.3617 0.20442555 - 832 17.064133 -7315.3616 0.20461352 - 833 17.083093 -7315.3616 0.20480075 - 834 17.102017 -7315.3615 0.20498725 - 835 17.120996 -7315.3614 0.205173 - 836 17.139901 -7315.3614 0.205358 - 837 17.15907 -7315.3613 0.20554225 - 838 17.177997 -7315.3613 0.20572574 - 839 17.197223 -7315.3612 0.20590848 - 840 17.224468 -7315.3612 0.20609045 - 841 17.243662 -7315.3611 0.20627166 - 842 17.263001 -7315.361 0.2064521 - 843 17.282404 -7315.361 0.20663177 - 844 17.301579 -7315.3609 0.20681066 - 845 17.32082 -7315.3609 0.20698878 - 846 17.340049 -7315.3608 0.20716611 - 847 17.359117 -7315.3608 0.20734266 - 848 17.378353 -7315.3607 0.20751842 - 849 17.39765 -7315.3606 0.20769339 - 850 17.443446 -7315.3606 0.20786757 - 851 17.463294 -7315.3605 0.20804095 - 852 17.482727 -7315.3605 0.20821353 - 853 17.502185 -7315.3604 0.2083853 - 854 17.521495 -7315.3604 0.20855628 - 855 17.540867 -7315.3603 0.20872644 - 856 17.560252 -7315.3602 0.20889579 - 857 17.579745 -7315.3602 0.20906433 - 858 17.599004 -7315.3601 0.20923205 - 859 17.618626 -7315.3601 0.20939895 - 860 17.645992 -7315.36 0.20956503 - 861 17.665157 -7315.3599 0.20973029 - 862 17.684302 -7315.3599 0.20989472 - 863 17.70353 -7315.3598 0.21005832 - 864 17.722694 -7315.3598 0.21022108 - 865 17.741712 -7315.3597 0.21038301 - 866 17.761069 -7315.3597 0.21054411 - 867 17.780086 -7315.3596 0.21070436 - 868 17.798971 -7315.3595 0.21086378 - 869 17.81804 -7315.3595 0.21102234 - 870 17.845231 -7315.3594 0.21118007 - 871 17.864308 -7315.3594 0.21133694 - 872 17.883326 -7315.3593 0.21149296 - 873 17.902508 -7315.3593 0.21164813 - 874 17.921543 -7315.3592 0.21180245 - 875 17.940635 -7315.3591 0.2119559 - 876 17.959632 -7315.3591 0.2121085 - 877 17.978615 -7315.359 0.21226024 - 878 17.997654 -7315.359 0.21241111 - 879 18.016698 -7315.3589 0.21256112 - 880 18.043879 -7315.3588 0.21271026 - 881 18.063193 -7315.3588 0.21285853 - 882 18.082366 -7315.3587 0.21300594 - 883 18.101469 -7315.3587 0.21315246 - 884 18.120602 -7315.3586 0.21329812 - 885 18.139791 -7315.3586 0.2134429 - 886 18.158974 -7315.3585 0.2135868 - 887 18.178113 -7315.3584 0.21372982 - 888 18.197161 -7315.3584 0.21387196 - 889 18.216521 -7315.3583 0.21401322 - 890 18.243646 -7315.3583 0.21415359 - 891 18.262677 -7315.3582 0.21429308 - 892 18.281839 -7315.3581 0.21443167 - 893 18.300928 -7315.3581 0.21456938 - 894 18.320105 -7315.358 0.2147062 - 895 18.339261 -7315.358 0.21484212 - 896 18.358159 -7315.3579 0.21497714 - 897 18.377266 -7315.3579 0.21511127 - 898 18.396412 -7315.3578 0.2152445 - 899 18.415596 -7315.3577 0.21537683 - 900 18.461248 -7315.3577 0.21550825 - 901 18.480451 -7315.3576 0.21563876 - 902 18.499647 -7315.3576 0.21576837 - 903 18.518825 -7315.3575 0.21589707 - 904 18.538025 -7315.3574 0.21602485 - 905 18.557183 -7315.3574 0.21615172 - 906 18.576312 -7315.3573 0.21627767 - 907 18.59552 -7315.3573 0.2164027 - 908 18.614709 -7315.3572 0.21652681 - 909 18.633955 -7315.3572 0.21664999 - 910 18.661065 -7315.3571 0.21677224 - 911 18.680179 -7315.357 0.21689356 - 912 18.699061 -7315.357 0.21701394 - 913 18.718336 -7315.3569 0.21713339 - 914 18.73735 -7315.3569 0.21725189 - 915 18.756466 -7315.3568 0.21736946 - 916 18.775627 -7315.3567 0.21748607 - 917 18.794877 -7315.3567 0.21760173 - 918 18.813959 -7315.3566 0.21771644 - 919 18.833135 -7315.3566 0.21783019 - 920 18.860477 -7315.3565 0.21794298 - 921 18.879801 -7315.3564 0.2180548 - 922 18.899054 -7315.3564 0.21816566 - 923 18.918125 -7315.3563 0.21827554 - 924 18.937243 -7315.3563 0.21838445 - 925 18.956377 -7315.3562 0.21849238 - 926 18.975639 -7315.3561 0.21859933 - 927 18.994689 -7315.3561 0.21870529 - 928 19.01373 -7315.356 0.21881025 - 929 19.033037 -7315.356 0.21891423 - 930 19.060503 -7315.3559 0.2190172 - 931 19.080122 -7315.3558 0.21911918 - 932 19.099722 -7315.3558 0.21922015 - 933 19.119111 -7315.3557 0.21932011 - 934 19.138812 -7315.3557 0.21941906 - 935 19.158369 -7315.3556 0.21951699 - 936 19.177379 -7315.3556 0.2196139 - 937 19.196466 -7315.3555 0.21970979 - 938 19.215691 -7315.3554 0.21980465 - 939 19.235033 -7315.3554 0.21989848 - 940 19.262133 -7315.3553 0.21999128 - 941 19.281176 -7315.3553 0.22008304 - 942 19.300346 -7315.3552 0.22017376 - 943 19.319367 -7315.3551 0.22026344 - 944 19.338294 -7315.3551 0.22035207 - 945 19.35722 -7315.355 0.22043965 - 946 19.376077 -7315.355 0.22052618 - 947 19.394983 -7315.3549 0.22061165 - 948 19.413817 -7315.3548 0.22069606 - 949 19.432723 -7315.3548 0.22077941 - 950 19.478093 -7315.3547 0.2208617 - 951 19.497418 -7315.3547 0.22094292 - 952 19.516572 -7315.3546 0.22102306 - 953 19.535964 -7315.3545 0.22110214 - 954 19.555311 -7315.3545 0.22118014 - 955 19.574763 -7315.3544 0.22125706 - 956 19.594197 -7315.3544 0.2213329 - 957 19.613595 -7315.3543 0.22140765 - 958 19.633094 -7315.3542 0.22148132 - 959 19.652629 -7315.3542 0.22155391 - 960 19.680302 -7315.3541 0.2216254 - 961 19.699927 -7315.3541 0.2216958 - 962 19.719062 -7315.354 0.2217651 - 963 19.738046 -7315.3539 0.22183331 - 964 19.757315 -7315.3539 0.22190042 - 965 19.776533 -7315.3538 0.22196643 - 966 19.795462 -7315.3538 0.22203133 - 967 19.814567 -7315.3537 0.22209513 - 968 19.833558 -7315.3536 0.22215783 - 969 19.852703 -7315.3536 0.22221941 - 970 19.879659 -7315.3535 0.22227989 - 971 19.898603 -7315.3535 0.22233925 - 972 19.917726 -7315.3534 0.2223975 - 973 19.936822 -7315.3533 0.22245464 - 974 19.955994 -7315.3533 0.22251066 - 975 19.975032 -7315.3532 0.22256556 - 976 19.994185 -7315.3532 0.22261935 - 977 20.013388 -7315.3531 0.22267201 - 978 20.032566 -7315.353 0.22272356 - 979 20.051608 -7315.353 0.22277398 - 980 20.078494 -7315.3529 0.22282328 - 981 20.09753 -7315.3529 0.22287146 - 982 20.116552 -7315.3528 0.22291852 - 983 20.13569 -7315.3527 0.22296445 - 984 20.154826 -7315.3527 0.22300925 - 985 20.174111 -7315.3526 0.22305293 - 986 20.193338 -7315.3526 0.22309548 - 987 20.212268 -7315.3525 0.2231369 - 988 20.231171 -7315.3524 0.2231772 - 989 20.25031 -7315.3524 0.22321637 - 990 20.277598 -7315.3523 0.22325442 - 991 20.297066 -7315.3523 0.22329133 - 992 20.316495 -7315.3522 0.22332712 - 993 20.336066 -7315.3521 0.22336179 - 994 20.355236 -7315.3521 0.22339532 - 995 20.37456 -7315.352 0.22342773 - 996 20.393788 -7315.352 0.22345901 - 997 20.413065 -7315.3519 0.22348916 - 998 20.432142 -7315.3518 0.22351819 - 999 20.451374 -7315.3518 0.22354609 - 1000 20.497102 -7315.3517 0.22357286 -Loop time of 20.4971 on 4 procs for 1000 steps with 1008 atoms - -Pair time (%) = 3.04551 (14.8582) -Neigh time (%) = 0.158295 (0.772279) -Comm time (%) = 0.126693 (0.6181) -Outpt time (%) = 0.410083 (2.00069) -Other time (%) = 16.7565 (81.7507) - -Nlocal: 252 ave 256 max 248 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 103 ave 140 max 68 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 15183 ave 15624 max 14492 min -Histogram: 1 0 0 0 1 0 0 0 0 2 - -Total # of neighbors = 60732 -Ave neighs/atom = 60.25 -Neighbor list builds = 100 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/elastic/cnt_electrostatic2.screen b/examples/PACKAGES/atc/elastic/cnt_electrostatic2.screen deleted file mode 100644 index d44892fbfa7..00000000000 --- a/examples/PACKAGES/atc/elastic/cnt_electrostatic2.screen +++ /dev/null @@ -1,215 +0,0 @@ -LAMMPS (30 Aug 2013) -units metal -atom_style atomic - -lattice diamond 3.6 -Lattice spacing in x,y,z = 3.6 3.6 3.6 -boundary f f f - -#region box block -4.3458792459312239 4.3458792459312328 -4.3458792459312168 4.3458792459312203 0.0 104.29551668 units box -#region box block 0 10 0 10 0 10 -#create_box 1 box -#group box region box -#atom_modify sort 0 1 - -pair_style tersoff -read_data tube_8_4.init -Reading data file ... - orthogonal box = (-4.34588 -4.34588 0) to (4.34588 4.34588 104.296) - 1 by 1 by 4 MPI processor grid - 1008 atoms - 1008 velocities -pair_coeff * * ../../../../potentials/SiC.tersoff C -mass * 12.01 - -# PARAMETERS----------------------------- -variable L equal zhi-zlo -variable R equal 12.1/2 -variable xhiFE equal 5.0*$R -variable xhiFE equal 5.0*6.0499999999999998224 -variable xloFE equal -${xhiFE} -variable xloFE equal -30.25 -variable yhiFE equal $R -variable yhiFE equal 6.0499999999999998224 -variable yloFE equal -${xhiFE} -variable yloFE equal -30.25 -variable zhiFE equal zhi -variable zloFE equal zlo+10 -print "Length $L [${zloFE}, ${zhiFE}]" -Length 104.29551668000000575 [10, 104.29551668000000575] - -variable E equal 0.01 # 1.0 10.0 0.01 -variable V equal $E*${zloFE} -variable V equal 0.010000000000000000208*${zloFE} -variable V equal 0.010000000000000000208*10 -variable V equal 2 -print "Electric field $E ref.voltage $V" -Electric field 0.010000000000000000208 ref.voltage 2 -variable s equal 20 -# END ----------------------------------- - -# all atoms simulation -region feRegion block ${xloFE} ${xhiFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -region feRegion block -30.25 ${xhiFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -region feRegion block -30.25 30.25 ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -region feRegion block -30.25 30.25 -30.25 ${yhiFE} ${zloFE} ${zhiFE} units box -region feRegion block -30.25 30.25 -30.25 6.0499999999999998224 ${zloFE} ${zhiFE} units box -region feRegion block -30.25 30.25 -30.25 6.0499999999999998224 10 ${zhiFE} units box -region feRegion block -30.25 30.25 -30.25 6.0499999999999998224 10 104.29551668000000575 units box -group internal region feRegion -908 atoms in group internal - -variable nAll equal count(all) -variable nGhost equal count(all)-count(internal) -print ">>> number of stationary ghosts: ${nGhost} of ${nAll}" ->>> number of stationary ghosts: 100 of 1008 - -#neighbor 5. bin -#neigh_modify every 10 delay 0 check no -timestep 0.0005 - -# coupling -fix AtC internal atc electrostatic-equilibrium CNT_electrostatic2.mat -ATC: constructing equilibrium electrostatic coupling with parameter file CNT_electrostatic2.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: computed mass density : 2.05933 - ATC: 1 materials defined from CNT_electrostatic2.mat - ATC: creating electrostatic extrinsic model - ATC: computed mass density : 2.05933 - ATC: 1 materials defined from CNT_electrostatic2.mat - ATC: computed mass density : 2.05933 - ATC: 1 materials defined from CNT_electrostatic2.mat -fix_modify AtC omit atomic_charge -#fix_modify AtC internal_quadrature off <<<< ??? -variable alat equal 1.42 -variable w equal ${alat}*${alat}*3.*sqrt(3.)/4.0 -variable w equal 1.4199999999999999289*${alat}*3.*sqrt(3.)/4.0 -variable w equal 1.4199999999999999289*1.4199999999999999289*3.*sqrt(3.)/4.0 -#variable w equal 10 -fix_modify AtC atom_weight constant internal $w -fix_modify AtC atom_weight constant internal 2.6193804362864128166 -fix_modify AtC source_integration atom -fix_modify AtC atom_element_map eulerian 1 -fix_modify AtC mesh create 5 1 12 feRegion f p f - ATC: created uniform mesh with 156 nodes, 78 unique nodes, and 60 elements -fix_modify AtC control momentum flux -#fix_modify AtC extrinsic poisson_solver max_iterations 5 - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC initial displacement y all 0.0 -fix_modify AtC initial displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC initial velocity y all 0.0 -fix_modify AtC initial velocity z all 0.0 - -#variable a equal -$R-0.1 -#variable b equal $R+0.1 -#fix_modify AtC mesh create_nodeset tube $a $b $a $b ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset lbc ${xloFE} ${xhiFE} ${xloFE} ${xhiFE} ${zloFE} ${zloFE} units box -fix_modify AtC mesh create_nodeset lbc -30.25 ${xhiFE} ${xloFE} ${xhiFE} ${zloFE} ${zloFE} units box -fix_modify AtC mesh create_nodeset lbc -30.25 30.25 ${xloFE} ${xhiFE} ${zloFE} ${zloFE} units box -fix_modify AtC mesh create_nodeset lbc -30.25 30.25 -30.25 ${xhiFE} ${zloFE} ${zloFE} units box -fix_modify AtC mesh create_nodeset lbc -30.25 30.25 -30.25 30.25 ${zloFE} ${zloFE} units box -fix_modify AtC mesh create_nodeset lbc -30.25 30.25 -30.25 30.25 10 ${zloFE} units box -fix_modify AtC mesh create_nodeset lbc -30.25 30.25 -30.25 30.25 10 10 units box - ATC: created nodeset lbc with 6 nodes -fix_modify AtC mesh create_nodeset rbc ${xloFE} ${xhiFE} ${xloFE} ${xhiFE} ${zhiFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset rbc -30.25 ${xhiFE} ${xloFE} ${xhiFE} ${zhiFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset rbc -30.25 30.25 ${xloFE} ${xhiFE} ${zhiFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset rbc -30.25 30.25 -30.25 ${xhiFE} ${zhiFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset rbc -30.25 30.25 -30.25 30.25 ${zhiFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset rbc -30.25 30.25 -30.25 30.25 104.29551668000000575 ${zhiFE} units box -fix_modify AtC mesh create_nodeset rbc -30.25 30.25 -30.25 30.25 104.29551668000000575 104.29551668000000575 units box - ATC: created nodeset rbc with 6 nodes -fix_modify AtC mesh create_nodeset bot ${xloFE} ${xloFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset bot -30.25 ${xloFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset bot -30.25 -30.25 ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset bot -30.25 -30.25 -30.25 ${yhiFE} ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset bot -30.25 -30.25 -30.25 6.0499999999999998224 ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset bot -30.25 -30.25 -30.25 6.0499999999999998224 10 ${zhiFE} units box -fix_modify AtC mesh create_nodeset bot -30.25 -30.25 -30.25 6.0499999999999998224 10 104.29551668000000575 units box - ATC: created nodeset bot with 13 nodes -fix_modify AtC mesh create_nodeset top ${xhiFE} ${xhiFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset top 30.25 ${xhiFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset top 30.25 30.25 ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset top 30.25 30.25 -30.25 ${yhiFE} ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset top 30.25 30.25 -30.25 6.0499999999999998224 ${zloFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset top 30.25 30.25 -30.25 6.0499999999999998224 10 ${zhiFE} units box -fix_modify AtC mesh create_nodeset top 30.25 30.25 -30.25 6.0499999999999998224 10 104.29551668000000575 units box - ATC: created nodeset top with 13 nodes - -# boundary conditions -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix displacement y lbc 0. -fix_modify AtC fix displacement z lbc 0. -fix_modify AtC fix velocity x lbc 0. -fix_modify AtC fix velocity y lbc 0. -fix_modify AtC fix velocity z lbc 0. -fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 $V -fix_modify AtC fix electric_potential lbc linear 0 0 0 0.010000000000000000208 0 0 $V -fix_modify AtC fix electric_potential lbc linear 0 0 0 0.010000000000000000208 0 0 2 - ATC: created function : 2 + 0.01(x-0)+0(y-0)+0(z-0) -#fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 $V -##fix_modify AtC fix electric_potential top linear 0 0 0 $E 0 0 $V -fix_modify AtC fix electric_potential bot linear 0 0 0 $E 0 0 $V -fix_modify AtC fix electric_potential bot linear 0 0 0 0.010000000000000000208 0 0 $V -fix_modify AtC fix electric_potential bot linear 0 0 0 0.010000000000000000208 0 0 2 - ATC: created function : 2 + 0.01(x-0)+0(y-0)+0(z-0) - -# run -thermo_style custom step cpu etotal ke -thermo $s -thermo 20 -fix_modify AtC output cnt_electrostatic2FE $s full_text # binary -fix_modify AtC output cnt_electrostatic2FE 20 full_text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -fix_modify AtC output index step -# NOTE not recognized as vector by paraview -variable uX atom x-f_AtC[1] -variable uY atom y-f_AtC[2] -variable uZ atom z-f_AtC[3] -variable rho atom mass*f_AtC[4] -dump CONFIG all custom $s cnt_electrostatic2.dmp id type x y z v_uX v_uY v_uZ v_rho -dump CONFIG all custom 20 cnt_electrostatic2.dmp id type x y z v_uX v_uY v_uZ v_rho -log cnt_electrostatic2.log - -#run $s -run 100 -Setting up run ... - ATC: WARNING: all initial conditions for electron_density have not been defined and the undefined are assumed zero - ATC: WARNING: all initial conditions for electric_potential have not been defined and the undefined are assumed zero -Memory usage per processor = 53.9593 Mbytes -Step CPU TotEng KinEng - 0 0 -7315.3918 4.2386027e-06 - 20 0.92063498 -7315.3918 0.0003453277 - 40 1.51669 -7315.3918 0.0012274403 - 60 2.113302 -7315.3918 0.0026370119 - 80 2.7108579 -7315.3918 0.004552872 - 100 3.3048739 -7315.3918 0.0069472253 -Loop time of 3.3049 on 4 procs for 100 steps with 1008 atoms - -Pair time (%) = 0.198261 (5.99899) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0253496 (0.76703) -Outpt time (%) = 0.0820183 (2.48171) -Other time (%) = 2.99928 (90.7523) - -Nlocal: 252 ave 256 max 248 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 59 ave 80 max 40 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 4456 ave 4608 max 4304 min -Histogram: 1 0 0 0 1 1 0 0 0 1 - -Total # of neighbors = 17824 -Ave neighs/atom = 17.6825 -Neighbor list builds = 0 -Dangerous builds = 0 - -# NOTE try fix charge on tip diff --git a/examples/PACKAGES/atc/elastic/cnt_fixed_charge.screen b/examples/PACKAGES/atc/elastic/cnt_fixed_charge.screen deleted file mode 100644 index ce1cf0f6174..00000000000 --- a/examples/PACKAGES/atc/elastic/cnt_fixed_charge.screen +++ /dev/null @@ -1,351 +0,0 @@ -LAMMPS (30 Aug 2013) -units metal -atom_style charge -dielectric 1. - -variable type string "_charge" -boundary s s f -# read in CNT -read_data cnt_9_0_100${type}.init -read_data cnt_9_0_100_charge.init -Reading data file ... - orthogonal box = (-7.04598 -7.04598 0) to (7.04598 7.04598 100) - 1 by 1 by 4 MPI processor grid - 846 atoms -lattice diamond 3.6 # NOTE ??? -Lattice spacing in x,y,z = 3.6 3.6 3.6 -pair_style airebo 3.0 -pair_coeff * * ./CH.airebo C -mass * 12.01 - -# PARAMETERS----------------------------- -variable dt equal 0.0005 -variable L equal zhi-zlo -variable zhi equal zhi -variable zTip equal ${zhi}-2.0 -variable zTip equal 100-2.0 -variable zFree equal zhi -variable R equal 12.1/2 -variable xhiFE equal 5.0*$R -variable xhiFE equal 5.0*6.0499999999999998224 -variable xloFE equal -${xhiFE} -variable xloFE equal -30.25 -variable yhiFE equal $R -variable yhiFE equal 6.0499999999999998224 -variable yloFE equal -${yhiFE} -variable yloFE equal -6.0499999999999998224 -variable zloFE equal zlo+10 # create fixed ghosts -variable zhiFE equal zhi+(zhi-${zloFE})/12*2 -variable zhiFE equal zhi+(zhi-10)/12*2 -variable Lfree equal zhi-${zloFE} -variable Lfree equal zhi-10 -variable nx equal 10 # 5 -variable nz equal 14 # 12 -print "Length $L [${zloFE}, ${zhiFE}] ${zTip}" -Length 100 [10, 115] 98 - -#variable E equal 0.1 # bias 1.0 -variable Vb equal 0.0 # bias -variable Vg equal 0.5 # gate/modulation -print "bias voltage ${Vb}, gate voltage ${Vg}" -bias voltage 0, gate voltage 0.5 - -variable n equal 100000 -variable s equal 250 -# END ----------------------------------- - -# all atoms simulation -region feRegion block ${xloFE} ${xhiFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -region feRegion block -30.25 ${xhiFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -region feRegion block -30.25 30.25 ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -region feRegion block -30.25 30.25 -6.0499999999999998224 ${yhiFE} ${zloFE} ${zhiFE} units box -region feRegion block -30.25 30.25 -6.0499999999999998224 6.0499999999999998224 ${zloFE} ${zhiFE} units box -region feRegion block -30.25 30.25 -6.0499999999999998224 6.0499999999999998224 10 ${zhiFE} units box -region feRegion block -30.25 30.25 -6.0499999999999998224 6.0499999999999998224 10 115 units box -group internal region feRegion -756 atoms in group internal -group fixed subtract all internal -90 atoms in group fixed -fix FIX fixed setforce 0 0 0 -thermo 100 -#minimize 0 0 1000 1000 -#write_restart cnt_in_box0.rst - -region TIP block INF INF INF INF ${zTip} INF units box -region TIP block INF INF INF INF 98 INF units box -group TIP region TIP -9 atoms in group TIP - -variable nAll equal count(all) -variable nGhost equal count(all)-count(internal) -variable nTip equal count(TIP) -print ">>> number of stationary ghosts: ${nGhost} of ${nAll}" ->>> number of stationary ghosts: 90 of 846 -print ">>> number of tip atoms : ${nTip}" ->>> number of tip atoms : 9 - -neighbor 5. bin -neigh_modify every 10 delay 0 check no -timestep ${dt} -timestep 0.00050000000000000001041 -variable tag string "cnt_fixed_charge" - -# set charge on tip -variable C equal -0.1 # -0.01 -0.0001102 -print "charge $C [e]" -charge -0.10000000000000000555 [e] -variable c equal $C/${nTip} -variable c equal -0.10000000000000000555/${nTip} -variable c equal -0.10000000000000000555/9 -set group TIP charge $c -set group TIP charge -0.011111111111111111535 -Setting atom values ... - 9 settings made for charge - -# coupling -fix AtC internal atc electrostatic CNT_id.mat -ATC: constructing electrostatic mechanical coupling with parameter file CNT_id.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: computed mass density : 2.05933 - ATC: 1 materials defined from CNT_id.mat - ATC: creating electrostatic extrinsic model - ATC: computed mass density : 2.05933 - ATC: 1 materials defined from CNT_id.mat - ATC: computed mass density : 2.05933 - ATC: 1 materials defined from CNT_id.mat -fix_modify AtC include atomic_charge -fix_modify AtC internal_quadrature off -# note weights don't affect phi or f -fix_modify AtC atom_weight constant internal 1.0 -fix_modify AtC extrinsic short_range off -#fix_modify AtC atom_element_map eulerian 1 -fix_modify AtC control momentum flux - - -fix_modify AtC mesh create ${nx} 1 ${nz} feRegion f p f -fix_modify AtC mesh create 10 1 ${nz} feRegion f p f -fix_modify AtC mesh create 10 1 14 feRegion f p f - ATC: created uniform mesh with 330 nodes, 165 unique nodes, and 140 elements - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC initial displacement y all 0.0 -fix_modify AtC initial displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC initial velocity y all 0.0 -fix_modify AtC initial velocity z all 0.0 -fix_modify AtC initial electric_potential all 0.0 - -# node sets -variable t equal 1.1*$R -variable t equal 1.1*6.0499999999999998224 -fix_modify AtC mesh create_nodeset tube -$t $t -$t $t ${zloFE} ${zFree} units box -fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 $t -$t $t ${zloFE} ${zFree} units box -fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 6.6550000000000002487 -$t $t ${zloFE} ${zFree} units box -fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 $t ${zloFE} ${zFree} units box -fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 ${zloFE} ${zFree} units box -fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 10 ${zFree} units box -fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 10 100 units box - ATC: created nodeset tube with 39 nodes -fix_modify AtC mesh create_nodeset lefttube -$t $t -$t $t ${zloFE} ${zloFE} units box -fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 $t -$t $t ${zloFE} ${zloFE} units box -fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 6.6550000000000002487 -$t $t ${zloFE} ${zloFE} units box -fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 $t ${zloFE} ${zloFE} units box -fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 ${zloFE} ${zloFE} units box -fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 10 ${zloFE} units box -fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 10 10 units box - ATC: created nodeset lefttube with 3 nodes -fix_modify AtC mesh create_nodeset rbc INF INF INF INF ${zhiFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset rbc INF INF INF INF 115 ${zhiFE} units box -fix_modify AtC mesh create_nodeset rbc INF INF INF INF 115 115 units box - ATC: created nodeset rbc with 11 nodes -fix_modify AtC mesh create_nodeset lbc INF INF INF INF ${zloFE} ${zloFE} units box -fix_modify AtC mesh create_nodeset lbc INF INF INF INF 10 ${zloFE} units box -fix_modify AtC mesh create_nodeset lbc INF INF INF INF 10 10 units box - ATC: created nodeset lbc with 11 nodes -fix_modify AtC mesh create_nodeset top ${xhiFE} ${xhiFE} INF INF INF INF units box -fix_modify AtC mesh create_nodeset top 30.25 ${xhiFE} INF INF INF INF units box -fix_modify AtC mesh create_nodeset top 30.25 30.25 INF INF INF INF units box - ATC: created nodeset top with 15 nodes -fix_modify AtC mesh create_nodeset bot ${xloFE} ${xloFE} INF INF INF INF units box -fix_modify AtC mesh create_nodeset bot -30.25 ${xloFE} INF INF INF INF units box -fix_modify AtC mesh create_nodeset bot -30.25 -30.25 INF INF INF INF units box - ATC: created nodeset bot with 15 nodes - -# boundary conditions -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix displacement y lbc 0. -fix_modify AtC fix displacement z lbc 0. -fix_modify AtC fix velocity x lbc 0. -fix_modify AtC fix velocity y lbc 0. -fix_modify AtC fix velocity z lbc 0. -# ground -fix_modify AtC fix electric_potential lbc 0 -# bias -fix_modify AtC fix electric_potential rbc ${Vb} -fix_modify AtC fix electric_potential rbc 0 -# gate -fix_modify AtC fix electric_potential bot ${Vg} -fix_modify AtC fix electric_potential bot 0.5 - -# run -compute CM TIP com -compute q all property/atom q -compute Q all reduce sum c_q -compute FSUM all reduce sum fx fy fz -thermo_style custom step etotal ke c_CM[1] c_CM[2] c_CM[3] c_Q f_AtC[4] f_AtC[5] f_AtC[6] f_AtC[7] f_FIX[1] f_FIX[2] f_FIX[3] f_AtC c_FSUM[1] -thermo $s -thermo 250 -log ${tag}.log -log cnt_fixed_charge.log -#run $n -#run $n -thermo 10 -timestep 0.0 -min_modify line quadratic -minimize 0 0 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) -Setting up minimization ... - ATC: WARNING: all initial conditions for electron_density have not been defined and the undefined are assumed zero - ATC: WARNING: material: [cnt0] cannot find electron_flux - ATC: WARNING: physics model: [electrostatic], material: [cnt0] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 54.7522 Mbytes -Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] - 0 -6146.2653 0 -1.2222229e-10 1.1111297e-10 98.69 -0.1 0 0 0 -0.00094915808 9.0465829e-16 -2.9442594e-15 8.5762791 0.26756106 -0.00094915808 - 10 -6148.5953 0 -2.4439829e-05 -2.2098859e-10 98.493704 -0.1 0 0 0 -0.00094915808 1.2097899e-09 -1.5843514e-09 8.9290595 0.26659976 -0.00094915929 - 20 -6149.6563 0 -0.0001026377 -1.2280254e-10 98.220511 -0.1 0 0 0 -0.00094915808 -1.2490271e-10 1.3882666e-11 9.0170586 0.26585869 -0.00094915796 - 30 -6150.5918 0 -0.00018409212 -1.5241986e-10 98.082714 -0.1 0 0 0 -0.00094915808 1.1496787e-09 -5.0626918e-10 8.9773134 0.26549134 -0.00094915923 - 40 -6151.5228 0 -0.00028729352 -1.255161e-10 97.911408 -0.1 0 0 0 -0.00094915808 -7.0229746e-12 2.277342e-10 8.9692427 0.26498393 -0.00094915808 - 50 -6152.4762 0 -0.00040932626 -1.3818574e-12 97.725058 -0.1 0 0 0 -0.00094915808 6.9526046e-11 1.9786892e-10 8.9900875 0.26449594 -0.00094915815 - 60 -6153.4274 0 -0.00055067345 1.805009e-10 97.514368 -0.1 0 0 0 -0.00094915808 -2.4739767e-10 5.8424452e-10 8.9790629 0.26387994 -0.00094915784 - 70 -6154.3557 0 -0.00070066137 1.0114613e-10 97.330744 -0.1 0 0 0 -0.00094915808 -2.6211632e-10 7.052493e-10 8.9849075 0.26339716 -0.00094915782 - 80 -6155.267 0 -0.00085596687 -1.0710927e-10 97.147959 -0.1 0 0 0 -0.00094915808 4.4143026e-07 1.6718385e-10 5.3206144 0.26285936 -0.00094959951 - 90 -6155.4335 0 -0.00088765763 -1.7962733e-11 97.118985 -0.1 0 0 0 -0.00094915808 -3.2852156e-07 -2.142539e-10 1.9421081 0.2627935 -0.00094882956 - 100 -6155.4688 0 -0.00092338115 4.3179489e-12 97.108467 -0.1 0 0 0 -0.00094915808 2.1921637e-06 3.277627e-10 1.8128583 0.26276227 -0.00095135025 - 110 -6155.4937 0 -0.0009583995 2.7080132e-11 97.099066 -0.1 0 0 0 -0.00094915808 -6.6593497e-07 3.1466135e-10 1.6760028 0.26273976 -0.00094849215 - 120 -6155.5192 0 -0.0010096681 7.5495905e-12 97.084131 -0.1 0 0 0 -0.00094915808 4.1925486e-06 -3.3057391e-10 0.84688966 0.26269582 -0.00095335063 - 130 -6155.5475 0 -0.0010984064 -2.2204658e-11 97.037469 -0.1 0 0 0 -0.00094915808 1.6487881e-05 7.877601e-10 -0.24391523 0.26256701 -0.00096564596 - 140 -6155.5674 0 -0.0011643139 -5.8625528e-12 96.997016 -0.1 0 0 0 -0.00094915808 1.9922307e-05 2.8145019e-10 0.21107429 0.26245307 -0.00096908039 - 150 -6155.5802 0 -0.0012261174 1.6615978e-12 96.978462 -0.1 0 0 0 -0.00094915808 2.3564757e-05 -6.1453672e-10 0.34197533 0.26240133 -0.00097272284 - 160 -6155.5842 0 -0.0012567683 4.1015453e-12 96.969841 -0.1 0 0 0 -0.00094915808 -1.8048071e-05 -7.4358615e-10 0.24350595 0.26237804 -0.00093111001 - 170 -6155.5848 0 -0.0012749252 3.2100637e-12 96.96678 -0.1 0 0 0 -0.00094915808 -5.8709343e-05 -1.0101609e-10 0.23678759 0.26236915 -0.00089044874 - 180 -6155.5863 0 -0.0013921995 9.5094171e-12 96.955174 -0.1 0 0 0 -0.00094915808 -0.00026288245 2.257e-09 0.27067485 0.2623373 -0.00068627564 - 190 -6155.5869 0 -0.001448131 2.9297299e-11 96.95023 -0.1 0 0 0 -0.00094915808 -0.00022357532 -5.3015481e-10 0.25119591 0.26232192 -0.00072558276 - 200 -6155.5875 0 -0.0015072261 1.2995721e-11 96.946996 -0.1 0 0 0 -0.00094915808 3.676363e-06 -1.6247639e-09 0.14855078 0.26231405 -0.00095283445 - 210 -6155.5884 0 -0.0016446609 -5.6541246e-11 96.941051 -0.1 0 0 0 -0.00094915808 0.00012779831 5.5608749e-09 0.071556101 0.2622972 -0.0010769564 - 220 -6155.5885 0 -0.0016649389 -1.4916073e-11 96.940172 -0.1 0 0 0 -0.00094915808 2.8769126e-05 7.3325474e-10 0.072836172 0.26229459 -0.00097792721 - 230 -6155.5886 0 -0.0016840656 3.0271757e-11 96.93972 -0.1 0 0 0 -0.00094915808 -8.2275147e-05 -3.2732419e-09 0.038242471 0.26229362 -0.00086688294 - 240 -6155.5886 0 -0.0017104776 1.1844187e-12 96.939312 -0.1 0 0 0 -0.00094915808 1.3323934e-06 4.6833365e-10 0.029894245 0.2622922 -0.00095049048 - 250 -6155.5886 0 -0.001782375 -5.1737556e-11 96.938585 -0.1 0 0 0 -0.00094915808 0.00010776134 5.532132e-09 0.015593573 0.26229021 -0.0010569194 - 260 -6155.5886 0 -0.0018325003 1.4170213e-11 96.938021 -0.1 0 0 0 -0.00094915808 -0.00011466701 -1.8404319e-09 0.0074676942 0.26228875 -0.00083449107 - 270 -6155.5887 0 -0.0018909045 4.5008271e-12 96.93745 -0.1 0 0 0 -0.00094915808 0.00013183246 -4.7505827e-10 0.012466474 0.26228709 -0.0010809905 - 280 -6155.5887 0 -0.0019654593 -2.0855882e-11 96.936554 -0.1 0 0 0 -0.00094915808 0.000169485 -5.926811e-11 -0.0067531896 0.26228461 -0.0011186431 - 290 -6155.5887 0 -0.0020221999 -8.6767858e-12 96.935891 -0.1 0 0 0 -0.00094915808 -5.3692915e-05 1.0159278e-09 -0.0018194713 0.26228254 -0.00089546517 - 300 -6155.5887 0 -0.0020344145 -5.607299e-14 96.935775 -0.1 0 0 0 -0.00094915808 -1.5062541e-05 3.3229655e-10 0.0029236218 0.26228228 -0.00093409554 - 310 -6155.5887 0 -0.0020565506 -8.9663374e-12 96.935684 -0.1 0 0 0 -0.00094915808 0.00020002046 -1.267435e-09 0.003519094 0.26228199 -0.0011491785 - 320 -6155.5887 0 -0.0021315555 -1.4536397e-11 96.93549 -0.1 0 0 0 -0.00094915808 0.00011130878 1.691832e-10 0.0035264974 0.26228133 -0.0010604669 - 330 -6155.5887 0 -0.0021892704 2.8975537e-12 96.935359 -0.1 0 0 0 -0.00094915808 2.1304961e-05 -6.0918033e-10 0.0032239388 0.26228087 -0.00097046304 - 340 -6155.5887 0 -0.002267819 2.8726725e-12 96.935208 -0.1 0 0 0 -0.00094915808 -0.00012295621 1.4278825e-09 0.0015958494 0.26228031 -0.00082620188 - 350 -6155.5887 0 -0.0023365018 7.5696565e-12 96.935104 -0.1 0 0 0 -0.00094915808 -3.8319531e-05 2.8702501e-10 -0.00070205167 0.26227999 -0.00091083855 - 360 -6155.5887 0 -0.00237721 -9.4045843e-12 96.935064 -0.1 0 0 0 -0.00094915808 0.00015892958 -1.1733697e-09 -0.0021409156 0.26227985 -0.0011080877 - 370 -6155.5887 0 -0.0024126534 -1.8974906e-11 96.935058 -0.1 0 0 0 -0.00094915808 0.00013759568 4.1426828e-10 -0.0021373479 0.26227982 -0.0010867538 - 380 -6155.5887 0 -0.0024420366 3.1870067e-12 96.93505 -0.1 0 0 0 -0.00094915808 6.0222094e-05 -4.9318939e-10 -0.0021696981 0.26227978 -0.0010093802 - 390 -6155.5887 0 -0.0024987512 -6.1806174e-12 96.935034 -0.1 0 0 0 -0.00094915808 -2.1228292e-06 2.8515227e-10 -0.0022646942 0.2622797 -0.00094703525 - 400 -6155.5887 0 -0.002653766 -1.4619372e-11 96.93499 -0.1 0 0 0 -0.00094915808 0.00013021546 1.1233177e-09 -0.0033420787 0.26227949 -0.0010793735 - 410 -6155.5887 0 -0.0028422882 -1.292254e-11 96.934928 -0.1 0 0 0 -0.00094915808 0.00020536826 -5.0886e-10 -0.0049198922 0.26227921 -0.0011545263 - 420 -6155.5887 0 -0.0030173435 -1.0655446e-11 96.934865 -0.1 0 0 0 -0.00094915808 0.00011114747 -2.5969168e-10 -0.0048225266 0.2622789 -0.0010603056 - 430 -6155.5887 0 -0.0032602753 -2.4154772e-11 96.934789 -0.1 0 0 0 -0.00094915808 0.00035483493 1.6053604e-10 -0.0043785731 0.26227846 -0.001303993 - 440 -6155.5887 0 -0.0036112872 -5.6473718e-11 96.934705 -0.1 0 0 0 -0.00094915808 0.00043425018 1.8745787e-10 -0.0038812537 0.26227785 -0.0013834083 - 450 -6155.5887 0 -0.0038611908 -1.9242305e-12 96.934666 -0.1 0 0 0 -0.00094915808 0.0001243155 -3.6471408e-10 -0.0050455501 0.26227745 -0.0010734736 - 460 -6155.5887 0 -0.0042622211 -1.1948937e-11 96.93463 -0.1 0 0 0 -0.00094915808 0.00017733896 -5.9650038e-10 -0.005090118 0.26227685 -0.001126497 - 470 -6155.5887 0 -0.0051704959 -6.5555834e-11 96.93456 -0.1 0 0 0 -0.00094915808 0.00044796055 2.0162891e-09 -0.0063013863 0.26227558 -0.0013971186 - 480 -6155.5887 0 -0.0058774787 8.0639107e-12 96.934537 -0.1 0 0 0 -0.00094915808 0.00030232037 -4.1063286e-10 -0.0063827796 0.26227474 -0.0012514785 - 490 -6155.5887 0 -0.0071402115 -4.9061812e-11 96.934554 -0.1 0 0 0 -0.00094915808 0.00014674646 -1.4276993e-09 -0.0085602294 0.26227356 -0.0010959045 - 500 -6155.5887 0 -0.0089111607 -5.2606473e-11 96.934565 -0.1 0 0 0 -0.00094915808 0.00062500656 6.8011742e-10 -0.0084420596 0.26227196 -0.0015741646 -Loop time of 31.4823 on 4 procs for 500 steps with 846 atoms - -Minimization stats: - Stopping criterion = max force evaluations - Energy initial, next-to-last, final = - -6146.26527937 -6155.58874802 -6155.58874805 - Force two-norm initial, final = 9.08614 0.00211093 - Force max component initial, final = 2.35984 0.000212848 - Final line search alpha, max atom move = 1 0.000212848 - Iterations, force evaluations = 500 1000 - -Pair time (%) = 7.40994 (23.5368) -Neigh time (%) = 0 (0) -Comm time (%) = 0.477106 (1.51547) -Outpt time (%) = 0.496665 (1.5776) -Other time (%) = 23.0986 (73.3701) - -Nlocal: 211.5 ave 216 max 207 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 191.25 ave 261 max 126 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 47313 ave 52056 max 42570 min -Histogram: 1 0 1 0 0 0 0 1 0 1 - -Total # of neighbors = 189252 -Ave neighs/atom = 223.702 -Neighbor list builds = 0 -Dangerous builds = 0 - -# u = F L^3 / 3 EI --> EI = F L^3 / 3 u -variable u equal c_CM[1] -variable F equal f_AtC[5] -# [eV/A * A^2] --> [N m] -variable eV2J equal 1.60217646e-19 -variable A2m equal 1.e-10 -variable EI equal $F*${Lfree}*${Lfree}*${Lfree}/3./$u -variable EI equal 0*${Lfree}*${Lfree}*${Lfree}/3./$u -variable EI equal 0*90*${Lfree}*${Lfree}/3./$u -variable EI equal 0*90*90*${Lfree}/3./$u -variable EI equal 0*90*90*90/3./$u -variable EI equal 0*90*90*90/3./-0.0089111606622158945346 -variable EI equal ${EI}*${eV2J}*${A2m} -variable EI equal -0*${eV2J}*${A2m} -variable EI equal -0*1.6021764600000000642e-19*${A2m} -variable EI equal -0*1.6021764600000000642e-19*1.0000000000000000364e-10 -print "flexural rigidity ${EI} [Nm^2] NOTE z force" -flexural rigidity -0 [Nm^2] NOTE z force -# flexural rigidity 6.716732985e-25 [Nm^2] - -fix_modify AtC output ${tag}FE 1 full_text -fix_modify AtC output cnt_fixed_chargeFE 1 full_text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -fix_modify AtC output index step -run 1 -Setting up run ... - ATC: WARNING: material: [cnt0] cannot find electron_flux - ATC: WARNING: physics model: [electrostatic], material: [cnt0] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 54.1206 Mbytes -Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] - 500 -6155.5887 0 -0.0089111607 -5.2606424e-11 96.934565 -0.1 0 0 0 -0.00094915808 0.00062500656 6.8011742e-10 -0.0084420596 0.26227196 -0.0015741646 - 501 -6155.5887 0 -0.0089111607 -5.2606424e-11 96.934565 -0.1 0 0 0 -0.00094915808 0.00062500656 6.8011742e-10 -0.0084420596 0.26227196 -0.0015741646 -Loop time of 0.0611534 on 4 procs for 1 steps with 846 atoms - -Pair time (%) = 0.00749266 (12.2522) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000597417 (0.976916) -Outpt time (%) = 0.0185712 (30.3682) -Other time (%) = 0.0344921 (56.4026) - -Nlocal: 211.5 ave 216 max 198 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Nghost: 195.75 ave 261 max 126 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 48199.5 ave 53136 max 41085 min -Histogram: 1 0 0 1 0 0 0 0 0 2 - -Total # of neighbors = 192798 -Ave neighs/atom = 227.894 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/elastic/eam_energy.screen b/examples/PACKAGES/atc/elastic/eam_energy.screen deleted file mode 100644 index f49085bd23e..00000000000 --- a/examples/PACKAGES/atc/elastic/eam_energy.screen +++ /dev/null @@ -1,335 +0,0 @@ -LAMMPS (30 Aug 2013) -units metal -atom_style atomic -atom_modify map hash -boundary p p p - -variable l equal 3 -variable l2 equal 0.5*$l -variable l2 equal 0.5*3 -variable L equal 10 -variable L2 equal 0.5*$L -variable L2 equal 0.5*10 -variable h equal $L -variable h equal 10 - -lattice fcc 4.08 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 4.08 4.08 4.08 -region BOX block -${l2} ${l2} -${L2} ${L2} -${l2} ${l2} -region BOX block -1.5 ${l2} -${L2} ${L2} -${l2} ${l2} -region BOX block -1.5 1.5 -${L2} ${L2} -${l2} ${l2} -region BOX block -1.5 1.5 -5 ${L2} -${l2} ${l2} -region BOX block -1.5 1.5 -5 5 -${l2} ${l2} -region BOX block -1.5 1.5 -5 5 -1.5 ${l2} -region BOX block -1.5 1.5 -5 5 -1.5 1.5 -create_box 1 BOX -Created orthogonal box = (-6.12 -20.4 -6.12) to (6.12 20.4 6.12) - 1 by 4 by 1 MPI processor grid -create_atoms 1 region BOX -Created 360 atoms - -pair_style eam -pair_coeff * * Au_u3.eam -mass * 196.97 - - -### NOTE change to CB -linear -fix PP all atc field Au_elastic.mat -ATC: constructing shape function field estimate with parameter file Au_elastic.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 -fix_modify PP mesh create 1 $h 1 BOX p f p -fix_modify PP mesh create 1 10 1 BOX p f p - ATC: created uniform mesh with 44 nodes, 11 unique nodes, and 10 elements -fix_modify PP fields add displacement velocity potential_energy cauchy_born_energy # kinetic_energy -fix_modify PP gradients add displacement -fix_modify PP set reference_potential_energy -fix_modify PP output counter step -fix_modify PP output eam_energyPP 1 text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - - -fix ATC all atc elastic Au_elastic.mat -ATC: constructing elastic coupling with parameter file Au_elastic.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: computed mass density : 11.6006 - ATC: computed mass density : 11.6006 - ATC: 2 materials defined from Au_elastic.mat -fix_modify ATC mesh create 1 $h 1 BOX p f p -fix_modify ATC mesh create 1 10 1 BOX p f p - ATC: created uniform mesh with 44 nodes, 11 unique nodes, and 10 elements -fix_modify ATC internal_quadrature off -fix_modify ATC control momentum none -#fix_modify ATC consistent_fe_initialization on -fix_modify ATC output counter step -fix_modify ATC output eam_energyFE 1 text binary - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -fix_modify ATC material all Au_cubic - - -dump CONFIG all custom 1 eam_energy.dmp id type x y z -thermo 1 - -timestep 0 # 1.e-20 # 0 - -variable e0 equal pe -variable L0 equal ly -run 0 -Setting up run ... - ATC: CB stiffness: 11.5362 Einstein freq: 4682.34 - ATC: CB stiffness: 11.5362 Einstein freq: 4682.34 - ATC: WARNING: all initial conditions for displacement have not been defined and the undefined are assumed zero - ATC: WARNING: all initial conditions for velocity have not been defined and the undefined are assumed zero -Memory usage per processor = 41.8034 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1414.8 0 -1414.8 0.022463201 -Loop time of 1.0252e-05 on 4 procs for 0 steps with 360 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 0 (0) -Outpt time (%) = 0 (0) -Other time (%) = 1.0252e-05 (100) - -Nlocal: 90 ave 90 max 90 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 1184 ave 1184 max 1184 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 3870 ave 3870 max 3870 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 7740 ave 7740 max 7740 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 30960 -Ave neighs/atom = 86 -Neighbor list builds = 0 -Dangerous builds = 0 -variable pe equal pe-${e0} -variable pe equal pe--1414.8000000636002369 -variable dL equal ly-${L0} -variable dL equal ly-40.799999999999997158 -variable strain equal v_dL/${L0} -variable strain equal v_dL/40.799999999999997158 - -variable x equal y[1] -variable x2 equal y[2] -variable v equal vy[1] -thermo_style custom step etotal v_pe ke f_ATC[1] f_ATC[2] v_x v_v v_x2 ly v_dL v_strain -thermo_modify format 2 %15.8g - -############################################################################### -log eam_energy.log -run 1 -Setting up run ... -Memory usage per processor = 41.8034 Mbytes -Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain - 0 -1414.8 0 0 0 0 -19.38 0 -19.38 40.8 0 0 - 1 -1414.8 0 0 0 0 -19.38 0 -19.38 40.8 0 0 -Loop time of 0.00549316 on 4 procs for 1 steps with 360 atoms - -Pair time (%) = 0.000414193 (7.54015) -Neigh time (%) = 0 (0) -Comm time (%) = 6.98566e-05 (1.2717) -Outpt time (%) = 0.0019924 (36.2706) -Other time (%) = 0.00301671 (54.9175) - -Nlocal: 90 ave 90 max 90 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 1184 ave 1184 max 1184 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 3870 ave 3870 max 3870 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 7740 ave 7740 max 7740 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 30960 -Ave neighs/atom = 86 -Neighbor list builds = 0 -Dangerous builds = 0 -velocity all set 0 0.1 0 units box -fix_modify ATC fix velocity y all 0.1 -run 1 -Setting up run ... -Memory usage per processor = 41.8034 Mbytes -Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain - 1 -1414.7633 0 0.036746101 0 0 -19.38 0.1 -19.38 40.8 0 0 - 2 -1414.7633 0 0.036746101 0.036746101 0 -19.38 0.1 -19.38 40.8 0 0 -Loop time of 0.00695777 on 4 procs for 1 steps with 360 atoms - -Pair time (%) = 0.000445962 (6.40955) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000112355 (1.61481) -Outpt time (%) = 0.00171965 (24.7156) -Other time (%) = 0.0046798 (67.26) - -Nlocal: 90 ave 90 max 90 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 1184 ave 1184 max 1184 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 3870 ave 3870 max 3870 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 7740 ave 7740 max 7740 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 30960 -Ave neighs/atom = 86 -Neighbor list builds = 0 -Dangerous builds = 0 -velocity all set 0 0.2 0 units box -fix_modify ATC fix velocity y all 0.2 -run 1 -Setting up run ... -Memory usage per processor = 41.8034 Mbytes -Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain - 2 -1414.653 0 0.1469844 0.036746101 0 -19.38 0.2 -19.38 40.8 0 0 - 3 -1414.653 0 0.1469844 0.1469844 0 -19.38 0.2 -19.38 40.8 0 0 -Loop time of 0.00692767 on 4 procs for 1 steps with 360 atoms - -Pair time (%) = 0.000420749 (6.07346) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000110626 (1.59688) -Outpt time (%) = 0.00177026 (25.5534) -Other time (%) = 0.00462604 (66.7762) - -Nlocal: 90 ave 90 max 90 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 1184 ave 1184 max 1184 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 3870 ave 3870 max 3870 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 7740 ave 7740 max 7740 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 30960 -Ave neighs/atom = 86 -Neighbor list builds = 0 -Dangerous builds = 0 -velocity all set 0 0.3 0 units box -fix_modify ATC fix velocity y all 0.3 -run 1 -Setting up run ... -Memory usage per processor = 41.8034 Mbytes -Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain - 3 -1414.4693 0 0.33071491 0.1469844 0 -19.38 0.3 -19.38 40.8 0 0 - 4 -1414.4693 0 0.33071491 0.33071491 0 -19.38 0.3 -19.38 40.8 0 0 -Loop time of 0.0068838 on 4 procs for 1 steps with 360 atoms - -Pair time (%) = 0.000432014 (6.27581) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000115931 (1.68411) -Outpt time (%) = 0.00171983 (24.9838) -Other time (%) = 0.00461602 (67.0563) - -Nlocal: 90 ave 90 max 90 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 1184 ave 1184 max 1184 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 3870 ave 3870 max 3870 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 7740 ave 7740 max 7740 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 30960 -Ave neighs/atom = 86 -Neighbor list builds = 0 -Dangerous builds = 0 -change_box all y scale 1.01 remap -Changing box ... - orthogonal box = (-6.12 -20.604 -6.12) to (6.12 20.604 6.12) -fix_modify ATC fix displacement y all linear 0 0 0 0 0.01 0 0 - ATC: created function : 0 + 0(x-0)+0.01(y-0)+0(z-0) -run 1 -Setting up run ... -Memory usage per processor = 41.8034 Mbytes -Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain - 4 -1414.1262 0.34311553 0.33071491 0.33071491 0 -19.5738 0.3 -19.5738 41.208 0.408 0.01 - 5 -1414.1262 0.34311553 0.33071491 0.33071491 0.34908704 -19.5738 0.3 -19.5738 41.208 0.408 0.01 -Loop time of 0.00684071 on 4 procs for 1 steps with 360 atoms - -Pair time (%) = 0.000422955 (6.18291) -Neigh time (%) = 0 (0) -Comm time (%) = 8.39233e-05 (1.22682) -Outpt time (%) = 0.00172395 (25.2013) -Other time (%) = 0.00460988 (67.389) - -Nlocal: 90 ave 90 max 90 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 1184 ave 1184 max 1184 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 3870 ave 3870 max 3870 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 7740 ave 7740 max 7740 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 30960 -Ave neighs/atom = 86 -Neighbor list builds = 0 -Dangerous builds = 0 -change_box all y scale 1.01 remap -Changing box ... - orthogonal box = (-6.12 -20.81 -6.12) to (6.12 20.81 6.12) -fix_modify ATC fix displacement y all linear 0 0 0 0 0.0201 0 0 - ATC: created function : 0 + 0(x-0)+0.0201(y-0)+0(z-0) -run 1 -Setting up run ... -Memory usage per processor = 41.8034 Mbytes -Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain - 5 -1413.1082 1.3610604 0.33071491 0.33071491 0 -19.769538 0.3 -19.769538 41.62008 0.82008 0.0201 - 6 -1413.1082 1.3610604 0.33071491 0.33071491 1.0612595 -19.769538 0.3 -19.769538 41.62008 0.82008 0.0201 -Loop time of 0.00686866 on 4 procs for 1 steps with 360 atoms - -Pair time (%) = 0.000416577 (6.06489) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000141203 (2.05576) -Outpt time (%) = 0.00175518 (25.5534) -Other time (%) = 0.0045557 (66.3259) - -Nlocal: 90 ave 90 max 90 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 1184 ave 1184 max 1184 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 3870 ave 3870 max 3870 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 7740 ave 7740 max 7740 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 30960 -Ave neighs/atom = 86 -Neighbor list builds = 0 -Dangerous builds = 0 -change_box all y scale 1.01 remap -Changing box ... - orthogonal box = (-6.12 -21.0181 -6.12) to (6.12 21.0181 6.12) -fix_modify ATC fix displacement y all linear 0 0 0 0 0.030301 0 0 - ATC: created function : 0 + 0(x-0)+0.030301(y-0)+0(z-0) -run 1 -Setting up run ... -Memory usage per processor = 41.8034 Mbytes -Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain - 6 -1411.4328 3.0364818 0.33071491 0.33071491 0 -19.967233 0.3 -19.967233 42.036281 1.2362808 0.030301 - 7 -1411.4328 3.0364818 0.33071491 0.33071491 1.7947982 -19.967233 0.3 -19.967233 42.036281 1.2362808 0.030301 -Loop time of 0.00686812 on 4 procs for 1 steps with 360 atoms - -Pair time (%) = 0.000451982 (6.58087) -Neigh time (%) = 0 (0) -Comm time (%) = 6.69956e-05 (0.975457) -Outpt time (%) = 0.00174725 (25.44) -Other time (%) = 0.0046019 (67.0037) - -Nlocal: 90 ave 90 max 90 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 1184 ave 1184 max 1184 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 3870 ave 3870 max 3870 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 7740 ave 7740 max 7740 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 30960 -Ave neighs/atom = 86 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/elastic/electron_density.screen b/examples/PACKAGES/atc/elastic/electron_density.screen deleted file mode 100644 index c34db4d5708..00000000000 --- a/examples/PACKAGES/atc/elastic/electron_density.screen +++ /dev/null @@ -1,267 +0,0 @@ -LAMMPS (30 Aug 2013) -units metal -# PARAMETERS----------------------------- -variable s equal 1 -variable L equal 10 -variable e equal 4 -variable E equal 0.0001 -variable V equal $E*$L -variable V equal 0.00010000000000000000479*$L -variable V equal 0.00010000000000000000479*10 -# END ----------------------------------- - -atom_style atomic -lattice diamond 1.0 -Lattice spacing in x,y,z = 1 1 1 -boundary f p p -region box block -$L $L 0 1 0 1 -region box block -10 $L 0 1 0 1 -region box block -10 10 0 1 0 1 -create_box 1 box -Created orthogonal box = (-10 0 0) to (10 1 1) - 4 by 1 by 1 MPI processor grid -group box region box -0 atoms in group box -atom_modify sort 0 1 -timestep 0.0 -mass * 12.01 - -# coupling -### NOTE ATC: material cnt does not provide all interfaces for charge_density physics and will be treated as null -fix AtC box atc electrostatic-equilibrium CNT.mat -ATC: constructing equilibrium electrostatic coupling with parameter file CNT.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: computed mass density : 96.08 - ATC: computed mass density : 96.08 - ATC: computed mass density : 96.08 - ATC: computed mass density : 96.08 - ATC: computed mass density : 96.08 - ATC: computed mass density : 96.08 - ATC: computed mass density : 96.08 - ATC: 7 materials defined from CNT.mat - ATC: creating electrostatic extrinsic model - ATC: computed mass density : 96.08 - ATC: computed mass density : 96.08 - ATC: computed mass density : 96.08 - ATC: computed mass density : 96.08 - ATC: computed mass density : 96.08 - ATC: computed mass density : 96.08 - ATC: computed mass density : 96.08 - ATC: 7 materials defined from CNT.mat - ATC: computed mass density : 96.08 - ATC: computed mass density : 96.08 - ATC: computed mass density : 96.08 - ATC: computed mass density : 96.08 - ATC: computed mass density : 96.08 - ATC: computed mass density : 96.08 - ATC: computed mass density : 96.08 - ATC: 7 materials defined from CNT.mat -fix_modify AtC internal_quadrature off -#fix_modify AtC atom_weight constant internal 1.0 NOTE penultimate is a group -fix_modify AtC atom_weight constant box 1.0 -fix_modify AtC omit atomic_charge -fix_modify AtC mesh create $e 1 1 box f p p -fix_modify AtC mesh create 4 1 1 box f p p - ATC: created uniform mesh with 20 nodes, 5 unique nodes, and 4 elements -#fix_modify AtC control momentum flux -fix_modify AtC mesh create_elementset all -INF INF -INF INF -INF INF - ATC: created elementset all with 4 elements - -# bcs/ics conditions -fix_modify AtC fix displacement x all 0.0 -fix_modify AtC fix displacement y all 0.0 -fix_modify AtC fix displacement z all 0.0 -fix_modify AtC fix velocity x all 0.0 -fix_modify AtC fix velocity y all 0.0 -fix_modify AtC fix velocity z all 0.0 - -fix_modify AtC mesh create_nodeset lbc -10 -10 INF INF INF INF - ATC: created nodeset lbc with 1 nodes -fix_modify AtC mesh create_nodeset rbc 10 10 INF INF INF INF - ATC: created nodeset rbc with 1 nodes -fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 $V -fix_modify AtC fix electric_potential lbc linear 0 0 0 0.00010000000000000000479 0 0 $V -fix_modify AtC fix electric_potential lbc linear 0 0 0 0.00010000000000000000479 0 0 0.0010000000000000000208 - ATC: created function : 0.001 + 0.0001(x-0)+0(y-0)+0(z-0) -fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 $V -fix_modify AtC fix electric_potential rbc linear 0 0 0 0.00010000000000000000479 0 0 $V -fix_modify AtC fix electric_potential rbc linear 0 0 0 0.00010000000000000000479 0 0 0.0010000000000000000208 - ATC: created function : 0.001 + 0.0001(x-0)+0(y-0)+0(z-0) - -# run -thermo_style custom step cpu etotal ke -thermo $s -thermo 1 -fix_modify AtC output electron_densityFE $s text -fix_modify AtC output electron_densityFE 1 text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -fix_modify AtC output index step -log electron_density.log - -# run default material -print "default material - table linear" -default material - table linear -run $s -run 1 -Setting up run ... - ATC: WARNING: material: [cnt-exp] cannot find body_force - ATC: WARNING: physics model: [], material: [cnt-exp] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: material: [cnt] cannot find body_force - ATC: WARNING: physics model: [], material: [cnt] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: all initial conditions for electron_density have not been defined and the undefined are assumed zero - ATC: WARNING: all initial conditions for electric_potential have not been defined and the undefined are assumed zero - ATC: WARNING: material: [cnt-exp] cannot find body_force - ATC: WARNING: physics model: [equilibrium electrostatic], material: [cnt-exp] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: material: [cnt] cannot find body_force - ATC: WARNING: physics model: [equilibrium electrostatic], material: [cnt] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 0.432442 Mbytes -Step CPU TotEng KinEng - 0 0 0 -0 - 1 0.0053369999 0 -0 -Loop time of 0.00535321 on 4 procs for 1 steps with 0 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 2.563e-06 (0.0478778) -Outpt time (%) = 0.000362277 (6.76747) -Other time (%) = 0.00498837 (93.1847) - -Nlocal: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - -# run CNT1 material -print "CNT1 material - analytical linear" -CNT1 material - analytical linear -fix_modify AtC material all CNT1 -run $s -run 1 -Setting up run ... - ATC: WARNING: material: [cnt-exp] cannot find body_force - ATC: WARNING: physics model: [], material: [cnt-exp] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: material: [cnt] cannot find body_force - ATC: WARNING: physics model: [], material: [cnt] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: material: [cnt-exp] cannot find body_force - ATC: WARNING: physics model: [equilibrium electrostatic], material: [cnt-exp] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: material: [cnt] cannot find body_force - ATC: WARNING: physics model: [equilibrium electrostatic], material: [cnt] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 0.432442 Mbytes -Step CPU TotEng KinEng - 1 0 0 -0 - 2 0.001543045 0 -0 -Loop time of 0.0015552 on 4 procs for 1 steps with 0 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 7.15256e-07 (0.0459911) -Outpt time (%) = 0.00018543 (11.9232) -Other time (%) = 0.00136906 (88.0308) - -Nlocal: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - -# run CNT2 material -print "CNT2 material - analytical exponetial" -CNT2 material - analytical exponetial -fix_modify AtC material all CNT2 -run $s -run 1 -Setting up run ... - ATC: WARNING: material: [cnt-exp] cannot find body_force - ATC: WARNING: physics model: [], material: [cnt-exp] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: material: [cnt] cannot find body_force - ATC: WARNING: physics model: [], material: [cnt] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: material: [cnt-exp] cannot find body_force - ATC: WARNING: physics model: [equilibrium electrostatic], material: [cnt-exp] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: material: [cnt] cannot find body_force - ATC: WARNING: physics model: [equilibrium electrostatic], material: [cnt] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 0.432442 Mbytes -Step CPU TotEng KinEng - 2 0 0 -0 - 3 0.0015628338 0 -0 -Loop time of 0.0015763 on 4 procs for 1 steps with 0 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 1.78814e-06 (0.113439) -Outpt time (%) = 0.000164747 (10.4515) -Other time (%) = 0.00140977 (89.4351) - -Nlocal: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - -# run CNT material -print "CNT material - table DOS" -CNT material - table DOS -fix_modify AtC material all CNT -#variable E equal 10*$E -#fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 $V -#fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 $V -run $s -run 1 -Setting up run ... - ATC: WARNING: material: [cnt-exp] cannot find body_force - ATC: WARNING: physics model: [], material: [cnt-exp] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: material: [cnt] cannot find body_force - ATC: WARNING: physics model: [], material: [cnt] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: material: [cnt-exp] cannot find body_force - ATC: WARNING: physics model: [equilibrium electrostatic], material: [cnt-exp] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: material: [cnt] cannot find body_force - ATC: WARNING: physics model: [equilibrium electrostatic], material: [cnt] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 0.432442 Mbytes -Step CPU TotEng KinEng - 3 0 0 -0 - 4 0.001554966 0 -0 -Loop time of 0.00156641 on 4 procs for 1 steps with 0 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 1.49012e-06 (0.0951294) -Outpt time (%) = 0.000194073 (12.3896) -Other time (%) = 0.00137085 (87.5152) - -Nlocal: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - diff --git a/examples/PACKAGES/atc/elastic/electrostatic_bending.screen b/examples/PACKAGES/atc/elastic/electrostatic_bending.screen deleted file mode 100644 index 26aa2b34a3c..00000000000 --- a/examples/PACKAGES/atc/elastic/electrostatic_bending.screen +++ /dev/null @@ -1,846 +0,0 @@ -LAMMPS (30 Aug 2013) -units metal -atom_style charge -dielectric 1. - -variable type string "_charge" - -boundary s s f -# read in CNT -read_data cnt_9_0_100${type}.init -read_data cnt_9_0_100_charge.init -Reading data file ... - orthogonal box = (-7.04598 -7.04598 0) to (7.04598 7.04598 100) - 1 by 1 by 4 MPI processor grid - 846 atoms -lattice diamond 3.6 # NOTE ??? -Lattice spacing in x,y,z = 3.6 3.6 3.6 -pair_style airebo 3.0 -pair_coeff * * ./CH.airebo C -mass * 12.01 - -# PARAMETERS----------------------------- -variable dt equal 0.0005 -variable L equal zhi-zlo -variable zhi equal zhi -variable zTip equal ${zhi}-2.0 # 2 4 -variable zTip equal 100-2.0 -variable zFree equal zhi -variable R equal 12.1/2 -variable xhiFE equal 5.0*$R -variable xhiFE equal 5.0*6.0499999999999998224 -variable xloFE equal -${xhiFE} -variable xloFE equal -30.25 -variable yhiFE equal $R -variable yhiFE equal 6.0499999999999998224 -variable yloFE equal -${yhiFE} -variable yloFE equal -6.0499999999999998224 -variable zloFE equal zlo+10 # create fixed ghosts -variable zhiFE equal zhi+(zhi-${zloFE})/12*2 -variable zhiFE equal zhi+(zhi-10)/12*2 -variable Lfree equal zhi-${zloFE} -variable Lfree equal zhi-10 -variable nx equal 10 # 5 -variable nz equal 14 # 12 -print "Length $L [${zloFE}, ${zhiFE}] ${zTip}" -Length 100 [10, 115] 98 - -#variable E equal 0.1 # bias 1.0 -variable Vb equal 0.1 # 0.1 #0.5 #0.0 # bias -variable Vg equal 0.5 # 1.0 # 5.0 0.5 #50.0 # 0.5 # gate/modulation -print "bias voltage ${Vb}, gate voltage ${Vg}" -bias voltage 0.10000000000000000555, gate voltage 0.5 - -variable ng equal 20 # 80 # 10 -variable nb equal 2 # 3 - -variable n equal 100000 -variable s equal 250 -# END ----------------------------------- - -region TIP block INF INF INF INF ${zTip} INF units box -region TIP block INF INF INF INF 98 INF units box -group TIP region TIP -9 atoms in group TIP - -#region FIXED block INF INF INF INF INF ${zLoFE} units box -#group FIXED region FIXED - -#group FREE subtract all FIXED - -region feRegion block ${xloFE} ${xhiFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -region feRegion block -30.25 ${xhiFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -region feRegion block -30.25 30.25 ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -region feRegion block -30.25 30.25 -6.0499999999999998224 ${yhiFE} ${zloFE} ${zhiFE} units box -region feRegion block -30.25 30.25 -6.0499999999999998224 6.0499999999999998224 ${zloFE} ${zhiFE} units box -region feRegion block -30.25 30.25 -6.0499999999999998224 6.0499999999999998224 10 ${zhiFE} units box -region feRegion block -30.25 30.25 -6.0499999999999998224 6.0499999999999998224 10 115 units box -group internal region feRegion -756 atoms in group internal -group FIXED subtract all internal -90 atoms in group FIXED -fix FIX FIXED setforce 0 0 0 - -variable nAll equal count(all) -variable nGhost equal count(all)-count(internal) -variable nTip equal count(TIP) -print ">>> number of stationary ghosts: ${nGhost} of ${nAll}" ->>> number of stationary ghosts: 90 of 846 -print ">>> number of tip atoms : ${nTip}" ->>> number of tip atoms : 9 - -neighbor 5. bin -neigh_modify every 10 delay 0 check no -timestep ${dt} -timestep 0.00050000000000000001041 -thermo 100 -variable tag string "electrostatic_bending" - -# set charge on tip -variable C equal -0.025 -print "charge $C [e]" -charge -0.025000000000000001388 [e] -variable c equal $C/${nTip} -variable c equal -0.025000000000000001388/${nTip} -variable c equal -0.025000000000000001388/9 -set group TIP charge $c -set group TIP charge -0.0027777777777777778838 -Setting atom values ... - 9 settings made for charge - -# coupling -fix AtC internal atc electrostatic CNT_id.mat -ATC: constructing electrostatic mechanical coupling with parameter file CNT_id.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: computed mass density : 2.05933 - ATC: 1 materials defined from CNT_id.mat - ATC: creating electrostatic extrinsic model - ATC: computed mass density : 2.05933 - ATC: 1 materials defined from CNT_id.mat - ATC: computed mass density : 2.05933 - ATC: 1 materials defined from CNT_id.mat -fix_modify AtC include atomic_charge -fix_modify AtC internal_quadrature off -# note weights don't affect phi or f -fix_modify AtC atom_weight constant internal 1.0 -fix_modify AtC extrinsic short_range off -#fix_modify AtC atom_element_map eulerian 1 -fix_modify AtC control momentum flux - -fix_modify AtC mesh create ${nx} 1 ${nz} feRegion f p f -fix_modify AtC mesh create 10 1 ${nz} feRegion f p f -fix_modify AtC mesh create 10 1 14 feRegion f p f - ATC: created uniform mesh with 330 nodes, 165 unique nodes, and 140 elements - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC initial displacement y all 0.0 -fix_modify AtC initial displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC initial velocity y all 0.0 -fix_modify AtC initial velocity z all 0.0 -fix_modify AtC initial electric_potential all 0.0 - -# node sets -variable t equal 1.1*$R -variable t equal 1.1*6.0499999999999998224 -fix_modify AtC mesh create_nodeset tube -$t $t -$t $t ${zloFE} ${zFree} units box -fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 $t -$t $t ${zloFE} ${zFree} units box -fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 6.6550000000000002487 -$t $t ${zloFE} ${zFree} units box -fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 $t ${zloFE} ${zFree} units box -fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 ${zloFE} ${zFree} units box -fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 10 ${zFree} units box -fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 10 100 units box - ATC: created nodeset tube with 39 nodes -fix_modify AtC mesh create_nodeset lefttube -$t $t -$t $t ${zloFE} ${zloFE} units box -fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 $t -$t $t ${zloFE} ${zloFE} units box -fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 6.6550000000000002487 -$t $t ${zloFE} ${zloFE} units box -fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 $t ${zloFE} ${zloFE} units box -fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 ${zloFE} ${zloFE} units box -fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 10 ${zloFE} units box -fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 10 10 units box - ATC: created nodeset lefttube with 3 nodes -fix_modify AtC mesh create_nodeset rbc INF INF INF INF ${zhiFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset rbc INF INF INF INF 115 ${zhiFE} units box -fix_modify AtC mesh create_nodeset rbc INF INF INF INF 115 115 units box - ATC: created nodeset rbc with 11 nodes -fix_modify AtC mesh create_nodeset lbc INF INF INF INF ${zloFE} ${zloFE} units box -fix_modify AtC mesh create_nodeset lbc INF INF INF INF 10 ${zloFE} units box -fix_modify AtC mesh create_nodeset lbc INF INF INF INF 10 10 units box - ATC: created nodeset lbc with 11 nodes -fix_modify AtC mesh create_nodeset top ${xhiFE} ${xhiFE} INF INF INF INF units box -fix_modify AtC mesh create_nodeset top 30.25 ${xhiFE} INF INF INF INF units box -fix_modify AtC mesh create_nodeset top 30.25 30.25 INF INF INF INF units box - ATC: created nodeset top with 15 nodes -fix_modify AtC mesh create_nodeset bot ${xloFE} ${xloFE} INF INF INF INF units box -fix_modify AtC mesh create_nodeset bot -30.25 ${xloFE} INF INF INF INF units box -fix_modify AtC mesh create_nodeset bot -30.25 -30.25 INF INF INF INF units box - ATC: created nodeset bot with 15 nodes - -# boundary conditions -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix displacement y lbc 0. -fix_modify AtC fix displacement z lbc 0. -fix_modify AtC fix velocity x lbc 0. -fix_modify AtC fix velocity y lbc 0. -fix_modify AtC fix velocity z lbc 0. -# ground -fix_modify AtC fix electric_potential lbc 0 -# bias -fix_modify AtC fix electric_potential rbc ${Vb} -fix_modify AtC fix electric_potential rbc 0.10000000000000000555 -# gate -fix_modify AtC fix electric_potential bot ${Vg} -fix_modify AtC fix electric_potential bot 0.5 - -# run -compute CM TIP com -compute q all property/atom q -compute Q all reduce sum c_q -compute FSUM all reduce sum fx fy fz -compute RSUM internal reduce sum fx fy fz - -thermo_style custom step etotal ke c_CM[1] c_CM[2] c_CM[3] c_Q f_AtC[4] f_AtC[5] f_AtC[6] f_AtC[7] f_FIX[1] f_FIX[2] f_FIX[3] f_AtC c_FSUM[1] c_RSUM[1] -thermo $s -thermo 250 -fix_modify AtC output ${tag}FE 100000000 full_text # $s full_text #binary -fix_modify AtC output electrostatic_bendingFE 100000000 full_text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -fix_modify AtC output index step -# NOTE not recognized as vector by paraview -variable uX atom x-f_AtC[1] -variable uY atom y-f_AtC[2] -variable uZ atom z-f_AtC[3] -variable rho atom mass*f_AtC[4] -dump CONFIG all custom $s ${tag}.dmp id type x y z v_uX v_uY v_uZ v_rho -dump CONFIG all custom 250 ${tag}.dmp id type x y z v_uX v_uY v_uZ v_rho -dump CONFIG all custom 250 electrostatic_bending.dmp id type x y z v_uX v_uY v_uZ v_rho - -reset_timestep 0 -log ${tag}.log -log electrostatic_bending.log - -# [eV/A * A^2] --> [N m] -variable eV2J equal 1.60217646e-19 -variable A2m equal 1.e-10 -thermo 10 -timestep 0.0 -min_modify line quadratic -variable Vg equal 0.1 -variable Lx equal 1.0 -variable ng equal 4 -#compute RSUM FREE reduce sum fx fy fz -#dump CONFIG all custom 10000 ${tag}.dmp id type x y z c_U[1] c_U[2] c_U[3] fx fy fz -variable a equal 0 - variable i loop ${ng} - variable i loop 4 - label loop_i - variable b equal ($i-1)*${Vg}/(${ng}-1)/${Lx} - variable b equal (1-1)*${Vg}/(${ng}-1)/${Lx} - variable b equal (1-1)*0.10000000000000000555/(${ng}-1)/${Lx} - variable b equal (1-1)*0.10000000000000000555/(4-1)/${Lx} - variable b equal (1-1)*0.10000000000000000555/(4-1)/1 - - fix_modify AtC fix electric_potential all linear 0 0 0 $b 0 $a 0 - fix_modify AtC fix electric_potential all linear 0 0 0 0 0 $a 0 - fix_modify AtC fix electric_potential all linear 0 0 0 0 0 0 0 - ATC: created function : 0 + 0(x-0)+0(y-0)+0(z-0) - min_style cg - min_modify line quadratic - #minimize 0 0 100000 100000 - minimize 0 0 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) -Setting up minimization ... - ATC: WARNING: all initial conditions for electron_density have not been defined and the undefined are assumed zero - ATC: WARNING: material: [cnt0] cannot find electron_flux - ATC: WARNING: physics model: [electrostatic], material: [cnt0] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 55.2354 Mbytes -Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] RSUM[1] - 0 -6146.5328 0 -1.2222229e-10 1.1111297e-10 98.69 -0.025 0 0 0 0 9.0465829e-16 -2.9442594e-15 8.5762791 0 6.8998626e-16 6.8998626e-16 - 10 -6148.8618 0 4.940931e-12 -2.2100035e-10 98.493762 -0.025 0 0 0 0 1.2098779e-09 -1.5844069e-09 8.9290499 0 -1.209881e-09 -1.209881e-09 - 20 -6149.9222 0 2.3540796e-12 -1.2223531e-10 98.220638 -0.025 0 0 0 0 -1.255241e-10 1.3853794e-11 9.0170496 0 1.2552811e-10 1.2552811e-10 - 30 -6150.857 0 -5.8780008e-12 -1.5206673e-10 98.082897 -0.025 0 0 0 0 1.1490666e-09 -5.0591806e-10 8.9773205 0 -1.149063e-09 -1.149063e-09 - 40 -6151.7874 0 6.0788906e-12 -1.2585104e-10 97.911664 -0.025 0 0 0 0 -7.6226226e-12 2.2822122e-10 8.969255 0 7.6276741e-12 7.6276741e-12 - 50 -6152.7403 0 -8.5868587e-12 -2.1662548e-12 97.725384 -0.025 0 0 0 0 6.8901152e-11 1.9872572e-10 8.9900713 0 -6.8910336e-11 -6.8910336e-11 - 60 -6153.6909 0 -2.3882229e-11 1.8005686e-10 97.514756 -0.025 0 0 0 0 -2.4792216e-10 5.8505025e-10 8.9790647 0 2.4791056e-10 2.4791056e-10 - 70 -6154.6186 0 -1.4341604e-11 1.0186267e-10 97.331185 -0.025 0 0 0 0 -2.5377242e-10 7.0580372e-10 8.9849053 0 2.5377634e-10 2.5377634e-10 - 80 -6155.5294 0 3.317641e-12 -1.0628218e-10 97.148448 -0.025 0 0 0 0 -3.6329208e-10 1.6682668e-10 5.3213166 0 3.6329e-10 3.6329e-10 - 90 -6155.6958 0 -7.4051845e-13 -1.7958969e-11 97.119481 -0.025 0 0 0 0 -2.6610771e-10 -2.1459841e-10 1.9442496 0 2.6610824e-10 2.6610824e-10 - 100 -6155.7311 0 -1.7366193e-12 4.0895485e-12 97.108958 -0.025 0 0 0 0 -2.2828441e-12 3.2760579e-10 1.8155088 0 2.2768396e-12 2.2768396e-12 - 110 -6155.7559 0 -3.7182375e-12 2.7076944e-11 97.099557 -0.025 0 0 0 0 -2.7283076e-10 3.148088e-10 1.6786296 0 2.7283883e-10 2.7283883e-10 - 120 -6155.7815 0 -1.6001509e-12 7.7718611e-12 97.084625 -0.025 0 0 0 0 -2.3085834e-10 -3.3010689e-10 0.84988485 0 2.3084659e-10 2.3084659e-10 - 130 -6155.8097 0 6.1918255e-12 -2.2013612e-11 97.037986 -0.025 0 0 0 0 3.8781477e-10 7.8589814e-10 -0.24071684 0 -3.8781011e-10 -3.8781011e-10 - 140 -6155.8296 0 9.1649429e-13 -5.8772777e-12 96.997528 -0.025 0 0 0 0 -2.9271952e-10 2.8177507e-10 0.21373041 0 2.9272128e-10 2.9272128e-10 - 150 -6155.8424 0 1.2990133e-12 1.6560103e-12 96.978985 -0.025 0 0 0 0 1.8917465e-10 -6.1365804e-10 0.34484179 0 -1.8917478e-10 -1.8917478e-10 - 160 -6155.8465 0 -8.7514622e-13 4.204932e-12 96.970352 -0.025 0 0 0 0 5.4505837e-10 -7.430968e-10 0.24626587 0 -5.4506486e-10 -5.4506486e-10 - 170 -6155.8471 0 -3.1964234e-12 3.3010755e-12 96.967294 -0.025 0 0 0 0 2.2410803e-10 -1.016244e-10 0.23959213 0 -2.2410755e-10 -2.2410755e-10 - 180 -6155.8485 0 -1.5534979e-11 9.5624334e-12 96.955682 -0.025 0 0 0 0 -2.0043328e-09 2.2585906e-09 0.27363173 0 2.0043342e-09 2.0043342e-09 - 190 -6155.8492 0 -2.0892941e-11 2.9371598e-11 96.950738 -0.025 0 0 0 0 3.8637701e-10 -5.3578627e-10 0.2536299 0 -3.8637116e-10 -3.8637116e-10 - 200 -6155.8498 0 -7.8964312e-12 1.3090003e-11 96.947508 -0.025 0 0 0 0 1.5603734e-09 -1.6272208e-09 0.15118948 0 -1.5603738e-09 -1.5603738e-09 - 210 -6155.8506 0 3.2330911e-11 -5.680355e-11 96.941553 -0.025 0 0 0 0 -5.1954511e-09 5.6107173e-09 0.074902549 0 5.1954505e-09 5.1954505e-09 - 220 -6155.8508 0 1.291125e-11 -1.4639389e-11 96.940685 -0.025 0 0 0 0 -7.2531212e-10 7.1522033e-10 0.075697866 0 7.253091e-10 7.253091e-10 - 230 -6155.8508 0 -2.1539062e-11 3.0981675e-11 96.940234 -0.025 0 0 0 0 3.4501174e-09 -3.3448009e-09 0.040836048 0 -3.4501143e-09 -3.4501143e-09 - 240 -6155.8508 0 -2.6136061e-12 1.0779917e-12 96.939825 -0.025 0 0 0 0 -6.485948e-10 4.904014e-10 0.032769742 0 6.4859596e-10 6.4859596e-10 - 250 -6155.8509 0 5.4062908e-11 -5.4847092e-11 96.939069 -0.025 0 0 0 0 -6.3245546e-09 5.8679399e-09 0.01865975 0 6.3245566e-09 6.3245566e-09 - 260 -6155.8509 0 1.9938451e-12 1.3745327e-11 96.938535 -0.025 0 0 0 0 2.8230301e-09 -1.7880768e-09 0.010102843 0 -2.8230281e-09 -2.8230281e-09 - 270 -6155.8509 0 -1.1673108e-11 7.7225918e-12 96.937968 -0.025 0 0 0 0 4.3671364e-10 -8.0304089e-10 0.01529266 0 -4.3670395e-10 -4.3670395e-10 - 280 -6155.851 0 3.1090928e-11 -2.3740814e-11 96.93705 -0.025 0 0 0 0 -1.2298254e-09 2.371559e-10 -0.0040591525 0 1.2298302e-09 1.2298302e-09 - 290 -6155.851 0 6.6834666e-12 -9.0749829e-12 96.936403 -0.025 0 0 0 0 -7.3137352e-10 1.0983283e-09 0.0010075626 0 7.3137798e-10 7.3137798e-10 - 300 -6155.851 0 9.4443218e-13 5.2069655e-13 96.936293 -0.025 0 0 0 0 4.9924787e-12 3.5018175e-10 0.0057823754 0 -4.9956751e-12 -4.9956751e-12 - 310 -6155.851 0 4.9457364e-11 -2.183241e-11 96.936135 -0.025 0 0 0 0 5.5646397e-10 -3.1013634e-09 0.0066174421 0 -5.5646838e-10 -5.5646838e-10 - 320 -6155.851 0 1.1303802e-11 -1.5610116e-11 96.935999 -0.025 0 0 0 0 9.3725597e-11 -2.0834063e-10 0.0066461623 0 -9.3720589e-11 -9.3720589e-11 - 330 -6155.851 0 -8.7492205e-11 5.0132409e-11 96.935781 -0.025 0 0 0 0 1.5034892e-09 4.8824636e-09 0.0058982085 0 -1.5034817e-09 -1.5034817e-09 - 340 -6155.851 0 1.4386338e-10 -4.2580912e-11 96.935678 -0.025 0 0 0 0 -4.4942366e-09 -4.8008051e-09 0.0019740498 0 4.4942601e-09 4.4942601e-09 - 350 -6155.851 0 -1.5770775e-12 -1.5554503e-11 96.935641 -0.025 0 0 0 0 -1.789129e-09 4.3210504e-10 0.0016260173 0 1.7891285e-09 1.7891285e-09 - 360 -6155.851 0 -1.3297897e-10 5.1630323e-11 96.935622 -0.025 0 0 0 0 9.3219024e-09 5.9535856e-10 0.00082004967 0 -9.3218922e-09 -9.3218922e-09 - 370 -6155.851 0 5.4333939e-11 -2.6192184e-11 96.935617 -0.025 0 0 0 0 -4.3663676e-10 -5.1620423e-10 0.0012789335 0 4.3664737e-10 4.3664737e-10 - 380 -6155.851 0 -6.6039258e-12 -7.5609136e-12 96.935612 -0.025 0 0 0 0 -8.3813595e-09 4.7199823e-09 0.0011369214 0 8.3813612e-09 8.3813612e-09 - 390 -6155.851 0 -1.0040056e-10 8.5325014e-11 96.935587 -0.025 0 0 0 0 1.1171651e-08 -1.0037805e-08 0.00012469127 0 -1.1171646e-08 -1.1171646e-08 - 400 -6155.851 0 5.0853732e-11 -4.2801835e-11 96.935572 -0.025 0 0 0 0 -1.9340418e-09 1.74979e-09 0.00019466711 0 1.9340627e-09 1.9340627e-09 - 410 -6155.851 0 1.2049586e-10 -9.9618548e-11 96.935543 -0.025 0 0 0 0 -2.0243059e-08 1.9356236e-08 0.0002523799 0 2.0243046e-08 2.0243046e-08 - 420 -6155.851 0 1.7899642e-11 3.5995836e-12 96.935531 -0.025 0 0 0 0 3.5620666e-09 -2.7057846e-09 0.00024873544 0 -3.5620556e-09 -3.5620556e-09 - 430 -6155.851 0 -2.3941392e-11 2.3004815e-11 96.935527 -0.025 0 0 0 0 9.3931782e-09 -8.5349023e-09 0.0001591579 0 -9.3931752e-09 -9.3931752e-09 - 440 -6155.851 0 1.3054108e-10 -1.2689303e-10 96.935522 -0.025 0 0 0 0 -2.63239e-08 2.3190494e-08 0.00014838156 0 2.6323909e-08 2.6323909e-08 - 450 -6155.851 0 -3.3583974e-12 2.1841662e-11 96.93552 -0.025 0 0 0 0 7.9211719e-09 -6.7971069e-09 0.00012051248 0 -7.921168e-09 -7.921168e-09 - 460 -6155.851 0 -6.7930456e-10 6.424851e-10 96.935514 -0.025 0 0 0 0 1.2429227e-07 -1.0630871e-07 0.00014409432 0 -1.2429226e-07 -1.2429226e-07 - 470 -6155.851 0 5.649524e-10 -5.6453071e-10 96.935512 -0.025 0 0 0 0 -1.0735848e-07 8.9872405e-08 0.00010631061 0 1.0735848e-07 1.0735848e-07 - 480 -6155.851 0 6.13809e-10 -4.9012022e-10 96.935509 -0.025 0 0 0 0 -5.5839534e-08 4.5710027e-08 8.7271236e-05 0 5.5839543e-08 5.5839543e-08 - 490 -6155.851 0 -6.1673512e-10 5.8106663e-10 96.935508 -0.025 0 0 0 0 8.9417248e-08 -6.795396e-08 4.2860856e-05 0 -8.941724e-08 -8.941724e-08 - 500 -6155.851 0 -1.4672717e-11 -1.0669776e-11 96.935508 -0.025 0 0 0 0 -1.9116216e-08 1.6870874e-08 3.2008126e-05 0 1.9116217e-08 1.9116217e-08 -Loop time of 30.9289 on 4 procs for 500 steps with 846 atoms - -Minimization stats: - Stopping criterion = max force evaluations - Energy initial, next-to-last, final = - -6146.53284043 -6155.85100774 -6155.85100774 - Force two-norm initial, final = 9.08523 6.13752e-06 - Force max component initial, final = 2.35947 4.97842e-07 - Final line search alpha, max atom move = 1 4.97842e-07 - Iterations, force evaluations = 500 1000 - -Pair time (%) = 7.36287 (23.8058) -Neigh time (%) = 0 (0) -Comm time (%) = 0.433724 (1.40232) -Outpt time (%) = 0.469743 (1.51878) -Other time (%) = 22.6626 (73.2731) - -Nlocal: 211.5 ave 216 max 207 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 191.25 ave 261 max 126 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 47313 ave 52056 max 42570 min -Histogram: 1 0 1 0 0 0 0 1 0 1 - -Total # of neighbors = 189252 -Ave neighs/atom = 223.702 -Neighbor list builds = 0 -Dangerous builds = 0 - min_style sd - min_modify line backtrack - #minimize 0 0 100000 100000 - minimize 0 0 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) -Setting up minimization ... - ATC: WARNING: material: [cnt0] cannot find electron_flux - ATC: WARNING: physics model: [electrostatic], material: [cnt0] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 55.3135 Mbytes -Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] RSUM[1] - 500 -6155.851 0 -1.4672652e-11 -1.0669743e-11 96.935508 -0.025 0 0 0 0 -1.9116216e-08 1.6870874e-08 3.2008126e-05 0 1.9116216e-08 1.9116216e-08 - 501 -6155.851 0 -1.4672652e-11 -1.0669743e-11 96.935508 -0.025 0 0 0 0 -1.9116216e-08 1.6870874e-08 3.2008126e-05 0 1.9116216e-08 1.9116216e-08 -Loop time of 0.126459 on 4 procs for 1 steps with 846 atoms - -Minimization stats: - Stopping criterion = linesearch alpha is zero - Energy initial, next-to-last, final = - -6155.85100774 -6155.85100774 -6155.85100774 - Force two-norm initial, final = 6.13752e-06 6.13752e-06 - Force max component initial, final = 4.97842e-07 4.97842e-07 - Final line search alpha, max atom move = 0.5 2.48921e-07 - Iterations, force evaluations = 1 2 - -Pair time (%) = 0.0224647 (17.7644) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00162107 (1.28189) -Outpt time (%) = 0 (0) -Other time (%) = 0.102374 (80.9537) - -Nlocal: 211.5 ave 216 max 198 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Nghost: 195.75 ave 261 max 126 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 48199.5 ave 53136 max 41085 min -Histogram: 1 0 0 1 0 0 0 0 0 2 - -Total # of neighbors = 192798 -Ave neighs/atom = 227.894 -Neighbor list builds = 0 -Dangerous builds = 0 - fix_modify AtC output now - - # u = F L^3 / 3 EI --> EI = F L^3 / 3 u - variable u equal c_CM[1] - variable uz equal c_CM[3] -# variable F equal f_AtC[5] -# variable Fz equal f_AtC[7] - variable F equal c_RSUM[1] - variable Fz equal c_RSUM[3] - variable R equal $F-$C*$b - variable R equal 1.9116216109081213915e-08-$C*$b - variable R equal 1.9116216109081213915e-08--0.025000000000000001388*$b - variable R equal 1.9116216109081213915e-08--0.025000000000000001388*0 - variable Rz equal ${Fz}-$C*$a - variable Rz equal -3.2008125606681979403e-05-$C*$a - variable Rz equal -3.2008125606681979403e-05--0.025000000000000001388*$a - variable Rz equal -3.2008125606681979403e-05--0.025000000000000001388*0 - variable EI equal $F*${Lfree}*${Lfree}*${Lfree}/3./$u - variable EI equal 1.9116216109081213915e-08*${Lfree}*${Lfree}*${Lfree}/3./$u - variable EI equal 1.9116216109081213915e-08*90*${Lfree}*${Lfree}/3./$u - variable EI equal 1.9116216109081213915e-08*90*90*${Lfree}/3./$u - variable EI equal 1.9116216109081213915e-08*90*90*90/3./$u - variable EI equal 1.9116216109081213915e-08*90*90*90/3./-1.4672651617664272549e-11 - variable EI equal ${EI}*${eV2J}*${A2m} - variable EI equal -316591754.20715177059*${eV2J}*${A2m} - variable EI equal -316591754.20715177059*1.6021764600000000642e-19*${A2m} - variable EI equal -316591754.20715177059*1.6021764600000000642e-19*1.0000000000000000364e-10 - #print "flexural rigidity ${EI} [Nm^2] NOTE z force" - - print ">> V $b $a F $F ${Fz} u $u ${uz} c $c phi 0 EI ${EI} R $R ${Rz}" ->> V 0 0 F 1.9116216109081213915e-08 -3.2008125606681979403e-05 u -1.4672651617664272549e-11 96.935507997738042718 c -0.0027777777777777778838 phi 0 EI -5.072358560208045613e-21 R 1.9116216109081213915e-08 -3.2008125606681979403e-05 - next i - jump SELF loop_i - variable b equal ($i-1)*${Vg}/(${ng}-1)/${Lx} - variable b equal (2-1)*${Vg}/(${ng}-1)/${Lx} - variable b equal (2-1)*0.10000000000000000555/(${ng}-1)/${Lx} - variable b equal (2-1)*0.10000000000000000555/(4-1)/${Lx} - variable b equal (2-1)*0.10000000000000000555/(4-1)/1 - - fix_modify AtC fix electric_potential all linear 0 0 0 $b 0 $a 0 - fix_modify AtC fix electric_potential all linear 0 0 0 0.033333333333333332871 0 $a 0 - fix_modify AtC fix electric_potential all linear 0 0 0 0.033333333333333332871 0 0 0 - ATC: created function : 0 + 0.0333333(x-0)+0(y-0)+0(z-0) - min_style cg - min_modify line quadratic - #minimize 0 0 100000 100000 - minimize 0 0 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) -Setting up minimization ... - ATC: WARNING: material: [cnt0] cannot find electron_flux - ATC: WARNING: physics model: [electrostatic], material: [cnt0] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 55.3135 Mbytes -Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] RSUM[1] - 501 -6155.851 0 -1.4672652e-11 -1.0669743e-11 96.935508 -0.025 0 0 0 0.00083333333 -1.9116216e-08 1.6870874e-08 3.2008126e-05 1.222715e-14 0.00083335245 0.00083335245 - 510 -6155.851 0 7.5244067e-05 -1.3502021e-11 96.935508 -0.025 0 0 0 0.00083333333 3.2438701e-08 -3.0416424e-08 -1.4566602e-05 -6.2703389e-08 0.00083330089 0.00083330089 - 520 -6155.851 0 0.00023596516 2.4216597e-11 96.935508 -0.025 0 0 0 0.00083333333 -9.6655814e-09 1.7834635e-08 3.5959276e-05 -1.9663763e-07 0.000833343 0.000833343 - 530 -6155.851 0 0.0004521778 -1.8488146e-10 96.935507 -0.025 0 0 0 0.00083333333 -2.8087999e-08 1.4373107e-08 2.6399328e-05 -3.7681483e-07 0.00083336142 0.00083336142 - 540 -6155.851 0 0.00068686652 2.2560925e-10 96.935506 -0.025 0 0 0 0.00083333333 5.1280851e-08 -4.944283e-08 -2.3516917e-05 -5.7238876e-07 0.00083328205 0.00083328205 - 550 -6155.851 0 0.00097528387 -6.0249475e-11 96.935505 -0.025 0 0 0 0.00083333333 -3.0869719e-08 4.6053248e-08 -9.2849468e-06 -8.1273656e-07 0.0008333642 0.0008333642 - 560 -6155.851 0 0.0012888546 -4.7543618e-10 96.935504 -0.025 0 0 0 0.00083333333 -1.4084137e-08 -6.9499793e-09 3.5765609e-05 -1.0740455e-06 0.00083334742 0.00083334742 - 570 -6155.851 0 0.0016207689 7.8821517e-10 96.935503 -0.025 0 0 0 0.00083333333 2.0767366e-08 -2.5348885e-08 -4.7729297e-05 -1.3506408e-06 0.00083331257 0.00083331257 - 580 -6155.851 0 0.00198597 -5.3637299e-10 96.935501 -0.025 0 0 0 0.00083333333 -5.4517718e-06 9.2340557e-09 -4.9488581e-05 -1.654975e-06 0.00083878511 0.00083878511 - 590 -6155.851 0 0.0023856369 -4.1449046e-10 96.9355 -0.025 0 0 0 0.00083333333 -3.8437452e-05 2.7829132e-08 -6.8439705e-05 -1.9880307e-06 0.00087177079 0.00087177079 - 600 -6155.851 0 0.0028044617 1.0997501e-09 96.935499 -0.025 0 0 0 0.00083333333 2.0036119e-05 -2.8313041e-08 -0.00038373515 -2.3370514e-06 0.00081329721 0.00081329721 - 610 -6155.851 0 0.0032615703 -9.438232e-10 96.935498 -0.025 0 0 0 0.00083333333 -6.721699e-05 -1.6094486e-08 0.00026852221 -2.7179752e-06 0.00090055032 0.00090055032 - 620 -6155.851 0 0.0037228155 -9.8658553e-11 96.935498 -0.025 0 0 0 0.00083333333 -5.0356472e-05 6.6220662e-08 -0.00016057488 -3.1023462e-06 0.00088368981 0.00088368981 - 630 -6155.851 0 0.0042063596 4.5342852e-10 96.935499 -0.025 0 0 0 0.00083333333 -0.00024149697 -6.6311642e-08 -0.00013128121 -3.5052997e-06 0.0010748303 0.0010748303 - 640 -6155.851 0 0.0047053923 -4.4915583e-12 96.935498 -0.025 0 0 0 0.00083333333 0.00018476866 8.5931516e-09 -1.0920921e-05 -3.9211602e-06 0.00064856468 0.00064856468 - 650 -6155.851 0 0.0051780729 -5.9267245e-10 96.9355 -0.025 0 0 0 0.00083333333 0.0012250879 4.6153937e-08 0.00016791897 -4.3150607e-06 -0.00039175458 -0.00039175458 - 660 -6155.851 0 0.005528704 2.0178848e-10 96.935499 -0.025 0 0 0 0.00083333333 0.0023386089 -4.9920568e-08 -0.00030153107 -4.6072533e-06 -0.0015052756 -0.0015052756 - 670 -6155.851 0 0.0067930159 2.0337825e-09 96.935504 -0.025 0 0 0 0.00083333333 0.00277847 9.6153354e-08 -0.001427071 -5.6608465e-06 -0.0019451367 -0.0019451367 - 680 -6155.851 0 0.0091353864 -1.2005671e-09 96.935506 -0.025 0 0 0 0.00083333333 -0.00098634606 -5.6084108e-09 -0.0001949811 -7.612822e-06 0.0018196794 0.0018196794 - 690 -6155.851 0 0.0092720897 -6.6192949e-11 96.935506 -0.025 0 0 0 0.00083333333 -0.0015552585 -8.6270391e-10 9.3688022e-05 -7.7267414e-06 0.0023885919 0.0023885919 - 699 -6155.851 0 0.0093583676 1.0464746e-09 96.935509 -0.025 0 0 0 0.00083333333 -0.0017464739 2.5209399e-08 7.7398462e-05 -7.7986397e-06 0.0025798072 0.0025798072 -Loop time of 12.6142 on 4 procs for 198 steps with 846 atoms - -Minimization stats: - Stopping criterion = linesearch alpha is zero - Energy initial, next-to-last, final = - -6155.85100774 -6155.85101159 -6155.85101159 - Force two-norm initial, final = 0.000277846 0.0011336 - Force max component initial, final = 9.26371e-05 0.00012545 - Final line search alpha, max atom move = 0.0078125 9.80074e-07 - Iterations, force evaluations = 198 409 - -Pair time (%) = 3.02133 (23.9519) -Neigh time (%) = 0 (0) -Comm time (%) = 0.217952 (1.72784) -Outpt time (%) = 0.172572 (1.36808) -Other time (%) = 9.2023 (72.9522) - -Nlocal: 211.5 ave 216 max 198 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Nghost: 195.75 ave 261 max 126 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 48199.5 ave 53136 max 41085 min -Histogram: 1 0 0 1 0 0 0 0 0 2 - -Total # of neighbors = 192798 -Ave neighs/atom = 227.894 -Neighbor list builds = 0 -Dangerous builds = 0 - min_style sd - min_modify line backtrack - #minimize 0 0 100000 100000 - minimize 0 0 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) -Setting up minimization ... - ATC: WARNING: material: [cnt0] cannot find electron_flux - ATC: WARNING: physics model: [electrostatic], material: [cnt0] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 55.3135 Mbytes -Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] RSUM[1] - 699 -6155.851 0 0.0093583676 1.0464746e-09 96.935509 -0.025 0 0 0 0.00083333333 -0.0017464739 2.5209399e-08 7.7398462e-05 -7.7986397e-06 0.0025798072 0.0025798072 - 700 -6155.851 0 0.0093585294 1.0053739e-09 96.935509 -0.025 0 0 0 0.00083333333 -0.0017544129 2.4247674e-08 5.1686313e-05 -7.7987745e-06 0.0025877462 0.0025877462 - 701 -6155.851 0 0.0093585294 1.0053739e-09 96.935509 -0.025 0 0 0 0.00083333333 -0.0017544129 2.4247674e-08 5.1686313e-05 -7.7987745e-06 0.0025877462 0.0025877462 -Loop time of 0.497815 on 4 procs for 2 steps with 846 atoms - -Minimization stats: - Stopping criterion = linesearch alpha is zero - Energy initial, next-to-last, final = - -6155.85101159 -6155.8510116 -6155.8510116 - Force two-norm initial, final = 0.0011336 0.000872834 - Force max component initial, final = 0.00012545 8.10661e-05 - Final line search alpha, max atom move = 0.015625 1.26666e-06 - Iterations, force evaluations = 2 14 - -Pair time (%) = 0.111058 (22.3091) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00784844 (1.57658) -Outpt time (%) = 0.0085063 (1.70873) -Other time (%) = 0.370402 (74.4056) - -Nlocal: 211.5 ave 216 max 198 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Nghost: 195.75 ave 261 max 126 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 48199.5 ave 53136 max 41085 min -Histogram: 1 0 0 1 0 0 0 0 0 2 - -Total # of neighbors = 192798 -Ave neighs/atom = 227.894 -Neighbor list builds = 0 -Dangerous builds = 0 - fix_modify AtC output now - - # u = F L^3 / 3 EI --> EI = F L^3 / 3 u - variable u equal c_CM[1] - variable uz equal c_CM[3] -# variable F equal f_AtC[5] -# variable Fz equal f_AtC[7] - variable F equal c_RSUM[1] - variable Fz equal c_RSUM[3] - variable R equal $F-$C*$b - variable R equal 0.0025877461923070671154-$C*$b - variable R equal 0.0025877461923070671154--0.025000000000000001388*$b - variable R equal 0.0025877461923070671154--0.025000000000000001388*0.033333333333333332871 - variable Rz equal ${Fz}-$C*$a - variable Rz equal -5.16863129458517475e-05-$C*$a - variable Rz equal -5.16863129458517475e-05--0.025000000000000001388*$a - variable Rz equal -5.16863129458517475e-05--0.025000000000000001388*0 - variable EI equal $F*${Lfree}*${Lfree}*${Lfree}/3./$u - variable EI equal 0.0025877461923070671154*${Lfree}*${Lfree}*${Lfree}/3./$u - variable EI equal 0.0025877461923070671154*90*${Lfree}*${Lfree}/3./$u - variable EI equal 0.0025877461923070671154*90*90*${Lfree}/3./$u - variable EI equal 0.0025877461923070671154*90*90*90/3./$u - variable EI equal 0.0025877461923070671154*90*90*90/3./0.0093585293597155689432 - variable EI equal ${EI}*${eV2J}*${A2m} - variable EI equal 67192.429553881200263*${eV2J}*${A2m} - variable EI equal 67192.429553881200263*1.6021764600000000642e-19*${A2m} - variable EI equal 67192.429553881200263*1.6021764600000000642e-19*1.0000000000000000364e-10 - #print "flexural rigidity ${EI} [Nm^2] NOTE z force" - - print ">> V $b $a F $F ${Fz} u $u ${uz} c $c phi 0 EI ${EI} R $R ${Rz}" ->> V 0.033333333333333332871 0 F 0.0025877461923070671154 -5.16863129458517475e-05 u 0.0093585293597155689432 96.935509332376838643 c -0.0027777777777777778838 phi 0 EI 1.0765412892143675813e-24 R 0.0034210795256404006107 -5.16863129458517475e-05 - next i - jump SELF loop_i - variable b equal ($i-1)*${Vg}/(${ng}-1)/${Lx} - variable b equal (3-1)*${Vg}/(${ng}-1)/${Lx} - variable b equal (3-1)*0.10000000000000000555/(${ng}-1)/${Lx} - variable b equal (3-1)*0.10000000000000000555/(4-1)/${Lx} - variable b equal (3-1)*0.10000000000000000555/(4-1)/1 - - fix_modify AtC fix electric_potential all linear 0 0 0 $b 0 $a 0 - fix_modify AtC fix electric_potential all linear 0 0 0 0.066666666666666665741 0 $a 0 - fix_modify AtC fix electric_potential all linear 0 0 0 0.066666666666666665741 0 0 0 - ATC: created function : 0 + 0.0666667(x-0)+0(y-0)+0(z-0) - min_style cg - min_modify line quadratic - #minimize 0 0 100000 100000 - minimize 0 0 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) -Setting up minimization ... - ATC: WARNING: material: [cnt0] cannot find electron_flux - ATC: WARNING: physics model: [electrostatic], material: [cnt0] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 55.3135 Mbytes -Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] RSUM[1] - 701 -6155.851 0 0.0093585294 1.0053739e-09 96.935509 -0.025 0 0 0 0.0016666667 -0.0017544129 2.4247674e-08 5.1686313e-05 -1.5597549e-05 0.0034210795 0.0034210795 - 710 -6155.851 0 0.0093927498 -5.1805658e-10 96.935509 -0.025 0 0 0 0.0016666667 -0.001496399 -1.5573071e-08 7.0866631e-05 -1.5654583e-05 0.0031630657 0.0031630657 - 720 -6155.851 0 0.0095888777 -5.6216657e-11 96.935505 -0.025 0 0 0 0.0016666667 -0.0012004213 3.8090266e-08 -0.00014799652 -1.5981463e-05 0.002867088 0.002867088 - 730 -6155.851 0 0.0099072785 4.4310767e-10 96.935503 -0.025 0 0 0 0.0016666667 -0.0012734816 3.5022383e-09 -0.00014979591 -1.6512131e-05 0.0029401483 0.0029401483 - 740 -6155.851 0 0.010283518 -1.5173013e-09 96.935504 -0.025 0 0 0 0.0016666667 -0.0010070513 -1.0777316e-07 8.9852513e-05 -1.7139197e-05 0.0026737179 0.0026737179 - 750 -6155.851 0 0.010683953 1.4747556e-09 96.935501 -0.025 0 0 0 0.0016666667 -0.00089533919 1.3811485e-07 -6.6972671e-05 -1.7806589e-05 0.0025620059 0.0025620059 - 760 -6155.851 0 0.011131302 -8.2231093e-10 96.9355 -0.025 0 0 0 0.0016666667 -0.00011238797 -3.2303593e-08 -3.3022463e-06 -1.855217e-05 0.0017790546 0.0017790546 - 770 -6155.851 0 0.011585226 1.1357581e-10 96.9355 -0.025 0 0 0 0.0016666667 -0.0008139296 -1.0279988e-07 7.672706e-05 -1.9308709e-05 0.0024805963 0.0024805963 - 780 -6155.851 0 0.012015856 -1.7079649e-11 96.935492 -0.025 0 0 0 0.0016666667 -0.00011750039 1.4724756e-07 2.6085857e-05 -2.0026427e-05 0.0017841671 0.0017841671 - 790 -6155.851 0 0.012432647 -5.7454545e-10 96.935489 -0.025 0 0 0 0.0016666667 -2.6583326e-05 -5.8164597e-08 -0.00024192986 -2.0721078e-05 0.00169325 0.00169325 - 800 -6155.851 0 0.012864332 1.1612045e-09 96.935494 -0.025 0 0 0 0.0016666667 -0.00013922996 -7.3129958e-08 0.00017322782 -2.1440553e-05 0.0018058966 0.0018058966 - 810 -6155.851 0 0.013534631 -1.599629e-09 96.935497 -0.025 0 0 0 0.0016666667 0.00021713244 2.0110132e-07 -0.00011691578 -2.2557718e-05 0.0014495342 0.0014495342 - 820 -6155.851 0 0.014473048 1.4920287e-09 96.935488 -0.025 0 0 0 0.0016666667 0.00072740903 -2.2264896e-07 -0.00025826088 -2.4121746e-05 0.00093925764 0.00093925764 - 830 -6155.851 0 0.015814165 9.9540852e-10 96.935488 -0.025 0 0 0 0.0016666667 -0.00020150428 -1.4648382e-07 5.1213137e-05 -2.6356941e-05 0.0018681709 0.0018681709 - 840 -6155.851 0 0.017960316 -3.6691752e-09 96.935483 -0.025 0 0 0 0.0016666667 0.00095321447 6.0691053e-07 0.00078150564 -2.993386e-05 0.0007134522 0.0007134522 - 850 -6155.851 0 0.020433235 1.5826068e-09 96.935477 -0.025 0 0 0 0.0016666667 0.0035255313 -2.7216094e-07 -0.0011364529 -3.4055392e-05 -0.0018588646 -0.0018588646 - 860 -6155.851 0 0.023085812 3.1475892e-09 96.935486 -0.025 0 0 0 0.0016666667 0.01015645 -5.3450364e-07 -0.00055909791 -3.8476354e-05 -0.0084897836 -0.0084897836 - 870 -6155.851 0 0.027552884 -1.0798686e-08 96.935526 -0.025 0 0 0 0.0016666667 0.016481473 2.2189423e-06 0.0016007847 -4.5921473e-05 -0.014814807 -0.014814807 - 880 -6155.8511 0 0.055457179 -1.535611e-08 96.935606 -0.025 0 0 0 0.0016666667 0.013469024 1.8368724e-06 0.007644777 -9.2428631e-05 -0.011802357 -0.011802357 - 890 -6155.8511 0 0.070355074 3.8023025e-09 96.93559 -0.025 0 0 0 0.0016666667 0.0045123223 -1.0894883e-06 0.0012650095 -0.00011725846 -0.0028456556 -0.0028456556 - 900 -6155.8511 0 0.071239511 -9.5003883e-11 96.935566 -0.025 0 0 0 0.0016666667 0.0041482123 5.3052778e-08 0.0013631978 -0.00011873252 -0.0024815456 -0.0024815456 - 910 -6155.8511 0 0.071770633 1.2925244e-09 96.935508 -0.025 0 0 0 0.0016666667 0.0041066236 3.455464e-07 -4.7637007e-05 -0.00011961772 -0.0024399569 -0.0024399569 - 920 -6155.8511 0 0.07241886 -3.7163732e-10 96.935444 -0.025 0 0 0 0.0016666667 0.0043614531 -4.0071843e-07 -0.0020847574 -0.0001206981 -0.0026947864 -0.0026947864 - 930 -6155.8511 0 0.08035653 -8.2019055e-09 96.935169 -0.025 0 0 0 0.0016666667 0.0030840679 -1.6577238e-06 -0.0028722541 -0.00013392755 -0.0014174012 -0.0014174012 - 940 -6155.8511 0 0.10233759 1.4658533e-09 96.934738 -0.025 0 0 0 0.0016666667 0.0030986023 6.3718151e-07 0.0075147368 -0.00017056265 -0.0014319357 -0.0014319357 - 950 -6155.8511 0 0.1091589 4.8592844e-10 96.934799 -0.025 0 0 0 0.0016666667 0.0019854702 -1.4318185e-07 0.012415464 -0.00018193149 -0.00031880356 -0.00031880356 - 960 -6155.8511 0 0.12158268 2.8258211e-09 96.935015 -0.025 0 0 0 0.0016666667 0.0013596908 -1.5767032e-06 0.0030979015 -0.00020263779 0.00030697591 0.00030697591 - 970 -6155.8511 0 0.12403838 -1.3425882e-09 96.935054 -0.025 0 0 0 0.0016666667 0.0017582125 -2.2550336e-07 -0.0026021546 -0.00020673063 -9.1545869e-05 -9.1545869e-05 - 972 -6155.8511 0 0.12405405 -2.2177075e-10 96.935054 -0.025 0 0 0 0.0016666667 0.0017724415 -1.7549598e-07 -0.0025842017 -0.00020675674 -0.00010577487 -0.00010577487 -Loop time of 17.0323 on 4 procs for 271 steps with 846 atoms - -Minimization stats: - Stopping criterion = linesearch alpha is zero - Energy initial, next-to-last, final = - -6155.8510194 -6155.85111851 -6155.85111851 - Force two-norm initial, final = 0.000910877 0.000855978 - Force max component initial, final = 9.24024e-05 8.83791e-05 - Final line search alpha, max atom move = 0.015625 1.38092e-06 - Iterations, force evaluations = 271 553 - -Pair time (%) = 4.08135 (23.9625) -Neigh time (%) = 0 (0) -Comm time (%) = 0.286546 (1.68237) -Outpt time (%) = 0.265996 (1.56172) -Other time (%) = 12.3984 (72.7934) - -Nlocal: 211.5 ave 216 max 198 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Nghost: 195.75 ave 261 max 126 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 48199.5 ave 53136 max 41085 min -Histogram: 1 0 0 1 0 0 0 0 0 2 - -Total # of neighbors = 192798 -Ave neighs/atom = 227.894 -Neighbor list builds = 0 -Dangerous builds = 0 - min_style sd - min_modify line backtrack - #minimize 0 0 100000 100000 - minimize 0 0 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) -Setting up minimization ... - ATC: WARNING: material: [cnt0] cannot find electron_flux - ATC: WARNING: physics model: [electrostatic], material: [cnt0] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 55.3135 Mbytes -Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] RSUM[1] - 972 -6155.8511 0 0.12405405 -2.2177075e-10 96.935054 -0.025 0 0 0 0.0016666667 0.0017724415 -1.7549598e-07 -0.0025842017 -0.00020675674 -0.00010577487 -0.00010577487 - 973 -6155.8511 0 0.12405405 -2.2177075e-10 96.935054 -0.025 0 0 0 0.0016666667 0.0017724415 -1.7549598e-07 -0.0025842017 -0.00020675674 -0.00010577487 -0.00010577487 -Loop time of 0.277973 on 4 procs for 1 steps with 846 atoms - -Minimization stats: - Stopping criterion = linesearch alpha is zero - Energy initial, next-to-last, final = - -6155.85111851 -6155.85111851 -6155.85111851 - Force two-norm initial, final = 0.000855978 0.000855978 - Force max component initial, final = 8.83791e-05 8.83791e-05 - Final line search alpha, max atom move = 0.015625 1.38092e-06 - Iterations, force evaluations = 1 7 - -Pair time (%) = 0.0595517 (21.4235) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00425941 (1.53231) -Outpt time (%) = 0 (0) -Other time (%) = 0.214162 (77.0441) - -Nlocal: 211.5 ave 216 max 198 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Nghost: 195.75 ave 261 max 126 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 48199.5 ave 53136 max 41085 min -Histogram: 1 0 0 1 0 0 0 0 0 2 - -Total # of neighbors = 192798 -Ave neighs/atom = 227.894 -Neighbor list builds = 0 -Dangerous builds = 0 - fix_modify AtC output now - - # u = F L^3 / 3 EI --> EI = F L^3 / 3 u - variable u equal c_CM[1] - variable uz equal c_CM[3] -# variable F equal f_AtC[5] -# variable Fz equal f_AtC[7] - variable F equal c_RSUM[1] - variable Fz equal c_RSUM[3] - variable R equal $F-$C*$b - variable R equal -0.00010577487498249815213-$C*$b - variable R equal -0.00010577487498249815213--0.025000000000000001388*$b - variable R equal -0.00010577487498249815213--0.025000000000000001388*0.066666666666666665741 - variable Rz equal ${Fz}-$C*$a - variable Rz equal 0.0025842016931355718881-$C*$a - variable Rz equal 0.0025842016931355718881--0.025000000000000001388*$a - variable Rz equal 0.0025842016931355718881--0.025000000000000001388*0 - variable EI equal $F*${Lfree}*${Lfree}*${Lfree}/3./$u - variable EI equal -0.00010577487498249815213*${Lfree}*${Lfree}*${Lfree}/3./$u - variable EI equal -0.00010577487498249815213*90*${Lfree}*${Lfree}/3./$u - variable EI equal -0.00010577487498249815213*90*90*${Lfree}/3./$u - variable EI equal -0.00010577487498249815213*90*90*90/3./$u - variable EI equal -0.00010577487498249815213*90*90*90/3./0.12405404654784669971 - variable EI equal ${EI}*${eV2J}*${A2m} - variable EI equal -207.1943264731270915*${eV2J}*${A2m} - variable EI equal -207.1943264731270915*1.6021764600000000642e-19*${A2m} - variable EI equal -207.1943264731270915*1.6021764600000000642e-19*1.0000000000000000364e-10 - #print "flexural rigidity ${EI} [Nm^2] NOTE z force" - - print ">> V $b $a F $F ${Fz} u $u ${uz} c $c phi 0 EI ${EI} R $R ${Rz}" ->> V 0.066666666666666665741 0 F -0.00010577487498249815213 0.0025842016931355718881 u 0.12405404654784669971 96.935053768033569099 c -0.0027777777777777778838 phi 0 EI -3.3196187252079907596e-27 R 0.0015608917916841685402 0.0025842016931355718881 - next i - jump SELF loop_i - variable b equal ($i-1)*${Vg}/(${ng}-1)/${Lx} - variable b equal (4-1)*${Vg}/(${ng}-1)/${Lx} - variable b equal (4-1)*0.10000000000000000555/(${ng}-1)/${Lx} - variable b equal (4-1)*0.10000000000000000555/(4-1)/${Lx} - variable b equal (4-1)*0.10000000000000000555/(4-1)/1 - - fix_modify AtC fix electric_potential all linear 0 0 0 $b 0 $a 0 - fix_modify AtC fix electric_potential all linear 0 0 0 0.10000000000000001943 0 $a 0 - fix_modify AtC fix electric_potential all linear 0 0 0 0.10000000000000001943 0 0 0 - ATC: created function : 0 + 0.1(x-0)+0(y-0)+0(z-0) - min_style cg - min_modify line quadratic - #minimize 0 0 100000 100000 - minimize 0 0 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) -Setting up minimization ... - ATC: WARNING: material: [cnt0] cannot find electron_flux - ATC: WARNING: physics model: [electrostatic], material: [cnt0] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 55.3135 Mbytes -Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] RSUM[1] - 973 -6155.8512 0 0.12405405 -2.2177075e-10 96.935054 -0.025 0 0 0 0.0025 0.0017724415 -1.7549598e-07 -0.0025842017 -0.00031013512 0.00072755846 0.00072755846 - 977 -6155.8512 0 0.12406088 -1.0970139e-09 96.935055 -0.025 0 0 0 0.0025 0.0017262049 -1.3531203e-07 -0.0026622077 -0.0003101522 0.00077379508 0.00077379508 -Loop time of 0.638204 on 4 procs for 4 steps with 846 atoms - -Minimization stats: - Stopping criterion = linesearch alpha is zero - Energy initial, next-to-last, final = - -6155.85122189 -6155.85122188 -6155.85122188 - Force two-norm initial, final = 0.000891466 0.000702795 - Force max component initial, final = 0.000104825 6.49275e-05 - Final line search alpha, max atom move = 0.015625 1.01449e-06 - Iterations, force evaluations = 4 19 - -Pair time (%) = 0.147569 (23.1225) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0103859 (1.62737) -Outpt time (%) = 0 (0) -Other time (%) = 0.480249 (75.2501) - -Nlocal: 211.5 ave 216 max 198 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Nghost: 195.75 ave 261 max 126 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 48199.5 ave 53136 max 41085 min -Histogram: 1 0 0 1 0 0 0 0 0 2 - -Total # of neighbors = 192798 -Ave neighs/atom = 227.894 -Neighbor list builds = 0 -Dangerous builds = 0 - min_style sd - min_modify line backtrack - #minimize 0 0 100000 100000 - minimize 0 0 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) -Setting up minimization ... - ATC: WARNING: material: [cnt0] cannot find electron_flux - ATC: WARNING: physics model: [electrostatic], material: [cnt0] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 55.3135 Mbytes -Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] RSUM[1] - 977 -6155.8512 0 0.12406088 -1.0970139e-09 96.935055 -0.025 0 0 0 0.0025 0.0017262049 -1.3531203e-07 -0.0026622077 -0.0003101522 0.00077379508 0.00077379508 - 978 -6155.8512 0 0.12406088 -1.0970139e-09 96.935055 -0.025 0 0 0 0.0025 0.0017262049 -1.3531203e-07 -0.0026622077 -0.0003101522 0.00077379508 0.00077379508 -Loop time of 0.28216 on 4 procs for 1 steps with 846 atoms - -Minimization stats: - Stopping criterion = linesearch alpha is zero - Energy initial, next-to-last, final = - -6155.85122188 -6155.85122188 -6155.85122188 - Force two-norm initial, final = 0.000702795 0.000702795 - Force max component initial, final = 6.49275e-05 6.49275e-05 - Final line search alpha, max atom move = 0.015625 1.01449e-06 - Iterations, force evaluations = 1 7 - -Pair time (%) = 0.0597659 (21.1816) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00443769 (1.57275) -Outpt time (%) = 0 (0) -Other time (%) = 0.217956 (77.2457) - -Nlocal: 211.5 ave 216 max 198 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Nghost: 195.75 ave 261 max 126 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 48199.5 ave 53136 max 41085 min -Histogram: 1 0 0 1 0 0 0 0 0 2 - -Total # of neighbors = 192798 -Ave neighs/atom = 227.894 -Neighbor list builds = 0 -Dangerous builds = 0 - fix_modify AtC output now - - # u = F L^3 / 3 EI --> EI = F L^3 / 3 u - variable u equal c_CM[1] - variable uz equal c_CM[3] -# variable F equal f_AtC[5] -# variable Fz equal f_AtC[7] - variable F equal c_RSUM[1] - variable Fz equal c_RSUM[3] - variable R equal $F-$C*$b - variable R equal 0.00077379508410631867108-$C*$b - variable R equal 0.00077379508410631867108--0.025000000000000001388*$b - variable R equal 0.00077379508410631867108--0.025000000000000001388*0.10000000000000001943 - variable Rz equal ${Fz}-$C*$a - variable Rz equal 0.0026622076933775122923-$C*$a - variable Rz equal 0.0026622076933775122923--0.025000000000000001388*$a - variable Rz equal 0.0026622076933775122923--0.025000000000000001388*0 - variable EI equal $F*${Lfree}*${Lfree}*${Lfree}/3./$u - variable EI equal 0.00077379508410631867108*${Lfree}*${Lfree}*${Lfree}/3./$u - variable EI equal 0.00077379508410631867108*90*${Lfree}*${Lfree}/3./$u - variable EI equal 0.00077379508410631867108*90*90*${Lfree}/3./$u - variable EI equal 0.00077379508410631867108*90*90*90/3./$u - variable EI equal 0.00077379508410631867108*90*90*90/3./0.12406087903930071437 - variable EI equal ${EI}*${eV2J}*${A2m} - variable EI equal 1515.6446326506320474*${eV2J}*${A2m} - variable EI equal 1515.6446326506320474*1.6021764600000000642e-19*${A2m} - variable EI equal 1515.6446326506320474*1.6021764600000000642e-19*1.0000000000000000364e-10 - #print "flexural rigidity ${EI} [Nm^2] NOTE z force" - - print ">> V $b $a F $F ${Fz} u $u ${uz} c $c phi 0 EI ${EI} R $R ${Rz}" ->> V 0.10000000000000001943 0 F 0.00077379508410631867108 0.0026622076933775122923 u 0.12406087903930071437 96.935055022011525239 c -0.0027777777777777778838 phi 0 EI 2.4283301521581904147e-26 R 0.0032737950841063190484 0.0026622076933775122923 - next i - jump SELF loop_i - diff --git a/examples/PACKAGES/atc/elastic/electrostatic_bending_dos.screen b/examples/PACKAGES/atc/elastic/electrostatic_bending_dos.screen deleted file mode 100644 index b0ed2cf6ae7..00000000000 --- a/examples/PACKAGES/atc/elastic/electrostatic_bending_dos.screen +++ /dev/null @@ -1,633 +0,0 @@ -LAMMPS (30 Aug 2013) -units metal -atom_style charge -dielectric 1. - -boundary s s f -# read in CNT -read_data min_CNT_dos.init -Reading data file ... - orthogonal box = (-3.72623 -3.66963 0) to (3.60284 3.66963 100) - 1 by 1 by 4 MPI processor grid - 846 atoms - 846 velocities -set group all charge 0 -Setting atom values ... - 846 settings made for charge -lattice diamond 3.6 -Lattice spacing in x,y,z = 3.6 3.6 3.6 -pair_style airebo 3.0 -pair_coeff * * ./CH.airebo C -mass * 12.01 - -compute q all property/atom q -compute Q all reduce sum c_q - -# PARAMETERS----------------------------- -# [eV/A * A^2] --> [N m] -variable eV2J equal 1.60217646e-19 -variable A2m equal 1.e-10 - -variable Lx equal xhi-xlo -variable L equal zhi-zlo -variable zTip equal zhi-3.5 -variable zFree equal zhi -variable R equal 12.1/2 -variable xhiFE equal 5.0*$R -variable xhiFE equal 5.0*6.0499999999999998224 -variable xloFE equal -${xhiFE} -variable xloFE equal -30.25 -variable yhiFE equal $R -variable yhiFE equal 6.0499999999999998224 -variable yloFE equal -${yhiFE} -variable yloFE equal -6.0499999999999998224 -variable zloFE equal zlo+10 # create fixed ghosts -variable zhiFE equal zhi+(zhi-${zloFE})/12*2 -variable zhiFE equal zhi+(zhi-10)/12*2 -variable Lfree equal zhi-${zloFE} -variable Lfree equal zhi-10 -variable nx equal 10 # 5 -variable nz equal 14 # 12 -print "Length $L [${zloFE}, ${zhiFE}] ${zTip}" -Length 100 [10, 115] 96.5 - -variable Vb equal 0.1 -variable Vg equal 0.15 -variable V0 equal 1. # 2. -print "bias voltage ${Vb}, gate voltage ${Vg}" -bias voltage 0.10000000000000000555, gate voltage 0.14999999999999999445 - -variable ng equal 3 - -variable n equal 100000 -variable s equal 250 -# END ----------------------------------- - -region TIP block INF INF INF INF ${zTip} INF units box -region TIP block INF INF INF INF 96.5 INF units box -group TIP region TIP -9 atoms in group TIP - -region feRegion block ${xloFE} ${xhiFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -region feRegion block -30.25 ${xhiFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -region feRegion block -30.25 30.25 ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box -region feRegion block -30.25 30.25 -6.0499999999999998224 ${yhiFE} ${zloFE} ${zhiFE} units box -region feRegion block -30.25 30.25 -6.0499999999999998224 6.0499999999999998224 ${zloFE} ${zhiFE} units box -region feRegion block -30.25 30.25 -6.0499999999999998224 6.0499999999999998224 10 ${zhiFE} units box -region feRegion block -30.25 30.25 -6.0499999999999998224 6.0499999999999998224 10 115 units box -group internal region feRegion -756 atoms in group internal -group FIXED subtract all internal -90 atoms in group FIXED -fix FIX FIXED setforce 0 0 0 - -thermo 10 -set group all image 0 0 0 -Setting atom values ... - 846 settings made for image -compute CM TIP com -thermo_style custom step c_Q etotal c_CM[1] c_CM[3] -#minimize 0 0 1000 1000 -#write_restart min_CNT_dos.rst -run 0 -Setting up run ... -Memory usage per processor = 2.45103 Mbytes -Step Q TotEng CM[1] CM[3] - 0 0 -6155.851 -3752.4867 -51103.063 -Loop time of 7.03335e-06 on 4 procs for 0 steps with 846 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 0 (0) -Outpt time (%) = 0 (0) -Other time (%) = 7.03335e-06 (100) - -Nlocal: 211.5 ave 216 max 198 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Nghost: 159.75 ave 216 max 108 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 37714.5 ave 40824 max 32904 min -Histogram: 1 0 0 0 1 0 0 0 0 2 - -Total # of neighbors = 150858 -Ave neighs/atom = 178.319 -Neighbor list builds = 0 -Dangerous builds = 0 -#EXIT -variable L equal c_CM[1] -variable Lx equal $L -variable Lx equal -3752.4866657778384251 -variable dx equal c_CM[1]-${Lx} -variable dx equal c_CM[1]--3752.4866657778384251 -variable L equal c_CM[3] -variable Lz equal $L -variable Lz equal -51103.063299276320322 -variable dz equal c_CM[3]-${Lz} -variable dz equal c_CM[3]--51103.063299276320322 -print "initial ${Lx} ${Lz} " -initial -3752.4866657778384251 -51103.063299276320322 - -variable nAll equal count(all) -variable nGhost equal count(all)-count(internal) -print ">>> number of stationary ghosts: ${nGhost} of ${nAll}" ->>> number of stationary ghosts: 90 of 846 - -neighbor 5. bin -neigh_modify every 10 delay 0 check no -timestep 0 -thermo 100 - -# coupling ............................................................ -fix AtC internal atc electrostatic CNT_electrostatic2.mat -ATC: constructing electrostatic mechanical coupling with parameter file CNT_electrostatic2.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 6 - ATC: computed mass density : 2.05933 - ATC: 1 materials defined from CNT_electrostatic2.mat - ATC: creating electrostatic extrinsic model - ATC: computed mass density : 2.05933 - ATC: 1 materials defined from CNT_electrostatic2.mat - ATC: computed mass density : 2.05933 - ATC: 1 materials defined from CNT_electrostatic2.mat -fix_modify AtC omit atomic_charge -#fix_modify AtC internal_quadrature off ## NOTE active -> error -# note weights don't affect phi or f i.e. they divide out -fix_modify AtC atom_weight constant internal 1.0 -fix_modify AtC extrinsic short_range off -fix_modify AtC source_integration atom -fix_modify AtC atom_element_map eulerian 1 -fix_modify AtC control momentum none # flux - -fix_modify AtC mesh create ${nx} 1 ${nz} feRegion f p f -fix_modify AtC mesh create 10 1 ${nz} feRegion f p f -fix_modify AtC mesh create 10 1 14 feRegion f p f - ATC: created uniform mesh with 330 nodes, 165 unique nodes, and 140 elements - -# node sets ............................................................ -variable t equal 1.1*$R -variable t equal 1.1*6.0499999999999998224 -fix_modify AtC mesh create_nodeset tube -$t $t -$t $t ${zloFE} ${zFree} units box -fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 $t -$t $t ${zloFE} ${zFree} units box -fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 6.6550000000000002487 -$t $t ${zloFE} ${zFree} units box -fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 $t ${zloFE} ${zFree} units box -fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 ${zloFE} ${zFree} units box -fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 10 ${zFree} units box -fix_modify AtC mesh create_nodeset tube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 10 100 units box - ATC: created nodeset tube with 39 nodes -fix_modify AtC mesh create_nodeset lefttube -$t $t -$t $t ${zloFE} ${zloFE} units box -fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 $t -$t $t ${zloFE} ${zloFE} units box -fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 6.6550000000000002487 -$t $t ${zloFE} ${zloFE} units box -fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 $t ${zloFE} ${zloFE} units box -fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 ${zloFE} ${zloFE} units box -fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 10 ${zloFE} units box -fix_modify AtC mesh create_nodeset lefttube -6.6550000000000002487 6.6550000000000002487 -6.6550000000000002487 6.6550000000000002487 10 10 units box - ATC: created nodeset lefttube with 3 nodes -fix_modify AtC mesh create_nodeset rbc INF INF INF INF ${zhiFE} ${zhiFE} units box -fix_modify AtC mesh create_nodeset rbc INF INF INF INF 115 ${zhiFE} units box -fix_modify AtC mesh create_nodeset rbc INF INF INF INF 115 115 units box - ATC: created nodeset rbc with 11 nodes -fix_modify AtC mesh create_nodeset lbc INF INF INF INF ${zloFE} ${zloFE} units box -fix_modify AtC mesh create_nodeset lbc INF INF INF INF 10 ${zloFE} units box -fix_modify AtC mesh create_nodeset lbc INF INF INF INF 10 10 units box - ATC: created nodeset lbc with 11 nodes -fix_modify AtC mesh create_nodeset top ${xhiFE} ${xhiFE} INF INF INF INF units box -fix_modify AtC mesh create_nodeset top 30.25 ${xhiFE} INF INF INF INF units box -fix_modify AtC mesh create_nodeset top 30.25 30.25 INF INF INF INF units box - ATC: created nodeset top with 15 nodes -fix_modify AtC mesh create_nodeset bot ${xloFE} ${xloFE} INF INF INF INF units box -fix_modify AtC mesh create_nodeset bot -30.25 ${xloFE} INF INF INF INF units box -fix_modify AtC mesh create_nodeset bot -30.25 -30.25 INF INF INF INF units box - ATC: created nodeset bot with 15 nodes - -# boundary conditions .................................................. -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix displacement y lbc 0. -fix_modify AtC fix displacement z lbc 0. -fix_modify AtC fix velocity x lbc 0. -fix_modify AtC fix velocity y lbc 0. -fix_modify AtC fix velocity z lbc 0. - -# minimize ............................................................. -compute FSUM all reduce sum fx fy fz -compute RSUM internal reduce sum fx fy fz - -thermo $s -thermo 250 -fix_modify AtC output electrostatic_bending_dosFE 100000000 full_text binary - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -fix_modify AtC output index step - -# store original (reference) coordinates -fix X all store/state 0 x y z - -# NOTE not recognized as vector by paraview - due to dump2ensight -variable uX atom x-f_X[1] -variable uY atom y-f_X[2] -variable uZ atom z-f_X[3] -#variable uX atom x-f_AtC[1] -#variable uY atom y-f_AtC[2] -#variable uZ atom z-f_AtC[3] -variable rho atom mass*f_AtC[4] -dump CONFIG all custom 100000 electrostatic_bending_dos.dmp id type x y z c_q v_uX v_uY v_uZ v_rho - -reset_timestep 0 -log electrostatic_bending_dos.log - -thermo 10 # 1 # 10 -min_modify line quadratic -variable a equal 0 -variable i loop ${ng} -variable i loop 3 -thermo_style custom step c_Q pe v_dx v_dz f_FIX[1] f_FIX[3] -label loop_i - variable b equal ($i-1)*${Vg}/${ng}/${Lz} - variable b equal (1-1)*${Vg}/${ng}/${Lz} - variable b equal (1-1)*0.14999999999999999445/${ng}/${Lz} - variable b equal (1-1)*0.14999999999999999445/3/${Lz} - variable b equal (1-1)*0.14999999999999999445/3/-51103.063299276320322 - fix_modify AtC fix electric_potential all linear 0 0 0 $b 0 $a ${V0} # << physics and will be treated as null -Memory usage per processor = 51.8077 Mbytes -Step Q PotEng dx dz FIX[1] FIX[3] - 0 0 -6155.851 0 0 2.2200304e-11 0.010686876 - 10 0 -6155.851 2.7284841e-12 -0.00060946523 5.7770455e-11 0.0091922227 - 20 0 -6155.851 4.0927262e-12 -0.0011905579 -4.4327736e-13 0.0001153156 - 30 0 -6155.851 4.5474735e-12 -0.0011946243 2.1081175e-11 1.3099811e-05 - 40 0 -6155.851 4.5474735e-12 -0.0011946457 2.2032078e-11 6.8020645e-06 - 50 0 -6155.851 5.4569682e-12 -0.0011947265 2.2896851e-11 6.476084e-06 - 60 0 -6155.851 7.730705e-12 -0.0011953427 2.2953812e-11 3.5758304e-06 - 70 0 -6155.851 8.1854523e-12 -0.0011954794 1.9801188e-11 8.3950483e-07 - 80 0 -6155.851 8.1854523e-12 -0.0011954783 1.8441963e-11 2.9804539e-07 - 90 0 -6155.851 7.2759576e-12 -0.0011954747 2.1744013e-11 -3.8789192e-08 - 100 0 -6155.851 7.730705e-12 -0.0011954732 1.9237549e-11 -2.8935894e-09 - 110 0 -6155.851 7.2759576e-12 -0.0011954716 1.9095805e-11 1.6112378e-09 - 120 0 -6155.851 8.1854523e-12 -0.0011954714 1.9817977e-11 4.6976383e-09 - 130 0 -6155.851 7.730705e-12 -0.0011954714 1.7488642e-11 3.2517748e-09 - 140 0 -6155.851 1.0004442e-11 -0.0011954717 1.5207016e-11 2.7887026e-11 - 150 0 -6155.851 1.0459189e-11 -0.0011954718 1.7530141e-11 6.6725403e-11 - 160 0 -6155.851 1.0913936e-11 -0.0011954718 1.7545739e-11 8.9193097e-12 - 170 0 -6155.851 1.0913936e-11 -0.0011954718 1.7562698e-11 8.2844842e-12 - 180 0 -6155.851 1.0913936e-11 -0.0011954718 1.7454236e-11 8.3764107e-12 - 190 0 -6155.851 1.0913936e-11 -0.0011954718 1.7391744e-11 8.3804075e-12 - 200 0 -6155.851 1.0913936e-11 -0.0011954718 1.7363343e-11 8.2092111e-12 - 210 0 -6155.851 1.0913936e-11 -0.0011954718 1.7510129e-11 8.3804075e-12 - 220 0 -6155.851 1.0913936e-11 -0.0011954718 1.7388087e-11 8.3107965e-12 - 230 0 -6155.851 1.0913936e-11 -0.0011954718 1.7328517e-11 8.3658636e-12 - 240 0 -6155.851 1.0913936e-11 -0.0011954718 1.7553941e-11 8.2239771e-12 - 250 0 -6155.851 1.0913936e-11 -0.0011954718 1.7431705e-11 7.9389828e-12 - 260 0 -6155.851 1.0913936e-11 -0.0011954718 1.7440851e-11 8.2803764e-12 - 270 0 -6155.851 1.0913936e-11 -0.0011954718 1.7502551e-11 8.4340313e-12 - 280 0 -6155.851 1.0913936e-11 -0.0011954718 1.7509039e-11 8.2114315e-12 - 290 0 -6155.851 1.0913936e-11 -0.0011954718 1.7563475e-11 8.2074347e-12 - 300 0 -6155.851 1.0913936e-11 -0.0011954718 1.7385805e-11 8.4339202e-12 - 310 0 -6155.851 1.0913936e-11 -0.0011954718 1.7432996e-11 8.3754115e-12 - 320 0 -6155.851 1.0913936e-11 -0.0011954718 1.7523174e-11 8.472778e-12 - 330 0 -6155.851 1.0913936e-11 -0.0011954718 1.7343221e-11 8.1784579e-12 - 340 0 -6155.851 1.0913936e-11 -0.0011954718 1.7426002e-11 8.1481488e-12 - 350 0 -6155.851 1.0913936e-11 -0.0011954718 1.74698e-11 8.3067997e-12 - 360 0 -6155.851 1.0913936e-11 -0.0011954718 1.738067e-11 8.5164098e-12 - 370 0 -6155.851 1.0913936e-11 -0.0011954718 1.753599e-11 8.3784091e-12 - 380 0 -6155.851 1.0913936e-11 -0.0011954718 1.7339446e-11 8.3465457e-12 - 390 0 -6155.851 1.0913936e-11 -0.0011954718 1.7437576e-11 8.5182972e-12 - 400 0 -6155.851 1.0913936e-11 -0.0011954718 1.7300047e-11 8.1350482e-12 - 410 0 -6155.851 1.0913936e-11 -0.0011954718 1.7222838e-11 8.2779339e-12 - 420 0 -6155.851 1.0913936e-11 -0.0011954718 1.7421602e-11 8.0918605e-12 - 430 0 -6155.851 1.0913936e-11 -0.0011954718 1.7416773e-11 8.3816287e-12 - 440 0 -6155.851 1.0913936e-11 -0.0011954718 1.7347863e-11 8.4523499e-12 - 450 0 -6155.851 1.0913936e-11 -0.0011954718 1.7408828e-11 8.1795681e-12 - 460 0 -6155.851 1.0913936e-11 -0.0011954718 1.7534991e-11 8.308576e-12 - 470 0 -6155.851 1.0913936e-11 -0.0011954718 1.7459565e-11 8.2645002e-12 - 480 0 -6155.851 1.0913936e-11 -0.0011954718 1.7273457e-11 8.5179641e-12 - 490 0 -6155.851 1.0913936e-11 -0.0011954718 1.7452029e-11 8.4042773e-12 - 500 0 -6155.851 1.0913936e-11 -0.0011954718 1.7463576e-11 8.1070706e-12 -Loop time of 42.621 on 4 procs for 500 steps with 846 atoms - -Minimization stats: - Stopping criterion = max force evaluations - Energy initial, next-to-last, final = - -6155.85097822 -6155.8510078 -6155.8510078 - Force two-norm initial, final = 0.00144775 6.46495e-12 - Force max component initial, final = 0.000150789 6.70891e-13 - Final line search alpha, max atom move = 1 6.70891e-13 - Iterations, force evaluations = 500 1000 - -Pair time (%) = 7.36905 (17.2897) -Neigh time (%) = 0 (0) -Comm time (%) = 0.579092 (1.3587) -Outpt time (%) = 0.00601137 (0.0141042) -Other time (%) = 34.6668 (81.3375) - -Nlocal: 211.5 ave 216 max 198 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Nghost: 195.75 ave 261 max 126 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 48199.5 ave 53136 max 41085 min -Histogram: 1 0 0 1 0 0 0 0 0 2 - -Total # of neighbors = 192798 -Ave neighs/atom = 227.894 -Neighbor list builds = 0 -Dangerous builds = 0 - #min_style sd - #min_modify line backtrack - #minimize 0 0 1000 1000 - fix_modify AtC output now - - # u = F L^3 / 3 EI --> EI = F L^3 / 3 u - variable Q equal c_Q - variable ux equal ${dx} - variable ux equal 1.0913936421275138855e-11 - variable uz equal ${dz} - variable uz equal -0.0011954718283959664404 - variable Fx equal f_FIX[1] - variable Fz equal f_FIX[3] - variable EI equal ${Fx}*${Lfree}*${Lfree}*${Lfree}/3./${ux} - variable EI equal 1.7463575724407931489e-11*${Lfree}*${Lfree}*${Lfree}/3./${ux} - variable EI equal 1.7463575724407931489e-11*90*${Lfree}*${Lfree}/3./${ux} - variable EI equal 1.7463575724407931489e-11*90*90*${Lfree}/3./${ux} - variable EI equal 1.7463575724407931489e-11*90*90*90/3./${ux} - variable EI equal 1.7463575724407931489e-11*90*90*90/3./1.0913936421275138855e-11 - variable EI equal ${EI}*${eV2J}*${A2m} - variable EI equal 388828.44257354736328*${eV2J}*${A2m} - variable EI equal 388828.44257354736328*1.6021764600000000642e-19*${A2m} - variable EI equal 388828.44257354736328*1.6021764600000000642e-19*1.0000000000000000364e-10 - print ">> V $b $a F ${Fx} ${Fz} u ${ux} ${uz} Q $Q EI ${EI}" ->> V -0 0 F 1.7463575724407931489e-11 8.1070705704178180895e-12 u 1.0913936421275138855e-11 -0.0011954718283959664404 Q 0 EI 6.2297177766979946381e-24 - - next i -jump SELF loop_i - variable b equal ($i-1)*${Vg}/${ng}/${Lz} - variable b equal (2-1)*${Vg}/${ng}/${Lz} - variable b equal (2-1)*0.14999999999999999445/${ng}/${Lz} - variable b equal (2-1)*0.14999999999999999445/3/${Lz} - variable b equal (2-1)*0.14999999999999999445/3/-51103.063299276320322 - fix_modify AtC fix electric_potential all linear 0 0 0 $b 0 $a ${V0} # << physics and will be treated as null -Memory usage per processor = 51.8077 Mbytes -Step Q PotEng dx dz FIX[1] FIX[3] - 500 0 -6155.851 0.0003179655 -0.0011954718 1.7463576e-11 8.1070706e-12 - 510 0 -6155.851 0.0003179655 -0.0011954718 1.7251516e-11 8.5466079e-12 - 520 0 -6155.851 0.0003179655 -0.0011954718 1.7276357e-11 8.2207574e-12 - 530 0 -6155.851 0.0003179655 -0.0011954718 1.75636e-11 8.4386942e-12 - 540 0 -6155.851 0.0003179655 -0.0011954718 1.7522834e-11 8.5189633e-12 - 550 0 -6155.851 0.0003179655 -0.0011954718 1.7338121e-11 8.1677998e-12 - 560 0 -6155.851 0.0003179655 -0.0011954718 1.7448248e-11 8.4081631e-12 - 570 0 -6155.851 0.0003179655 -0.0011954718 1.7392986e-11 8.5064178e-12 - 580 0 -6155.851 0.0003179655 -0.0011954718 1.7444438e-11 8.5607077e-12 - 590 0 -6155.851 0.0003179655 -0.0011954718 1.7296425e-11 8.4051655e-12 - 600 0 -6155.851 0.0003179655 -0.0011954718 1.7447616e-11 8.3621998e-12 - 610 0 -6155.851 0.0003179655 -0.0011954718 1.7417904e-11 8.3870688e-12 - 620 0 -6155.851 0.0003179655 -0.0011954718 1.7328212e-11 8.6393115e-12 - 630 0 -6155.851 0.0003179655 -0.0011954718 1.7411971e-11 8.4993124e-12 - 640 0 -6155.851 0.0003179655 -0.0011954718 1.7426383e-11 8.6461949e-12 - 650 0 -6155.851 0.0003179655 -0.0011954718 1.7399009e-11 8.3740792e-12 - 660 0 -6155.851 0.0003179655 -0.0011954718 1.737387e-11 8.4294793e-12 - 670 0 -6155.851 0.0003179655 -0.0011954718 1.7378914e-11 8.7023722e-12 - 680 0 -6155.851 0.0003179655 -0.0011954718 1.734771e-11 8.80096e-12 - 690 0 -6155.851 0.0003179655 -0.0011954718 1.7320447e-11 8.8147267e-12 - 700 0 -6155.851 0.0003179655 -0.0011954718 1.7359548e-11 8.7029273e-12 - 710 0 -6155.851 0.0003179655 -0.0011954718 1.7191474e-11 8.8338226e-12 - 720 0 -6155.851 0.0003179655 -0.0011954718 1.7362872e-11 8.7141405e-12 - 730 0 -6155.851 0.0003179655 -0.0011954718 1.7459898e-11 8.5019769e-12 - 740 0 -6155.851 0.0003179655 -0.0011954718 1.724575e-11 8.7195806e-12 - 750 0 -6155.851 0.0003179655 -0.0011954718 1.7368686e-11 8.9750429e-12 - 760 0 -6155.851 0.0003179655 -0.0011954718 1.7282762e-11 8.5165208e-12 - 770 0 -6155.851 0.0003179655 -0.0011954718 1.7351915e-11 8.6922691e-12 - 780 0 -6155.851 0.0003179655 -0.0011954718 1.7261335e-11 8.8746788e-12 - 790 0 -6155.851 0.0003179655 -0.0011954718 1.7332431e-11 8.4021679e-12 - 800 0 -6155.851 0.0003179655 -0.0011954718 1.7336011e-11 8.6323171e-12 - 810 0 -6155.851 0.0003179655 -0.0011954718 1.7329544e-11 8.656631e-12 - 820 0 -6155.851 0.0003179655 -0.0011954718 1.7118616e-11 8.7636565e-12 - 830 0 -6155.851 0.0003179655 -0.0011954718 1.7304474e-11 8.7291285e-12 - 840 0 -6155.851 0.0003179655 -0.0011954718 1.7398697e-11 8.7205798e-12 - 850 0 -6155.851 0.0003179655 -0.0011954718 1.7366813e-11 8.8165031e-12 - 860 0 -6155.851 0.0003179655 -0.0011954718 1.7268856e-11 8.8138385e-12 - 870 0 -6155.851 0.0003179655 -0.0011954718 1.7315867e-11 9.0394359e-12 - 880 0 -6155.851 0.0003179655 -0.0011954718 1.7205706e-11 8.9996899e-12 - 890 0 -6155.851 0.0003179655 -0.0011954718 1.7218945e-11 9.0571994e-12 - 900 0 -6155.851 0.0003179655 -0.0011954718 1.7313557e-11 8.9475094e-12 - 910 0 -6155.851 0.0003179655 -0.0011954718 1.7205095e-11 8.8882235e-12 - 920 0 -6155.851 0.0003179655 -0.0011954718 1.7258906e-11 8.6174401e-12 - 930 0 -6155.851 0.0003179655 -0.0011954718 1.7300519e-11 9.1007202e-12 - 940 0 -6155.851 0.0003179655 -0.0011954718 1.7295516e-11 8.8616892e-12 - 950 0 -6155.851 0.0003179655 -0.0011954718 1.7298798e-11 8.9259711e-12 - 960 0 -6155.851 0.0003179655 -0.0011954718 1.7154941e-11 8.7637675e-12 - 970 0 -6155.851 0.0003179655 -0.0011954718 1.7201674e-11 9.0283336e-12 - 980 0 -6155.851 0.0003179655 -0.0011954718 1.7269717e-11 8.5640384e-12 - 990 0 -6155.851 0.0003179655 -0.0011954718 1.7215684e-11 8.985479e-12 - 1000 0 -6155.851 0.0003179655 -0.0011954718 1.7359402e-11 9.1016084e-12 -Loop time of 42.3431 on 4 procs for 500 steps with 846 atoms - -Minimization stats: - Stopping criterion = max force evaluations - Energy initial, next-to-last, final = - -6155.8510078 -6155.8510078 -6155.8510078 - Force two-norm initial, final = 6.46495e-12 6.71492e-12 - Force max component initial, final = 6.70891e-13 6.69757e-13 - Final line search alpha, max atom move = 1 6.69757e-13 - Iterations, force evaluations = 500 1000 - -Pair time (%) = 7.36889 (17.4028) -Neigh time (%) = 0 (0) -Comm time (%) = 0.586025 (1.38399) -Outpt time (%) = 0.00627393 (0.0148169) -Other time (%) = 34.3819 (81.1984) - -Nlocal: 211.5 ave 216 max 198 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Nghost: 195.75 ave 261 max 126 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 48199.5 ave 53136 max 41085 min -Histogram: 1 0 0 1 0 0 0 0 0 2 - -Total # of neighbors = 192798 -Ave neighs/atom = 227.894 -Neighbor list builds = 0 -Dangerous builds = 0 - #min_style sd - #min_modify line backtrack - #minimize 0 0 1000 1000 - fix_modify AtC output now - - # u = F L^3 / 3 EI --> EI = F L^3 / 3 u - variable Q equal c_Q - variable ux equal ${dx} - variable ux equal 0.0003179654981977364514 - variable uz equal ${dz} - variable uz equal -0.0011954718283959664404 - variable Fx equal f_FIX[1] - variable Fz equal f_FIX[3] - variable EI equal ${Fx}*${Lfree}*${Lfree}*${Lfree}/3./${ux} - variable EI equal 1.7359402110228572269e-11*${Lfree}*${Lfree}*${Lfree}/3./${ux} - variable EI equal 1.7359402110228572269e-11*90*${Lfree}*${Lfree}/3./${ux} - variable EI equal 1.7359402110228572269e-11*90*90*${Lfree}/3./${ux} - variable EI equal 1.7359402110228572269e-11*90*90*90/3./${ux} - variable EI equal 1.7359402110228572269e-11*90*90*90/3./0.0003179654981977364514 - variable EI equal ${EI}*${eV2J}*${A2m} - variable EI equal 0.013266642880109728517*${eV2J}*${A2m} - variable EI equal 0.013266642880109728517*1.6021764600000000642e-19*${A2m} - variable EI equal 0.013266642880109728517*1.6021764600000000642e-19*1.0000000000000000364e-10 - print ">> V $b $a F ${Fx} ${Fz} u ${ux} ${uz} Q $Q EI ${EI}" ->> V -9.7841492802855238901e-07 0 F 1.7359402110228572269e-11 9.1016083558770333184e-12 u 0.0003179654981977364514 -0.0011954718283959664404 Q 0 EI 2.125550292573840973e-31 - - next i -jump SELF loop_i - variable b equal ($i-1)*${Vg}/${ng}/${Lz} - variable b equal (3-1)*${Vg}/${ng}/${Lz} - variable b equal (3-1)*0.14999999999999999445/${ng}/${Lz} - variable b equal (3-1)*0.14999999999999999445/3/${Lz} - variable b equal (3-1)*0.14999999999999999445/3/-51103.063299276320322 - fix_modify AtC fix electric_potential all linear 0 0 0 $b 0 $a ${V0} # << physics and will be treated as null -Memory usage per processor = 51.8077 Mbytes -Step Q PotEng dx dz FIX[1] FIX[3] - 1000 0 -6155.851 0.00031796548 -0.0011954718 1.7359402e-11 9.1016084e-12 - 1010 0 -6155.851 0.00031796548 -0.0011954718 1.72647e-11 8.9737107e-12 - 1020 0 -6155.851 0.00031796548 -0.0011954718 1.7298243e-11 9.3161034e-12 - 1030 0 -6155.851 0.00031796548 -0.0011954718 1.7292941e-11 8.7504448e-12 - 1040 0 -6155.851 0.00031796548 -0.0011954718 1.7324222e-11 8.9780405e-12 - 1050 0 -6155.851 0.00031796548 -0.0011954718 1.7239831e-11 8.8595797e-12 - 1060 0 -6155.851 0.00031796548 -0.0011954718 1.7318608e-11 8.6920471e-12 - 1070 0 -6155.851 0.00031796548 -0.0011954718 1.7192938e-11 8.8485885e-12 - 1080 0 -6155.851 0.00031796548 -0.0011954718 1.7274428e-11 8.8733465e-12 - 1090 0 -6155.851 0.00031796548 -0.0011954718 1.7129246e-11 9.0292218e-12 - 1100 0 -6155.851 0.00031796548 -0.0011954718 1.7195401e-11 9.1879837e-12 - 1110 0 -6155.851 0.00031796548 -0.0011954718 1.7221478e-11 8.9610541e-12 - 1120 0 -6155.851 0.00031796548 -0.0011954718 1.7302357e-11 9.2608143e-12 - 1130 0 -6155.851 0.00031796548 -0.0011954718 1.7290416e-11 9.0714103e-12 - 1140 0 -6155.851 0.00031796548 -0.0011954718 1.7198343e-11 9.21907e-12 - 1150 0 -6155.851 0.00031796548 -0.0011954718 1.7163059e-11 9.2147401e-12 - 1160 0 -6155.851 0.00031796548 -0.0011954718 1.7186443e-11 9.0759622e-12 - 1170 0 -6155.851 0.00031796548 -0.0011954718 1.7350291e-11 9.0307761e-12 - 1180 0 -6155.851 0.00031796548 -0.0011954718 1.7178033e-11 8.9124264e-12 - 1190 0 -6155.851 0.00031796548 -0.0011954718 1.7142825e-11 9.4578789e-12 - 1200 0 -6155.851 0.00031796548 -0.0011954718 1.7238853e-11 8.9984686e-12 - 1210 0 -6155.851 0.00031796548 -0.0011954718 1.7307909e-11 8.8733465e-12 - 1220 0 -6155.851 0.00031796548 -0.0011954718 1.7251884e-11 9.2414965e-12 - 1230 0 -6155.851 0.00031796548 -0.0011954718 1.7304682e-11 9.1451291e-12 - 1240 0 -6155.851 0.00031796548 -0.0011954718 1.7177992e-11 9.1870955e-12 - 1250 0 -6155.851 0.00031796548 -0.0011954718 1.7087293e-11 9.1605612e-12 - 1260 0 -6155.851 0.00031796548 -0.0011954718 1.7135144e-11 9.0688568e-12 - 1270 0 -6155.851 0.00031796548 -0.0011954718 1.7224919e-11 9.0758512e-12 - 1280 0 -6155.851 0.00031796548 -0.0011954718 1.7203346e-11 9.1016084e-12 - 1290 0 -6155.851 0.00031796548 -0.0011954718 1.7203673e-11 9.2676977e-12 - 1300 0 -6155.851 0.00031796548 -0.0011954718 1.7155246e-11 9.1611163e-12 - 1310 0 -6155.851 0.00031796548 -0.0011954718 1.7048158e-11 9.2623686e-12 - 1320 0 -6155.851 0.00031796548 -0.0011954718 1.7049185e-11 9.2745811e-12 - 1330 0 -6155.851 0.00031796548 -0.0011954718 1.7226918e-11 9.383605e-12 - 1340 0 -6155.851 0.00031796548 -0.0011954718 1.7146114e-11 9.0593089e-12 - 1350 0 -6155.851 0.00031796548 -0.0011954718 1.7130807e-11 9.2582608e-12 - 1360 0 -6155.851 0.00031796548 -0.0011954718 1.7170206e-11 9.4171337e-12 - 1370 0 -6155.851 0.00031796548 -0.0011954718 1.7139155e-11 9.0635277e-12 - 1380 0 -6155.851 0.00031796548 -0.0011954718 1.7048789e-11 9.1849861e-12 - 1390 0 -6155.851 0.00031796548 -0.0011954718 1.7176548e-11 9.2297281e-12 - 1400 0 -6155.851 0.00031796548 -0.0011954718 1.7135373e-11 9.2431618e-12 - 1410 0 -6155.851 0.00031796548 -0.0011954718 1.7186665e-11 9.3181018e-12 - 1420 0 -6155.851 0.00031796548 -0.0011954718 1.7178928e-11 9.4295682e-12 - 1430 0 -6155.851 0.00031796548 -0.0011954718 1.7148834e-11 9.4859676e-12 - 1440 0 -6155.851 0.00031796548 -0.0011954718 1.715662e-11 9.3871577e-12 - 1450 0 -6155.851 0.00031796548 -0.0011954718 1.7190711e-11 9.3713926e-12 - 1460 0 -6155.851 0.00031796548 -0.0011954718 1.7210958e-11 9.5933261e-12 - 1470 0 -6155.851 0.00031796548 -0.0011954718 1.7199183e-11 9.4561026e-12 - 1480 0 -6155.851 0.00031796548 -0.0011954718 1.7054681e-11 9.3104413e-12 - 1490 0 -6155.851 0.00031796548 -0.0011954718 1.722188e-11 9.3294261e-12 - 1500 0 -6155.851 0.00031796548 -0.0011954718 1.7142694e-11 9.3715036e-12 -Loop time of 42.3047 on 4 procs for 500 steps with 846 atoms - -Minimization stats: - Stopping criterion = max force evaluations - Energy initial, next-to-last, final = - -6155.8510078 -6155.8510078 -6155.8510078 - Force two-norm initial, final = 6.71492e-12 6.81183e-12 - Force max component initial, final = 6.69757e-13 8.93204e-13 - Final line search alpha, max atom move = 1 8.93204e-13 - Iterations, force evaluations = 500 1000 - -Pair time (%) = 7.34088 (17.3524) -Neigh time (%) = 0 (0) -Comm time (%) = 0.570727 (1.34908) -Outpt time (%) = 0.00494117 (0.0116799) -Other time (%) = 34.3882 (81.2869) - -Nlocal: 211.5 ave 216 max 198 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Nghost: 195.75 ave 261 max 126 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 48199.5 ave 53136 max 41085 min -Histogram: 1 0 0 1 0 0 0 0 0 2 - -Total # of neighbors = 192798 -Ave neighs/atom = 227.894 -Neighbor list builds = 0 -Dangerous builds = 0 - #min_style sd - #min_modify line backtrack - #minimize 0 0 1000 1000 - fix_modify AtC output now - - # u = F L^3 / 3 EI --> EI = F L^3 / 3 u - variable Q equal c_Q - variable ux equal ${dx} - variable ux equal 0.0003179654813720844686 - variable uz equal ${dz} - variable uz equal -0.0011954718283959664404 - variable Fx equal f_FIX[1] - variable Fz equal f_FIX[3] - variable EI equal ${Fx}*${Lfree}*${Lfree}*${Lfree}/3./${ux} - variable EI equal 1.714269351471564562e-11*${Lfree}*${Lfree}*${Lfree}/3./${ux} - variable EI equal 1.714269351471564562e-11*90*${Lfree}*${Lfree}/3./${ux} - variable EI equal 1.714269351471564562e-11*90*90*${Lfree}/3./${ux} - variable EI equal 1.714269351471564562e-11*90*90*90/3./${ux} - variable EI equal 1.714269351471564562e-11*90*90*90/3./0.0003179654813720844686 - variable EI equal ${EI}*${eV2J}*${A2m} - variable EI equal 0.013101027526950992722*${eV2J}*${A2m} - variable EI equal 0.013101027526950992722*1.6021764600000000642e-19*${A2m} - variable EI equal 0.013101027526950992722*1.6021764600000000642e-19*1.0000000000000000364e-10 - print ">> V $b $a F ${Fx} ${Fz} u ${ux} ${uz} Q $Q EI ${EI}" ->> V -1.956829856057104778e-06 0 F 1.714269351471564562e-11 9.3715035731634088734e-12 u 0.0003179654813720844686 -0.0011954718283959664404 Q 0 EI 2.0990157905492896479e-31 - - next i -jump SELF loop_i diff --git a/examples/PACKAGES/atc/elastic/in.bar1d b/examples/PACKAGES/atc/elastic/in.bar1d deleted file mode 100644 index d1eb454b03b..00000000000 --- a/examples/PACKAGES/atc/elastic/in.bar1d +++ /dev/null @@ -1,91 +0,0 @@ -# needs description -#AtC Thermal Coupling -echo both - -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.405 origin 0.25 0.25 0.25 - -# create atoms -region simRegion block -12 12 -3 3 -3 3 -region atomRegion block -9 9 -3 3 -3 3 -region mdRegion block -8 8 -3 3 -3 3 -boundary f p p -create_box 1 simRegion -create_atoms 1 region mdRegion -mass 1 39.95 - -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -region leftghost block -8 -6 -3 3 -3 3 -region rightghost block 6 8 -3 3 -3 3 -group internal region mdInternal -group Lghost region leftghost -group Rghost region rightghost -group ghosts union Lghost Rghost - -# velocities have Vcm = 0 -#velocity internal create 40. 87287 mom yes loop geom - -pair_style lj/cut 13.5 -#pair_coeff 1 1 0.010323166 3.405 13.5 -pair_coeff 1 1 .238 3.405 13.5 - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# define layer -# ID group atc PhysicsType ParameterFile -fix AtC internal atc elastic Ar_elastic.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC initial displacement y all 0.0 -fix_modify AtC initial displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC initial velocity y all 0.0 -fix_modify AtC initial velocity z all 0.0 - -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF -fix_modify AtC fix velocity x rbc 0.00000004 -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix velocity x lbc 0. - -# specify atom types -#fix_modify AtC boundary Lghost -#fix_modify AtC boundary Rghost -fix_modify AtC boundary ghosts - -#fix_modify AtC output follow_ex.fe 50 -fix_modify AtC internal_quadrature off -fix_modify AtC control localized_lambda on -fix_modify AtC control momentum glc_velocity -fix_modify AtC filter type exponential -fix_modify AtC filter scale 1000.0 -fix_modify AtC filter on - -# run to extension -#fix_modify AtC output bar1dFE 50 text -timestep 5 -thermo 100 -run 1000 - -# change nodes to fixed -fix_modify AtC fix velocity x rbc 0. -fix_modify AtC fix displacement x rbc 0.0002 - -fix_modify AtC output bar1dFE 500 text - -# run to equilibrium -timestep 5 -thermo 100 -run 10000 diff --git a/examples/PACKAGES/atc/elastic/in.bar1d_damped b/examples/PACKAGES/atc/elastic/in.bar1d_damped deleted file mode 100644 index 740e71ffcf9..00000000000 --- a/examples/PACKAGES/atc/elastic/in.bar1d_damped +++ /dev/null @@ -1,116 +0,0 @@ -# needs description -echo both - -units metal -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.405 origin 0.25 0.25 0.25 - -# create atoms -region simRegion block -12 12 -3 3 -3 3 -region atomRegion block -9 9 -3 3 -3 3 -region mdRegion block -8 8 -3 3 -3 3 -boundary f p p -create_box 2 simRegion -create_atoms 1 region mdRegion -mass * 39.95 - -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -region leftghost block -8 -6 -3 3 -3 3 -region rightghost block 6 8 -3 3 -3 3 -group internal region mdInternal -group Lghost region leftghost -group Rghost region rightghost -group ghosts union Lghost Rghost - -# velocities have Vcm = 0 -#velocity internal create 40. 87287 mom yes loop geom - -pair_style lj/cut 13.5 -#pair_coeff * * .238 3.405 13.5 -pair_coeff * * 0.010323166 3.405 13.5 - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# define layer -# ID group atc PhysicsType ParameterFile -fix AtC internal atc elastic Ar_damped.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC initial displacement y all 0.0 -fix_modify AtC initial displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC initial velocity y all 0.0 -fix_modify AtC initial velocity z all 0.0 - - -variable v equal 0.00000004e3 -variable n equal 1000 -variable dt equal 0.005 -variable u equal $v*$n*${dt} - -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF -fix_modify AtC fix velocity x rbc $v -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix velocity x lbc 0. - -# specify atom types -fix_modify AtC boundary ghosts - -#fix_modify AtC output follow_ex.fe 50 -fix_modify AtC internal_quadrature off -fix_modify AtC control localized_lambda on -fix_modify AtC control momentum glc_velocity -#fix_modify AtC filter type exponential -#fix_modify AtC filter scale 1.0 -#fix_modify AtC filter on - -# run to extension -timestep 0.005 -thermo 100 -thermo_style custom step cpu ke pe -run 0 -variable pe0 equal pe -variable pe equal pe-${pe0} -thermo_style custom step cpu ke pe v_pe f_AtC[1] f_AtC[2] f_AtC[4] f_AtC[5] - -run $n - -fix_modify AtC output bar1d_dampedFE 500 text -dump CONFIG all custom 500 bar1d_damped.dmp id type x y z vx vy vz - -# change nodes to fixed -fix_modify AtC fix velocity x rbc 0. -fix_modify AtC fix displacement x rbc $u - -# run to equilibrium -thermo 100 -log bar1d_damped.log -run 2000 -fix_modify AtC material all cubic # M damping -run 2000 -fix_modify AtC material all damped # K damping -run 2000 -# ATC: CB stiffness: 7.56717 Einstein freq: 0.355649 from Ar_CauchyBorn.mat -# real to metal 1 kcal/mol = 0.04336 eV -variable kCal2eV equal 0.04336 -variable fconv equal 1./0.000103643 # NOTE old routine was doing calculations in lammps units, not atc units, so this conversion is necessary for bmark to pass -#variable k equal 1.e-3 # 7.56717*${kCal2eV} NOTE <<< -#variable k equal 0.75*0.355649e3*${kCal2eV} -variable k equal 0.5*39.95*${fconv} # NOTE it was set to above, should have been 2 above, but there was a bug so this value is here for bmark -#variable g equal 0.75*0.355649e3*${kCal2eV} -variable g equal 1.e-3*${fconv} # NOTE it should be above, but there was a bug so this value is here for bmark -variable m equal 2. #0.5*39.95 -fix_modify AtC boundary_dynamics damped_harmonic $k $g $m -run 2000 diff --git a/examples/PACKAGES/atc/elastic/in.bar1d_flux b/examples/PACKAGES/atc/elastic/in.bar1d_flux deleted file mode 100644 index 2e6e1925d74..00000000000 --- a/examples/PACKAGES/atc/elastic/in.bar1d_flux +++ /dev/null @@ -1,98 +0,0 @@ -# needs description -#AtC Thermal Coupling -echo both - -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.2582305 origin 0.25 0.25 0.25 - -# create atoms -region simRegion block -12 12 -3 3 -3 3 -region atomRegion block -9 9 -3 3 -3 3 -region mdRegion block -8 8 -3 3 -3 3 -boundary f p p -create_box 1 simRegion -create_atoms 1 region mdRegion -mass 1 39.95 - -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -region leftghost block -8 -6 -3 3 -3 3 -region rightghost block 6 8 -3 3 -3 3 -group internal region mdInternal -group Lghost region leftghost -group Rghost region rightghost -group ghosts union Lghost Rghost - -# velocities have Vcm = 0 -#velocity internal create 40. 87287 mom yes loop geom - -pair_style lj/cut 13. -#pair_coeff 1 1 0.010323166 3.405 13. -pair_coeff 1 1 .2381 3.405 13. - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# define layer -# ID group atc PhysicsType ParameterFile -fix AtC internal atc elastic Ar_elastic.mat -#fix_modify AtC boundary Lghost -#fix_modify AtC boundary Rghost -fix_modify AtC boundary ghosts - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p -fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC initial displacement y all 0.0 -fix_modify AtC initial displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC initial velocity y all 0.0 -fix_modify AtC initial velocity z all 0.0 - -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF -fix_modify AtC fix velocity x rbc 0.00000004 -#fix_modify AtC fix velocity x rbc 0. -#fix_modify AtC fix displacement x rbc 0. -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix velocity x lbc 0. - - -#fix_modify AtC output follow_ex.fe 50 -fix_modify AtC internal_quadrature off -#fix_modify AtC control lumped_lambda_solve on -#fix_modify AtC momentum control glc_velocity -#fix_modify AtC momentum control flux faceset obndy -fix_modify AtC control momentum flux interpolate -#fix_modify AtC filter scale 1000.0 - -# run to extension -compute myTemp internal temp -compute atomStress internal stress/atom NULL -compute avgStress internal reduce sum c_atomStress[1] c_atomStress[2] c_atomStress[3] -variable myPres equal -(c_avgStress[1]+c_avgStress[2]+c_avgStress[3])/(3*vol) -thermo_style custom step c_myTemp v_myPres pe -fix_modify AtC output bar1d_fluxFE 10 text -timestep 5 -thermo 100 -run 1000 - -# change nodes to fixed -fix_modify AtC fix velocity x rbc 0. -fix_modify AtC fix displacement x rbc 0.0002 - -fix_modify AtC output bar1d_fluxFE 500 text - -# run to equilibrium -timestep 5 -thermo 100 -run 10000 diff --git a/examples/PACKAGES/atc/elastic/in.bar1d_frac_step b/examples/PACKAGES/atc/elastic/in.bar1d_frac_step deleted file mode 100644 index 7ce6b2a1d79..00000000000 --- a/examples/PACKAGES/atc/elastic/in.bar1d_frac_step +++ /dev/null @@ -1,99 +0,0 @@ -# needs description -#AtC Elastic Coupling -echo both - -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.2582305 origin 0.25 0.25 0.25 - -# create atoms -region simRegion block -12 12 -3 3 -3 3 -region atomRegion block -8 8 -3 3 -3 3 -region mdRegion block -6 6 -3 3 -3 3 -boundary f p p -create_box 1 simRegion -create_atoms 1 region atomRegion -mass 1 39.95 - -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -region leftghost block -8 -6 -3 3 -3 3 -region rightghost block 6 8 -3 3 -3 3 -group internal region mdInternal -group Lghost region leftghost -group Rghost region rightghost -group ghosts union Lghost Rghost - -pair_style lj/cut 13. -#pair_coeff 1 1 0.010323166 3.405 13.5 -pair_coeff 1 1 .2381 3.405 13. - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# define layer -# ID group atc PhysicsType ParameterFile -fix AtC internal atc elastic Ar_elastic.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC initial displacement y all 0.0 -fix_modify AtC initial displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC initial velocity y all 0.0 -fix_modify AtC initial velocity z all 0.0 -fix_modify AtC time_integration fractional_step -fix_modify AtC internal_atom_integrate off -fix iNVE internal nve - -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF -fix_modify AtC fix velocity x rbc 0.00000004 -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix velocity x lbc 0. - -# specify atom types -#fix_modify AtC boundary Lghost -#fix_modify AtC boundary Rghost -fix_modify AtC boundary ghosts - -fix_modify AtC internal_quadrature off -fix_modify AtC control localized_lambda on -fix_modify AtC control momentum flux interpolate -#fix_modify AtC control momentum hoover # tested in this mode -#fix_modify AtC filter type exponential -#fix_modify AtC filter scale 1000.0 -#fix_modify AtC filter on - -# run to extension -#fix_modify AtC output bar1d_frac_step_initFE 50 text binary -#dump D1 all atom 50 bar1d_frac_step_init.dmp -timestep 5 -thermo 100 -run 1000 - -# reset time -fix_modify AtC reset_time 0. -reset_timestep 0 - -# change nodes to fixed -fix_modify AtC fix velocity x rbc 0. -fix_modify AtC fix displacement x rbc 0.0002 - -fix_modify AtC output bar1d_frac_stepFE 500 text #binary -#fix_modify AtC output index step -#undump D1 -#dump D1 all atom 500 bar1d_frac_step.dmp - -# run to equilibrium -timestep 5 -thermo 100 -run 5000 diff --git a/examples/PACKAGES/atc/elastic/in.bar1d_ghost_flux b/examples/PACKAGES/atc/elastic/in.bar1d_ghost_flux deleted file mode 100644 index 963ccd129ba..00000000000 --- a/examples/PACKAGES/atc/elastic/in.bar1d_ghost_flux +++ /dev/null @@ -1,101 +0,0 @@ -# Computes elastic waves propagating in and out of a finite temperature region -#AtC ThermoElastic Coupling -echo both - -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.2582305 origin 0.25 0.25 0.25 - -region simRegion block -12 12 -3 3 -3 3 -region mdRegion block -8 8 -3 3 -3 3 -boundary f p p -create_box 1 simRegion -create_atoms 1 region mdRegion -mass 1 39.95 - -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -region leftghost block -8 -6 -3 3 -3 3 -region rightghost block 6 8 -3 3 -3 3 -group internal region mdInternal -group Lghost region leftghost -group Rghost region rightghost -group ghosts union Lghost Rghost - -# velocities have Vcm = 0, NOTE next for lines commented out for restart -pair_style lj/cut 13. -#pair_coeff 1 1 0.010323166 3.405 13. -pair_coeff 1 1 .2381 3.405 13. - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# define layer -# ID group atc PhysicsType ParameterFile -fix AtC internal atc elastic Ar_elastic.mat -fix_modify AtC boundary ghosts - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p -fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward -fix_modify AtC internal_quadrature off -fix_modify AtC internal_atom_integrate off -fix iNVE internal nve - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC fix displacement y all 0.0 -fix_modify AtC fix displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC fix velocity y all 0.0 -fix_modify AtC fix velocity z all 0.0 - -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF -#fix_modify AtC fix velocity x rbc 0. -#fix_modify AtC fix displacement x rbc 0. -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix velocity x lbc 0. - -# turn on multiscale -fix_modify AtC control momentum ghost_flux - -# new boundary conditions -fix_modify AtC fix velocity x rbc 0.00000004 - - -#fix_modify AtC output follow_ex.fe 50 -#fix_modify AtC localized_lambda on -#fix_modify AtC momentum control glc_velocity -#fix_modify AtC momentum control flux faceset obndy -#fix_modify AtC control momentum flux -#fix_modify AtC control momentum ghost_flux -#fix_modify AtC filter scale 1000.0 - -# run to extension -compute myTemp internal temp -compute atomStress internal stress/atom NULL -compute avgStress internal reduce sum c_atomStress[1] c_atomStress[2] c_atomStress[3] -variable myPres equal -(c_avgStress[1]+c_avgStress[2]+c_avgStress[3])/(3*vol) -thermo_style custom step c_myTemp v_myPres pe -fix_modify AtC output bar1d_ghost_fluxFE 500 text -#dump D1 all atom 100 bar1d_ghost_flux.dmp -timestep 5 -thermo 100 -run 1000 - -# change nodes to fixed -fix_modify AtC unfix velocity x rbc -#fix_modify AtC fix displacement x rbc 0.0002 - -#fix_modify AtC output bar1d_fluxFE 500 text binary - -# run to equilibrium -timestep 5 -thermo 100 -run 3000 diff --git a/examples/PACKAGES/atc/elastic/in.bar1d_thermo_elastic b/examples/PACKAGES/atc/elastic/in.bar1d_thermo_elastic deleted file mode 100644 index 5bf9a4a26b8..00000000000 --- a/examples/PACKAGES/atc/elastic/in.bar1d_thermo_elastic +++ /dev/null @@ -1,139 +0,0 @@ -# Computes elastic waves propagating in and out of a finite temperature region -#AtC ThermoElastic Coupling -echo both - -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.2582305 origin 0.25 0.25 0.25 - -# NOTE following 3 lines added for restart -boundary f p p -pair_style lj/cut 13. -read_data temp.init -region simRegion block -12 12 -3 3 -3 3 -# create atoms, NOTE commented out for restart -#region mdRegion block -8 8 -3 3 -3 3 -#boundary f p p -#region mdBox block -9 9 -3 3 -3 3 -#create_box 1 mdBox -#create_atoms 1 region mdRegion -#mass 1 39.95 - -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -region leftghost block -8 -6 -3 3 -3 3 -region rightghost block 6 8 -3 3 -3 3 -group internal region mdInternal -group Lghost region leftghost -group Rghost region rightghost -group ghosts union Lghost Rghost - -# velocities have Vcm = 0, NOTE next for lines commented out for restart -#velocity internal create 40. 87287 mom yes loop geom -#pair_style lj/cut 13. -##pair_coeff 1 1 0.010323166 3.405 13. -#pair_coeff 1 1 .2381 3.405 13. - -neighbor 5. bin -neigh_modify every 10 delay 0 check no -#write_restart tinit.dat - -# zero initial momentum -fix AtC internal atc elastic Ar_thermo_elastic.mat -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p -fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward -fix_modify AtC internal_quadrature off -fix_modify AtC fix displacement x all 0. -fix_modify AtC fix displacement y all 0. -fix_modify AtC fix displacement z all 0. -fix_modify AtC fix velocity x all 0. -fix_modify AtC fix velocity y all 0. -fix_modify AtC fix velocity z all 0. -fix_modify AtC control momentum glc_velocity -#fix_modify AtC output bar1d_thermo_elastic_initializeFE 1 text #binary -timestep 0 -thermo 1 -run 1 -unfix AtC - -# define layer -# ID group atc PhysicsType ParameterFile -fix AtC internal atc thermo_elastic Ar_thermo_elastic.mat -fix_modify AtC boundary ghosts - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p -fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward -fix_modify AtC internal_quadrature off - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC fix displacement y all 0.0 -fix_modify AtC fix displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC fix velocity y all 0.0 -fix_modify AtC fix velocity z all 0.0 -fix_modify AtC fix temperature all 20. - -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF -#fix_modify AtC fix velocity x rbc 0. -#fix_modify AtC fix displacement x rbc 0. -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix velocity x lbc 0. - -# rescale thermostat for initial atomic temperatures -fix_modify AtC control thermal rescale 10 -fix_modify AtC control momentum ghost_flux -fix_modify AtC output bar1d_thermo_elasticFE 100 text #binary -timestep 5 -thermo 100 -run 1000 - -# free all nodes -#fix_modify AtC unfix displacement x all -#fix_modify AtC unfix velocity x all -fix_modify AtC unfix temperature all - -# new boundary conditions -fix_modify AtC fix velocity x rbc 0.00000004 -fix_modify AtC fix temperature lbc 20. - - -#fix_modify AtC output follow_ex.fe 50 -#fix_modify AtC localized_lambda on -#fix_modify AtC momentum control glc_velocity -#fix_modify AtC momentum control flux faceset obndy -#fix_modify AtC control momentum flux -#fix_modify AtC control momentum ghost_flux -fix_modify AtC control thermal flux -#fix_modify AtC filter scale 1000.0 - -# run to extension -compute myTemp internal temp -compute atomStress internal stress/atom NULL -compute avgStress internal reduce sum c_atomStress[1] c_atomStress[2] c_atomStress[3] -variable myPres equal -(c_avgStress[1]+c_avgStress[2]+c_avgStress[3])/(3*vol) -thermo_style custom step c_myTemp v_myPres pe -fix_modify AtC output bar1d_thermo_elasticFE 500 text -#dump D1 all custom 100 bar1d_thermo_elastic.dmp id type x y z vx vy vz -timestep 5 -thermo 100 -run 1000 - -# change nodes to fixed -fix_modify AtC unfix velocity x rbc 0. -#fix_modify AtC fix displacement x rbc 0.0002 - -#fix_modify AtC output bar1d_fluxFE 500 text binary - -# run to equilibrium -timestep 5 -thermo 100 -run 3000 diff --git a/examples/PACKAGES/atc/elastic/in.eam_energy b/examples/PACKAGES/atc/elastic/in.eam_energy deleted file mode 100644 index 20cc51a38ff..00000000000 --- a/examples/PACKAGES/atc/elastic/in.eam_energy +++ /dev/null @@ -1,80 +0,0 @@ -echo both -units metal -atom_style atomic -atom_modify map hash -boundary p p p - -variable l equal 3 -variable l2 equal 0.5*$l -variable L equal 10 -variable L2 equal 0.5*$L -variable h equal $L - -lattice fcc 4.08 origin 0.25 0.25 0.25 -region BOX block -${l2} ${l2} -${L2} ${L2} -${l2} ${l2} -create_box 1 BOX -create_atoms 1 region BOX - -pair_style eam -pair_coeff * * Au_u3.eam -mass * 196.97 - - -### NOTE change to CB -linear -fix PP all atc field Au_elastic.mat -fix_modify PP mesh create 1 $h 1 BOX p f p -fix_modify PP fields add displacement velocity potential_energy cauchy_born_energy # kinetic_energy -fix_modify PP gradients add displacement -fix_modify PP set reference_potential_energy -fix_modify PP output counter step -fix_modify PP output eam_energyPP 1 text - -fix ATC all atc elastic Au_elastic.mat -fix_modify ATC mesh create 1 $h 1 BOX p f p -fix_modify ATC internal_quadrature off -fix_modify ATC control momentum none -#fix_modify ATC consistent_fe_initialization on -fix_modify ATC output counter step -fix_modify ATC output eam_energyFE 1 text binary -fix_modify ATC material all Au_cubic - - -dump CONFIG all custom 1 eam_energy.dmp id type x y z -thermo 1 - -timestep 0 # 1.e-20 # 0 - -variable e0 equal pe -variable L0 equal ly -run 0 -variable pe equal pe-${e0} -variable dL equal ly-${L0} -variable strain equal v_dL/${L0} - -variable x equal y[1] -variable x2 equal y[2] -variable v equal vy[1] -thermo_style custom step etotal v_pe ke f_ATC[1] f_ATC[2] v_x v_v v_x2 ly v_dL v_strain -thermo_modify format 2 %15.8g - -############################################################################### -log eam_energy.log -run 1 -velocity all set 0 0.1 0 units box -fix_modify ATC fix velocity y all 0.1 -run 1 -velocity all set 0 0.2 0 units box -fix_modify ATC fix velocity y all 0.2 -run 1 -velocity all set 0 0.3 0 units box -fix_modify ATC fix velocity y all 0.3 -run 1 -change_box all y scale 1.01 remap -fix_modify ATC fix displacement y all linear 0 0 0 0 0.01 0 0 -run 1 -change_box all y scale 1.01 remap -fix_modify ATC fix displacement y all linear 0 0 0 0 0.0201 0 0 -run 1 -change_box all y scale 1.01 remap -fix_modify ATC fix displacement y all linear 0 0 0 0 0.030301 0 0 -run 1 diff --git a/examples/PACKAGES/atc/elastic/in.electron_density b/examples/PACKAGES/atc/elastic/in.electron_density deleted file mode 100644 index 446e50397d2..00000000000 --- a/examples/PACKAGES/atc/elastic/in.electron_density +++ /dev/null @@ -1,74 +0,0 @@ -# needs description -echo both -units metal -# PARAMETERS----------------------------- -variable s equal 1 -variable L equal 10 -variable e equal 4 -variable E equal 0.0001 -variable V equal $E*$L -# END ----------------------------------- - -atom_style atomic -lattice diamond 1.0 -boundary f p p -region box block -$L $L 0 1 0 1 -create_box 1 box -group box region box -atom_modify sort 0 1 -timestep 0.0 -mass * 12.01 - -# coupling -### NOTE ATC: material cnt does not provide all interfaces for charge_density physics and will be treated as null -fix AtC box atc electrostatic-equilibrium CNT.mat -fix_modify AtC internal_quadrature off -#fix_modify AtC atom_weight constant internal 1.0 NOTE penultimate is a group -fix_modify AtC atom_weight constant box 1.0 -fix_modify AtC omit atomic_charge -fix_modify AtC mesh create $e 1 1 box f p p -#fix_modify AtC control momentum flux -fix_modify AtC mesh create_elementset all -INF INF -INF INF -INF INF - -# bcs/ics conditions -fix_modify AtC fix displacement x all 0.0 -fix_modify AtC fix displacement y all 0.0 -fix_modify AtC fix displacement z all 0.0 -fix_modify AtC fix velocity x all 0.0 -fix_modify AtC fix velocity y all 0.0 -fix_modify AtC fix velocity z all 0.0 - -fix_modify AtC mesh create_nodeset lbc -10 -10 INF INF INF INF -fix_modify AtC mesh create_nodeset rbc 10 10 INF INF INF INF -fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 $V -fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 $V - -# run -thermo_style custom step cpu etotal ke -thermo $s -fix_modify AtC output electron_densityFE $s text -fix_modify AtC output index step -log electron_density.log - -# run default material -print "default material - table linear" -run $s - -# run CNT1 material -print "CNT1 material - analytical linear" -fix_modify AtC material all CNT1 -run $s - -# run CNT2 material -print "CNT2 material - analytical exponetial" -fix_modify AtC material all CNT2 -run $s - -# run CNT material -print "CNT material - table DOS" -fix_modify AtC material all CNT -#variable E equal 10*$E -#fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 $V -#fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 $V -run $s - diff --git a/examples/PACKAGES/atc/elastic/in.no_atoms b/examples/PACKAGES/atc/elastic/in.no_atoms deleted file mode 100644 index 6e5a7b93c4b..00000000000 --- a/examples/PACKAGES/atc/elastic/in.no_atoms +++ /dev/null @@ -1,42 +0,0 @@ -# needs description -#AtC thermal Coupling -# DESCRIPTION: no atoms, FE region with full periodic boundary conditions. -units real -atom_style atomic -# create domain -lattice fcc 5.25623 origin 0.25 0.25 0.25 -region feRegion block 0 100 0 10 0 10 -boundary f p p -create_box 1 feRegion -atom_modify sort 0 1 -mass 1 39.95 # need to keep this -# ID group atc PhysicsType ParameterFile -fix AtC all atc elastic Ar_elastic.mat -# ID part keywords nx ny nz region -fix_modify AtC mesh create 25 1 1 feRegion f p p -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC initial displacement y all 0.0 -fix_modify AtC initial displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC initial velocity y all 0.0 -fix_modify AtC initial velocity z all 0.0 -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -1 1 -1 11 -1 11 -fix_modify AtC mesh create_nodeset rbc1 83 85 -1 11 -1 11 -fix_modify AtC mesh create_nodeset rbc2 88 89 -1 11 -1 11 -fix_modify AtC mesh create_nodeset rbc3 92 93 -1 11 -1 11 -fix_modify AtC mesh create_nodeset rbc4 95 97 -1 11 -1 11 -fix_modify AtC mesh create_nodeset rbc5 99 101 -1 11 -1 11 -fix_modify AtC fix displacement x lbc 0.0 -fix_modify AtC initial displacement x rbc1 0.00004 -fix_modify AtC initial displacement x rbc2 0.00014 -fix_modify AtC initial displacement x rbc3 0.00026 -fix_modify AtC initial displacement x rbc4 0.00036 -fix_modify AtC initial displacement x rbc5 0.0004 -thermo_style custom step cpu -fix_modify AtC output no_atomsFE 500 text -timestep 20 -thermo 100 -run 3000 diff --git a/examples/PACKAGES/atc/elastic/in.no_atoms_cb b/examples/PACKAGES/atc/elastic/in.no_atoms_cb deleted file mode 100644 index 4059916f42f..00000000000 --- a/examples/PACKAGES/atc/elastic/in.no_atoms_cb +++ /dev/null @@ -1,43 +0,0 @@ -# needs description -#AtC thermal Coupling -# DESCRIPTION: no atoms, FE region with full periodic boundary conditions. -units real -atom_style atomic -# create domain -lattice fcc 5.25623 origin 0.25 0.25 0.25 -region feRegion block 0 100 0 10 0 10 -boundary f p p -create_box 1 feRegion -atom_modify sort 0 1 -mass 1 39.95 # need to keep this -# ID group atc PhysicsType ParameterFile -fix AtC all atc elastic Ar_CauchyBorn.mat -# ID part keywords nx ny nz region -fix_modify AtC mesh create 25 1 1 feRegion f p p -fix_modify AtC mesh quadrature face -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC initial displacement y all 0.0 -fix_modify AtC initial displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC initial velocity y all 0.0 -fix_modify AtC initial velocity z all 0.0 -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -1 1 -1 11 -1 11 -fix_modify AtC mesh create_nodeset rbc1 83 85 -1 11 -1 11 -fix_modify AtC mesh create_nodeset rbc2 88 89 -1 11 -1 11 -fix_modify AtC mesh create_nodeset rbc3 92 93 -1 11 -1 11 -fix_modify AtC mesh create_nodeset rbc4 95 97 -1 11 -1 11 -fix_modify AtC mesh create_nodeset rbc5 99 101 -1 11 -1 11 -fix_modify AtC fix displacement x lbc 0.0 -fix_modify AtC initial displacement x rbc1 0.0004 -fix_modify AtC initial displacement x rbc2 0.0014 -fix_modify AtC initial displacement x rbc3 0.0026 -fix_modify AtC initial displacement x rbc4 0.0036 -fix_modify AtC initial displacement x rbc5 0.004 -thermo_style custom step cpu -fix_modify AtC output no_atoms_cbFE 500 text -timestep 20 -thermo 100 -run 3000 diff --git a/examples/PACKAGES/atc/elastic/in.no_atoms_cb_linear b/examples/PACKAGES/atc/elastic/in.no_atoms_cb_linear deleted file mode 100644 index e7bc47182e2..00000000000 --- a/examples/PACKAGES/atc/elastic/in.no_atoms_cb_linear +++ /dev/null @@ -1,42 +0,0 @@ -# needs description -#AtC thermal Coupling -# DESCRIPTION: no atoms, FE region with full periodic boundary conditions. -units real -atom_style atomic -# create domain -lattice fcc 5.25623 origin 0.25 0.25 0.25 -region feRegion block 0 100 0 10 0 10 -boundary f p p -create_box 1 feRegion -atom_modify sort 0 1 -mass 1 39.95 # need to keep this -# ID group atc PhysicsType ParameterFile -fix AtC all atc elastic Ar_CauchyBornLinear.mat -# ID part keywords nx ny nz region -fix_modify AtC mesh create 25 1 1 feRegion f p p -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC initial displacement y all 0.0 -fix_modify AtC initial displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC initial velocity y all 0.0 -fix_modify AtC initial velocity z all 0.0 -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -1 1 -1 11 -1 11 -fix_modify AtC mesh create_nodeset rbc1 83 85 -1 11 -1 11 -fix_modify AtC mesh create_nodeset rbc2 88 89 -1 11 -1 11 -fix_modify AtC mesh create_nodeset rbc3 92 93 -1 11 -1 11 -fix_modify AtC mesh create_nodeset rbc4 95 97 -1 11 -1 11 -fix_modify AtC mesh create_nodeset rbc5 99 101 -1 11 -1 11 -fix_modify AtC fix displacement x lbc 0.0 -fix_modify AtC initial displacement x rbc1 0.00004 -fix_modify AtC initial displacement x rbc2 0.00014 -fix_modify AtC initial displacement x rbc3 0.00026 -fix_modify AtC initial displacement x rbc4 0.00036 -fix_modify AtC initial displacement x rbc5 0.0004 -thermo_style custom step cpu -fix_modify AtC output no_atoms_cb_linearFE 500 text -timestep 20 -thermo 100 -run 3000 diff --git a/examples/PACKAGES/atc/elastic/no_atoms.screen b/examples/PACKAGES/atc/elastic/no_atoms.screen deleted file mode 100644 index e0cca69557b..00000000000 --- a/examples/PACKAGES/atc/elastic/no_atoms.screen +++ /dev/null @@ -1,75 +0,0 @@ -LAMMPS (30 Aug 2013) -Lattice spacing in x,y,z = 5.25623 5.25623 5.25623 -Created orthogonal box = (0 0 0) to (525.623 52.5623 52.5623) - 4 by 1 by 1 MPI processor grid -ATC: constructing elastic coupling with parameter file Ar_elastic.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: computed mass density : 1.10041 - ATC: computed mass density : 1.10041 - ATC: computed mass density : 1.10041 - ATC: 3 materials defined from Ar_elastic.mat - ATC: created uniform mesh with 104 nodes, 26 unique nodes, and 25 elements - ATC: created nodeset lbc with 1 nodes - ATC: created nodeset rbc1 with 1 nodes - ATC: created nodeset rbc2 with 1 nodes - ATC: created nodeset rbc3 with 1 nodes - ATC: created nodeset rbc4 with 1 nodes - ATC: created nodeset rbc5 with 1 nodes - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -Setting up run ... -Memory usage per processor = 0.432442 Mbytes -Step CPU - 0 0 - 100 0.19895816 - 200 0.39690518 - 300 0.59966016 - 400 0.79719806 - 500 0.99500918 - 600 1.1951361 - 700 1.392441 - 800 1.5892971 - 900 1.7858911 - 1000 1.983098 - 1100 2.1807022 - 1200 2.3763082 - 1300 2.5719662 - 1400 2.767863 - 1500 2.9645941 - 1600 3.1623161 - 1700 3.35957 - 1800 3.5561981 - 1900 3.7524052 - 2000 3.949162 - 2100 4.149606 - 2200 4.3495071 - 2300 4.5463362 - 2400 4.7423701 - 2500 4.9394121 - 2600 5.1374671 - 2700 5.3339801 - 2800 5.5302792 - 2900 5.7268682 - 3000 5.92349 -Loop time of 5.9235 on 4 procs for 3000 steps with 0 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00201827 (0.0340723) -Outpt time (%) = 0.00374776 (0.0632693) -Other time (%) = 5.91774 (99.9027) - -Nlocal: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/elastic/no_atoms_cb.screen b/examples/PACKAGES/atc/elastic/no_atoms_cb.screen deleted file mode 100644 index 18b302342cf..00000000000 --- a/examples/PACKAGES/atc/elastic/no_atoms_cb.screen +++ /dev/null @@ -1,78 +0,0 @@ -LAMMPS (30 Aug 2013) -Lattice spacing in x,y,z = 5.25623 5.25623 5.25623 -Created orthogonal box = (0 0 0) to (525.623 52.5623 52.5623) - 4 by 1 by 1 MPI processor grid -ATC: constructing elastic coupling with parameter file Ar_CauchyBorn.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: computed mass density : 1.10041 - ATC: 1 materials defined from Ar_CauchyBorn.mat - ATC: created uniform mesh with 104 nodes, 26 unique nodes, and 25 elements -using face quad! -using face quad! -using face quad! -using face quad! - ATC: created nodeset lbc with 1 nodes - ATC: created nodeset rbc1 with 1 nodes - ATC: created nodeset rbc2 with 1 nodes - ATC: created nodeset rbc3 with 1 nodes - ATC: created nodeset rbc4 with 1 nodes - ATC: created nodeset rbc5 with 1 nodes - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -Setting up run ... - ATC: CB stiffness: 7.56711 Einstein freq: 0.355647 -Memory usage per processor = 0.432442 Mbytes -Step CPU - 0 0 - 100 2.0067501 - 200 3.9965861 - 300 5.9888282 - 400 7.979907 - 500 9.9707491 - 600 11.952669 - 700 13.921988 - 800 15.890729 - 900 17.859878 - 1000 19.827658 - 1100 21.814768 - 1200 23.800323 - 1300 25.785766 - 1400 27.780792 - 1500 29.757617 - 1600 31.742577 - 1700 33.746762 - 1800 35.766401 - 1900 37.792654 - 2000 39.778364 - 2100 41.769058 - 2200 43.759859 - 2300 45.776736 - 2400 47.769819 - 2500 49.758497 - 2600 51.786159 - 2700 53.77944 - 2800 55.78713 - 2900 57.794446 - 3000 59.785872 -Loop time of 59.7859 on 4 procs for 3000 steps with 0 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00288022 (0.00481755) -Outpt time (%) = 0.00447696 (0.00748833) -Other time (%) = 59.7785 (99.9877) - -Nlocal: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/elastic/no_atoms_cb_linear.screen b/examples/PACKAGES/atc/elastic/no_atoms_cb_linear.screen deleted file mode 100644 index 579e9e6f043..00000000000 --- a/examples/PACKAGES/atc/elastic/no_atoms_cb_linear.screen +++ /dev/null @@ -1,79 +0,0 @@ -LAMMPS (30 Aug 2013) -Lattice spacing in x,y,z = 5.25623 5.25623 5.25623 -Created orthogonal box = (0 0 0) to (525.623 52.5623 52.5623) - 4 by 1 by 1 MPI processor grid -ATC: constructing elastic coupling with parameter file Ar_CauchyBornLinear.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: computed mass density : 1.10041 - ATC: 1 materials defined from Ar_CauchyBornLinear.mat - ATC: created uniform mesh with 104 nodes, 26 unique nodes, and 25 elements - ATC: created nodeset lbc with 1 nodes - ATC: created nodeset rbc1 with 1 nodes - ATC: created nodeset rbc2 with 1 nodes - ATC: created nodeset rbc3 with 1 nodes - ATC: created nodeset rbc4 with 1 nodes - ATC: created nodeset rbc5 with 1 nodes - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -Setting up run ... - ATC: created cubic stress function: - lammps ATC units - c11=0.623221 0.000260756 - c12=0.355572 0.000148771 - c44=0.355572 0.000148771 - ATC: CB stiffness: 7.56711 Einstein freq: 0.355647 -Memory usage per processor = 0.432442 Mbytes -Step CPU - 0 0 - 100 0.19894195 - 200 0.54752588 - 300 0.75445199 - 400 0.94880295 - 500 1.1433959 - 600 1.338244 - 700 1.5324099 - 800 1.726114 - 900 1.919677 - 1000 2.1139181 - 1100 2.3072131 - 1200 2.500865 - 1300 2.6950519 - 1400 2.889164 - 1500 3.083117 - 1600 3.27705 - 1700 3.4697859 - 1800 3.662446 - 1900 3.8553479 - 2000 4.0488789 - 2100 4.24175 - 2200 4.4346449 - 2300 4.6276269 - 2400 4.820528 - 2500 5.0138869 - 2600 5.206893 - 2700 5.400527 - 2800 5.5940149 - 2900 5.7866969 - 3000 5.980119 -Loop time of 5.98014 on 4 procs for 3000 steps with 0 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00203913 (0.0340984) -Outpt time (%) = 0.00380564 (0.0636379) -Other time (%) = 5.9743 (99.9023) - -Nlocal: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/elastic/temp.init b/examples/PACKAGES/atc/elastic/temp.init deleted file mode 100644 index d3b65f6e2b5..00000000000 --- a/examples/PACKAGES/atc/elastic/temp.init +++ /dev/null @@ -1,4631 +0,0 @@ -LAMMPS data file from restart file: timestep = 0, procs = 1 - -2304 atoms - -1 atom types - --4.7324074499999995e+01 4.7324074499999995e+01 xlo xhi --1.5774691499999999e+01 1.5774691499999999e+01 ylo yhi 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2.8591615198501734e-04 -2283 -1.5272278670913396e-03 7.0219229315946277e-04 1.2726182616169227e-03 -2284 -3.6769613385668043e-05 5.0749110778057873e-04 1.1562612127489393e-03 -2285 7.9840336813269592e-04 3.8456796261043921e-04 1.1932754900985227e-03 -2286 1.2297920025111492e-03 8.1484370572362558e-04 -1.3338129088337452e-03 -2287 1.5584870279346321e-03 1.1447628634359437e-03 6.7369840338365821e-04 -2288 -2.3334050061476748e-04 4.6105376892772906e-04 -1.4143248344796722e-03 -2289 1.5249079808032340e-03 5.2429457387134077e-04 1.2612744093331023e-04 -2290 7.8258036351723840e-04 -1.0030814740892094e-03 2.7523510426964362e-04 -2291 -1.2974141210781473e-03 -1.1318197609250763e-03 2.0855939614929935e-04 -2292 -5.8000924910484573e-04 3.8915861414825294e-04 -3.8664088032197482e-04 -2293 -8.4381418194106478e-04 9.7467032278619888e-04 1.5834502609059938e-03 -2294 -1.5134721780238609e-03 -1.1615319784469599e-03 1.5898989405273773e-03 -2295 -1.0768050784698035e-03 -1.9928840738370597e-04 -1.3001379007007232e-03 -2296 2.9518176524701278e-04 -1.1222590193699638e-03 2.7654930934740377e-04 -2297 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -2298 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -2299 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -2300 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -2301 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -2302 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -2303 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -2304 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 diff --git a/examples/PACKAGES/atc/fluids/Ar_elastic.mat b/examples/PACKAGES/atc/fluids/Ar_elastic.mat deleted file mode 100644 index 1be69b61f6d..00000000000 --- a/examples/PACKAGES/atc/fluids/Ar_elastic.mat +++ /dev/null @@ -1,8 +0,0 @@ -material Ar real -stress linear - modulus 0.00025 - possions_ratio 0.25 -end -mass_density basis - 0 1 -end diff --git a/examples/PACKAGES/atc/fluids/Ar_electrostatic.mat b/examples/PACKAGES/atc/fluids/Ar_electrostatic.mat deleted file mode 100644 index 6f9d029d5a8..00000000000 --- a/examples/PACKAGES/atc/fluids/Ar_electrostatic.mat +++ /dev/null @@ -1,8 +0,0 @@ -material Ar real -mass_density constant - density 0.854258 -end -electric_field linear -permittivity -end -end diff --git a/examples/PACKAGES/atc/fluids/Ar_liquid.mat b/examples/PACKAGES/atc/fluids/Ar_liquid.mat deleted file mode 100644 index bd0681950c2..00000000000 --- a/examples/PACKAGES/atc/fluids/Ar_liquid.mat +++ /dev/null @@ -1,8 +0,0 @@ -material Ar real - heat_flux linear - conductivity 0.00000000154 # computed using bar1d_fluids - end - #heat_capacity constant - #capacity 0.00000003422 - #end -end diff --git a/examples/PACKAGES/atc/fluids/Ar_species.mat b/examples/PACKAGES/atc/fluids/Ar_species.mat deleted file mode 100644 index ee0df476a01..00000000000 --- a/examples/PACKAGES/atc/fluids/Ar_species.mat +++ /dev/null @@ -1,5 +0,0 @@ -material Ar real - electric_field linear - permittivity - end -end diff --git a/examples/PACKAGES/atc/fluids/Ar_species_dl.mat b/examples/PACKAGES/atc/fluids/Ar_species_dl.mat deleted file mode 100644 index f8def1277d1..00000000000 --- a/examples/PACKAGES/atc/fluids/Ar_species_dl.mat +++ /dev/null @@ -1,8 +0,0 @@ -material Ar metal - mass_density constant - density 0. - end - electric_field linear - permittivity - end -end diff --git a/examples/PACKAGES/atc/fluids/Ar_thermal.mat b/examples/PACKAGES/atc/fluids/Ar_thermal.mat deleted file mode 100644 index 97e5aff6bb7..00000000000 --- a/examples/PACKAGES/atc/fluids/Ar_thermal.mat +++ /dev/null @@ -1,9 +0,0 @@ -material Ar real - heat_flux linear - #conductivity .00000000168 - conductivity 0. - end - heat_capacity constant - #capacity 0.00000003422 - end -end diff --git a/examples/PACKAGES/atc/fluids/Ar_visc_no_atoms.mat b/examples/PACKAGES/atc/fluids/Ar_visc_no_atoms.mat deleted file mode 100644 index 955f8bb8698..00000000000 --- a/examples/PACKAGES/atc/fluids/Ar_visc_no_atoms.mat +++ /dev/null @@ -1,6 +0,0 @@ -material Ar real -viscous_stress constant - viscosity 1000. -end -mass_density -body_force null diff --git a/examples/PACKAGES/atc/fluids/Ar_viscosity.mat b/examples/PACKAGES/atc/fluids/Ar_viscosity.mat deleted file mode 100644 index 7cdbf2e7157..00000000000 --- a/examples/PACKAGES/atc/fluids/Ar_viscosity.mat +++ /dev/null @@ -1,9 +0,0 @@ -material Ar real -viscous_stress constant - viscosity 1000. -end -mass_density constant - density 0.2756 -end -body_force null -end diff --git a/examples/PACKAGES/atc/fluids/bar1d_fluids.screen b/examples/PACKAGES/atc/fluids/bar1d_fluids.screen deleted file mode 100644 index b3780a93315..00000000000 --- a/examples/PACKAGES/atc/fluids/bar1d_fluids.screen +++ /dev/null @@ -1,263 +0,0 @@ -LAMMPS (30 Aug 2013) -Reading data file ... - orthogonal box = (-37.835 -16.215 -16.215) to (37.835 16.215 16.215) - 4 by 1 by 1 MPI processor grid - 1288 atoms - 1288 velocities -Lattice spacing in x,y,z = 5.405 5.405 5.405 -1000 atoms in group internal -288 atoms in group ghost -Lattice spacing in x,y,z = 5.405 5.405 5.405 -ATC: constructing thermal coupling with parameter file Ar_thermal.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 1 materials defined from Ar_thermal.mat - ATC: created uniform mesh with 28 nodes, 7 unique nodes, and 6 elements - ATC: created nodeset lbc with 1 nodes - ATC: created nodeset rbc with 1 nodes -Setting up run ... -Memory usage per processor = 18.9868 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 0 0 -994.32071 -1292.1036 1073.0916 99.9 100 - 200 0.79 -1039.0541 -1337.1351 1073.0916 100 100 - 400 1.6 -1063.5946 -1361.6756 1073.0916 100 100 - 600 2.4 -1074.9626 -1373.0436 1073.0916 100 100 - 800 3.1 -1081.7626 -1379.8436 1073.0916 100 100 - 1000 3.9 -1078.0299 -1376.1109 1073.0916 100 100 - 1200 4.7 -1084.8934 -1382.9744 1073.0916 100 100 - 1400 5.5 -1082.8007 -1380.8817 1073.0916 100 100 - 1600 6.3 -1091.2229 -1389.3039 1073.0916 100 100 - 1800 7 -1089.9946 -1388.0756 1073.0916 100 100 - 2000 7.8 -1090.382 -1388.463 1073.0916 100 100 -Loop time of 7.8121 on 4 procs for 2000 steps with 1288 atoms - -Pair time (%) = 4.29234 (54.9447) -Neigh time (%) = 1.82193 (23.3219) -Comm time (%) = 0.717004 (9.17812) -Outpt time (%) = 0.00291193 (0.0372746) -Other time (%) = 0.977916 (12.518) - -Nlocal: 322 ave 348 max 291 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Nghost: 3287.5 ave 4022 max 2578 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 59795.5 ave 61368 max 56848 min -Histogram: 1 0 0 0 0 0 0 1 1 1 -FullNghs: 119591 ave 122807 max 113769 min -Histogram: 1 0 0 0 0 0 0 1 1 1 - -Total # of neighbors = 478364 -Ave neighs/atom = 371.401 -Neighbor list builds = 200 -Dangerous builds = 0 - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -Setting up run ... -Memory usage per processor = 25.6115 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 0 0 -1090.382 -1388.463 1073.0916 100 100 - 100 0.43 -1087.5927 -1390.2846 1075.454 101.54684 100.25977 - 200 0.87 -1081.8609 -1380.2432 1075.0766 100.10105 100.30105 - 300 1.3 -1076.5286 -1384.5736 1077.5462 103.3427 100.56974 - 400 1.8 -1078.3503 -1388.7033 1083.8991 104.11699 101.14862 - 500 2.2 -1074.2004 -1390.3057 1091.383 106.04678 101.81783 - 600 2.6 -1072.5105 -1390.2059 1098.5161 106.58021 102.45902 - 700 3.1 -1065.5654 -1373.1988 1105.2316 103.20464 103.06686 - 800 3.5 -1062.4651 -1386.6034 1110.624 108.74168 103.56901 - 900 4 -1054.767 -1378.04 1119.5121 108.45141 104.35038 - 1000 4.4 -1048.6471 -1376.1878 1129.6369 109.88311 105.23054 - 1100 4.8 -1049.0911 -1378.9232 1137.6524 110.65183 105.94222 - 1200 5.3 -1048.3472 -1381.7201 1147.7652 111.83972 106.82141 - 1300 5.7 -1051.0343 -1380.5791 1156.3021 110.55547 107.57474 - 1400 6.2 -1047.5028 -1377.2009 1162.231 110.60686 108.11974 - 1500 6.6 -1049.3227 -1379.9459 1168.2617 110.91724 108.67288 - 1600 7.1 -1044.2411 -1376.4008 1172.3108 111.43272 109.06773 - 1700 7.5 -1041.3107 -1376.9092 1178.0968 112.58635 109.60132 - 1800 8 -1041.7106 -1387.1043 1185.6231 115.87242 110.27393 - 1900 8.4 -1032.7907 -1374.3649 1193.8935 114.59107 111.00596 - 2000 8.9 -1026.8551 -1378.0117 1201.8627 117.80577 111.71394 -Loop time of 8.85518 on 4 procs for 2000 steps with 1288 atoms - -Pair time (%) = 4.25851 (48.0906) -Neigh time (%) = 1.84167 (20.7977) -Comm time (%) = 0.61528 (6.94825) -Outpt time (%) = 0.0105819 (0.119499) -Other time (%) = 2.12913 (24.0439) - -Nlocal: 322 ave 342 max 299 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Nghost: 3298.25 ave 4012 max 2561 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 59867 ave 62381 max 58653 min -Histogram: 2 0 1 0 0 0 0 0 0 1 -FullNghs: 119734 ave 124715 max 117251 min -Histogram: 1 1 1 0 0 0 0 0 0 1 - -Total # of neighbors = 478936 -Ave neighs/atom = 371.845 -Neighbor list builds = 200 -Dangerous builds = 0 -Setting up run ... -Memory usage per processor = 25.6115 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 2000 0 -1026.8551 -1378.0117 1201.8627 117.80577 111.71394 - ATC: P1, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 3.61161e-11 - - ATC: P2, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 3.61161e-11 - - ATC: P3, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 3.61161e-11 - - ATC: P0, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 3.61161e-11 - - ATC: P3, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 1.71428e-06 - - ATC: P1, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 1.71428e-06 - - ATC: P2, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 1.71428e-06 - - ATC: P0, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 1.71428e-06 - - ATC: P2, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 1.71428e-06 - - ATC: P3, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 1.71428e-06 - - ATC: P1, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 1.71428e-06 - - ATC: P0, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 1.71428e-06 - - ATC: P1, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 9.13519e-14 - - ATC: P2, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 9.13519e-14 - - ATC: P3, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 9.13519e-14 - - ATC: P0, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 9.13519e-14 - - ATC: P3, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 1.59202e-07 - - ATC: P1, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 1.59202e-07 - - ATC: P2, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 1.59202e-07 - - ATC: P0, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 1.59202e-07 - - ATC: P2, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 0.0532513 - - ATC: P3, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 0.0532513 - - ATC: P1, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 0.0532513 - - ATC: P0, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 0.0532513 - - ATC: P1, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 2.79083 - - ATC: P2, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 2.79083 - - ATC: P3, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 2.79083 - - ATC: P0, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 2.79083 - - ATC: P3, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 2.79083 - - ATC: P1, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 2.79083 - - ATC: P2, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 2.79083 - - ATC: P0, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 2.79083 - -terminate called after throwing an instance of 'ATC::ATC_Error' -[pharsalus:02292] *** Process received signal *** -[pharsalus:02292] Signal: Aborted (6) -[pharsalus:02292] Signal code: (-6) -terminate called after throwing an instance of 'ATC::ATC_Error' -[pharsalus:02293] *** Process received signal *** -[pharsalus:02293] Signal: Aborted (6) -[pharsalus:02293] Signal code: (-6) -terminate called after throwing an instance of 'ATC::ATC_Error' -[pharsalus:02294] *** Process received signal *** -[pharsalus:02294] Signal: Aborted (6) -[pharsalus:02294] Signal code: (-6) -terminate called after throwing an instance of 'ATC::ATC_Error' -[pharsalus:02295] *** Process received signal *** -[pharsalus:02295] Signal: Aborted (6) -[pharsalus:02295] Signal code: (-6) - ATC: P2, ERROR: CG solve did not converge, iterations: 4 residual: -nan - ATC: P3, ERROR: CG solve did not converge, iterations: 4 residual: -nan - ATC: P1, ERROR: CG solve did not converge, iterations: 4 residual: -nan - ATC: P0, ERROR: CG solve did not converge, iterations: 4 residual: -nan -[pharsalus:02295] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:02295] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:02295] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:02295] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:02295] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:02295] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:02295] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:02295] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC11end_of_stepEv+0xb0) [0x696b60] -[pharsalus:02295] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x79) [0x7ce489] -[pharsalus:02295] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x37e) [0xa756de] -[pharsalus:02295] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa445b6] -[pharsalus:02295] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7a1ec3] -[pharsalus:02295] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x79f987] -[pharsalus:02295] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] -[pharsalus:02295] [14] ../../../lmp_openmpi(main+0x49) [0x7af929] -[pharsalus:02295] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:02295] [16] ../../../lmp_openmpi() [0x53b429] -[pharsalus:02295] *** End of error message *** -[pharsalus:02292] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:02292] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:02292] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:02292] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:02292] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:02292] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:02292] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:02292] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC11end_of_stepEv+0xb0) [0x696b60] -[pharsalus:02292] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x79) [0x7ce489] -[pharsalus:02292] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x37e) [0xa756de] -[pharsalus:02292] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa445b6] -[pharsalus:02292] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7a1ec3] -[pharsalus:02292] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x79f987] -[pharsalus:02292] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] -[pharsalus:02292] [14] ../../../lmp_openmpi(main+0x49) [0x7af929] -[pharsalus:02292] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:02292] [16] ../../../lmp_openmpi() [0x53b429] -[pharsalus:02292] *** End of error message *** -[pharsalus:02293] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:02293] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:02293] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:02293] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:02293] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:02293] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:02293] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:02293] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC11end_of_stepEv+0xb0) [0x696b60] -[pharsalus:02293] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x79) [0x7ce489] -[pharsalus:02293] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x37e) [0xa756de] -[pharsalus:02293] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa445b6] -[pharsalus:02293] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7a1ec3] -[pharsalus:02293] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x79f987] -[pharsalus:02293] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] -[pharsalus:02293] [14] ../../../lmp_openmpi(main+0x49) [0x7af929] -[pharsalus:02293] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:02293] [16] ../../../lmp_openmpi() [0x53b429] -[pharsalus:02293] *** End of error message *** -[pharsalus:02294] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:02294] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:02294] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:02294] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:02294] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:02294] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:02294] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:02294] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC11end_of_stepEv+0xb0) [0x696b60] -[pharsalus:02294] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x79) [0x7ce489] -[pharsalus:02294] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x37e) [0xa756de] -[pharsalus:02294] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa445b6] -[pharsalus:02294] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7a1ec3] -[pharsalus:02294] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x79f987] -[pharsalus:02294] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] -[pharsalus:02294] [14] ../../../lmp_openmpi(main+0x49) [0x7af929] -[pharsalus:02294] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:02294] [16] ../../../lmp_openmpi() [0x53b429] -[pharsalus:02294] *** End of error message *** --------------------------------------------------------------------------- -mpirun noticed that process rank 2 with PID 2294 on node pharsalus exited on signal 6 (Aborted). --------------------------------------------------------------------------- diff --git a/examples/PACKAGES/atc/fluids/concentration.screen b/examples/PACKAGES/atc/fluids/concentration.screen deleted file mode 100644 index c2b88260731..00000000000 --- a/examples/PACKAGES/atc/fluids/concentration.screen +++ /dev/null @@ -1,169 +0,0 @@ -LAMMPS (30 Aug 2013) -units real -atom_style full # charge -### NOTE p p p is required for both lammps & atc since periodic images are employed in ExtrinsicModelElectrostatic::correct_electrostatic_forces -########### BEGIN PARAMETERS #################################### -variable T equal 300 -variable a equal 1.0 # 5.719025032 -variable i equal 10 # thermo -variable f equal 50 # neighbor & conc interval -variable s equal 100 # 10 # 100 # output -variable n equal 800 # 20 # 200 # 300 # duration -variable x equal 4 # 40 # 2 # 4 # exchanges -variable e equal 100. # 1. # 100. # 10. # energy -variable h equal 5 # nelems -variable dt equal 4. #1. # 0 # 4.0 -############## END PARAMETERS ################################# -dimension 3 -boundary p p p -pair_style lj/cut/coul/cut 13.0 -lattice sc $a -lattice sc 1 -Lattice spacing in x,y,z = 1 1 1 -read_data concentration_init.data -Scanning data file ... -Reading data file ... - orthogonal box = (0 0 0) to (114.381 22.8761 22.8761) - 4 by 1 by 1 MPI processor grid - 544 atoms - 544 velocities -Finding 1-2 1-3 1-4 neighbors ... - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -atom_modify sort 0 1 -mass * 39.948 -pair_coeff * * 0.2381 3.405 -pair_coeff 1 * 0.4 3.405 -dielectric 80.0 -variable xlo equal xlo -variable xhi equal xhi -variable xmid equal 0.5*(${xhi}+${xlo}) -variable xmid equal 0.5*(114.38050064000000816+${xlo}) -variable xmid equal 0.5*(114.38050064000000816+0) -print "reservior x ${xmid}:${xhi}" -reservior x 57.190250320000004081:114.38050064000000816 -variable ylo equal ylo -variable yhi equal yhi -variable zlo equal zlo -variable zhi equal zhi -region BOX block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} units box -region BOX block 0 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} units box -region BOX block 0 114.38050064000000816 ${ylo} ${yhi} ${zlo} ${zhi} units box -region BOX block 0 114.38050064000000816 0 ${yhi} ${zlo} ${zhi} units box -region BOX block 0 114.38050064000000816 0 22.876100128000000922 ${zlo} ${zhi} units box -region BOX block 0 114.38050064000000816 0 22.876100128000000922 0 ${zhi} units box -region BOX block 0 114.38050064000000816 0 22.876100128000000922 0 22.876100128000000922 units box -region FLUID block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} units box -region FLUID block 0 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} units box -region FLUID block 0 114.38050064000000816 ${ylo} ${yhi} ${zlo} ${zhi} units box -region FLUID block 0 114.38050064000000816 0 ${yhi} ${zlo} ${zhi} units box -region FLUID block 0 114.38050064000000816 0 22.876100128000000922 ${zlo} ${zhi} units box -region FLUID block 0 114.38050064000000816 0 22.876100128000000922 0 ${zhi} units box -region FLUID block 0 114.38050064000000816 0 22.876100128000000922 0 22.876100128000000922 units box -region R block ${xmid} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} units box -region R block 57.190250320000004081 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} units box -region R block 57.190250320000004081 114.38050064000000816 ${ylo} ${yhi} ${zlo} ${zhi} units box -region R block 57.190250320000004081 114.38050064000000816 0 ${yhi} ${zlo} ${zhi} units box -region R block 57.190250320000004081 114.38050064000000816 0 22.876100128000000922 ${zlo} ${zhi} units box -region R block 57.190250320000004081 114.38050064000000816 0 22.876100128000000922 0 ${zhi} units box -region R block 57.190250320000004081 114.38050064000000816 0 22.876100128000000922 0 22.876100128000000922 units box -group SOLID type 1 -288 atoms in group SOLID -variable xdof equal 3*count(SOLID) -compute_modify thermo_temp extra ${xdof} -compute_modify thermo_temp extra 864 -#set group SOLID charge 0 -group NEUTRAL type 2 -114 atoms in group NEUTRAL -group FLUID type 2 3 4 -256 atoms in group FLUID -group NION type 3 -66 atoms in group NION -group PION type 4 -76 atoms in group PION -#group tPION type 5 # not dynamic -#group tNION type 6 # not dynamic -#variable typeP atom type[]==5 -set group PION charge 1 -Setting atom values ... - 76 settings made for charge -set group NION charge -1 -Setting atom values ... - 66 settings made for charge -variable O equal count(NEUTRAL) -variable S equal count(SOLID) -variable F equal count(FLUID) -variable P equal count(PION) -variable N equal count(NION) -variable Pr equal count(PION,R) -variable Nr equal count(NION,R) -#variable tP equal count(tPION) -#variable tN equal count(tNION) -variable V equal vol -variable cO equal v_O/v_V -variable cS equal v_S/v_V -variable cN equal v_N/v_V -variable cP equal v_P/v_V -compute q all property/atom q -compute m all property/atom mass -compute Q all reduce sum c_q -compute M all reduce sum c_m -compute Qf FLUID reduce sum c_q -compute Mf FLUID reduce sum c_m -compute PMIN PION reduce min x -compute PMAX PION reduce max x -compute NMIN NION reduce min x -compute NMAX NION reduce max x -timestep ${dt} -timestep 4 -#neighbor 13 bin -neigh_modify every $i check no -neigh_modify every 10 check no -# coulombic interactions -fix ATC FLUID atc species_electrostatic Ar_electrostatic.mat -ATC: constructing electrostatic species coupling with parameter file Ar_electrostatic.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 13 - ATC: 1 materials defined from Ar_electrostatic.mat - ATC: creating fem_efield extrinsic model - ATC: 1 materials defined from Ar_electrostatic.mat -#fix_modify ATC parallel_consistency off -fix_modify ATC extrinsic short_range off -#fix_modify ATC boundary SOLID -fix_modify ATC atom_element_map eulerian $i -fix_modify ATC atom_element_map eulerian 10 -fix_modify ATC internal_quadrature off -fix_modify ATC consistent_fe_initialization on -fix_modify ATC filter type exponential -fix_modify ATC filter scale $i -fix_modify ATC filter scale 10 -fix_modify ATC filter equilibrate -# mesh -print "x = ${xlo}:${xhi}" -x = 0:114.38050064000000816 -fix_modify ATC mesh create $h 1 1 BOX p p p # f p p ExtrinsicModelElectrostatic::correct_electrostatic_forces iterates through ghosts -fix_modify ATC mesh create 5 1 1 BOX p p p - ATC: created uniform mesh with 24 nodes, 5 unique nodes, and 5 elements -fix_modify ATC mesh create_nodeset LBC ${xlo} ${xlo} -INF INF -INF INF -fix_modify ATC mesh create_nodeset LBC 0 ${xlo} -INF INF -INF INF -fix_modify ATC mesh create_nodeset LBC 0 0 -INF INF -INF INF - ATC: created nodeset LBC with 1 nodes -fix_modify ATC mesh create_elementset FLUID FLUID - ATC: created elementset FLUID with 5 elements -fix_modify ATC mesh create_elementset R R - ATC: created elementset R with 2 elements -fix_modify ATC mesh create_elementset BOX BOX - ATC: created elementset BOX with 5 elements -## NOTE tag instead of type, what about transition tyme -fix_modify ATC mass_matrix fe -fix_modify ATC internal_element_set FLUID -fix_modify ATC include atomic_charge -fix_modify ATC add_species N type 3 -fix_modify ATC add_species P type 4 -fix_modify ATC add_species Nt type 5 -fix_modify ATC add_species Pt type 6 -## CC -fix_modify ATC control concentration N R 0.001 Nt # deletions R -ERROR: Illegal fix_modify command (../fix.cpp:104) diff --git a/examples/PACKAGES/atc/fluids/concentration_init.data b/examples/PACKAGES/atc/fluids/concentration_init.data deleted file mode 100644 index 539bd771ee3..00000000000 --- a/examples/PACKAGES/atc/fluids/concentration_init.data +++ /dev/null @@ -1,1121 +0,0 @@ -LAMMPS data file from restart file: timestep = 20000, procs = 1 - -544 atoms - -6 atom types - -0.0000000000000000e+00 1.1438050064000001e+02 xlo xhi -0.0000000000000000e+00 2.2876100128000001e+01 ylo yhi -0.0000000000000000e+00 2.2876100128000001e+01 zlo 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b/examples/PACKAGES/atc/fluids/conducting_interface.screen deleted file mode 100644 index faede194a15..00000000000 --- a/examples/PACKAGES/atc/fluids/conducting_interface.screen +++ /dev/null @@ -1,184 +0,0 @@ -LAMMPS (30 Aug 2013) -units real -atom_style full -########### BEGIN PARAMETERS #################################### -variable a equal 5.719025032 -variable i equal 1 -variable s equal 100 -variable n equal 1000 # 500 2000 -variable dt equal 4.0 -variable W equal 4 -variable L equal 20 -variable Ls equal 4 # surface -variable h equal 10 -variable phiInf equal -1. # 0. 10 -10.0 -variable R equal 2*$a -variable R equal 2*5.7190250320000002304 -############## END PARAMETERS ################################# -dimension 3 -boundary f p p -pair_style lj/cut 13.0 -lattice fcc $a -lattice fcc 5.7190250320000002304 -Lattice spacing in x,y,z = 5.71903 5.71903 5.71903 -read_data interface.init -Scanning data file ... -Reading data file ... - orthogonal box = (0 0 0) to (114.381 22.8761 22.8761) - 4 by 1 by 1 MPI processor grid - 544 atoms - 544 velocities -Finding 1-2 1-3 1-4 neighbors ... - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -atom_modify sort 0 1 -mass * 39.948 -pair_coeff * * 0.2381 3.405 -dielectric 1.0 -region BOX block 0 $L 0 $W 0 $W -region BOX block 0 20 0 $W 0 $W -region BOX block 0 20 0 4 0 $W -region BOX block 0 20 0 4 0 4 -group SOLID type 1 -288 atoms in group SOLID -group FLUID type 2 3 4 -256 atoms in group FLUID -group P type 3 -66 atoms in group P -group N type 4 -76 atoms in group N -set group SOLID charge 0 # use ATC to provide charge to the surface -Setting atom values ... - 288 settings made for charge -# charged layer -- NOTE on an element boundary -variable b equal ${Ls}-0.1 -variable b equal 4-0.1 -variable c equal ${Ls}+0.1 -variable c equal 4+0.1 -region LAYER block $b $c INF INF INF INF -region LAYER block 3.8999999999999999112 $c INF INF INF INF -region LAYER block 3.8999999999999999112 4.0999999999999996447 INF INF INF INF -group LAYER region LAYER -32 atoms in group LAYER -timestep ${dt} -timestep 4 -neigh_modify every $i check no -neigh_modify every 1 check no -fix WALLS all wall/reflect xlo EDGE xhi EDGE -fix PP all atc field -ATC: constructing shape function field estimate - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 -fix_modify PP add_species IONS type 1 2 3 4 -fix_modify PP fields add species_concentration mass_density charge_density # temperature -fix_modify PP output volume_integral all mass_density -fix_modify PP output volume_integral all charge_density -fix_modify PP atom_element_map eulerian $s -fix_modify PP atom_element_map eulerian 100 -fix_modify PP mesh create $h 1 1 BOX f p p -fix_modify PP mesh create 10 1 1 BOX f p p - ATC: created uniform mesh with 44 nodes, 11 unique nodes, and 10 elements -fix ATC FLUID atc species_electrostatic Ar_electrostatic.mat -ATC: constructing electrostatic species coupling with parameter file Ar_electrostatic.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 1 materials defined from Ar_electrostatic.mat - ATC: creating fem_efield extrinsic model - ATC: 1 materials defined from Ar_electrostatic.mat -fix_modify ATC add_species P type 3 -fix_modify ATC add_species N type 4 -fix_modify ATC boundary SOLID -#fix_modify ATC kernel cell $R $R $W -fix_modify ATC atom_element_map eulerian $i -fix_modify ATC atom_element_map eulerian 1 -fix_modify ATC internal_quadrature off # on creates a nasty error (NOTE trap error) -fix_modify ATC mass_matrix fe -fix_modify ATC include atomic_charge -# mesh : 2x2 tosses an atom to infinity and beyond -#fix_modify ATC mesh create $h 4 1 BOX f p p dx piecewise_linear 0 0 0 1 0 0 0.0 1.0 1.0 1.0 -#fix_modify ATC mesh create $h 1 1 BOX f p p dx piecewise_linear 0 0 0 1 0 0 # 0.0 1.0 0.2 1.0 0.207812 0.1 1.0 1.0 -### >>> node h vs list reepat and scale to box -fix_modify ATC mesh create $h 4 1 BOX f p p dx 2 2 0.5 0.5 0.5 0.5 2 3 4 5 -fix_modify ATC mesh create 10 4 1 BOX f p p dx 2 2 0.5 0.5 0.5 0.5 2 3 4 5 - ATC: created structured mesh with 110 nodes, 44 unique nodes, and 40 elements -fix_modify ATC mesh create_nodeset lbc 0 0 -INF INF -INF INF - ATC: created nodeset lbc with 4 nodes -fix_modify ATC mesh create_nodeset rbc $L $L -INF INF -INF INF -fix_modify ATC mesh create_nodeset rbc 20 $L -INF INF -INF INF -fix_modify ATC mesh create_nodeset rbc 20 20 -INF INF -INF INF - ATC: created nodeset rbc with 4 nodes -fix_modify ATC mesh create_nodeset wall 0 ${Ls} 0 4 0 4 -fix_modify ATC mesh create_nodeset wall 0 4 0 4 0 4 - ATC: created nodeset wall with 12 nodes -fix_modify ATC mesh create_elementset wall 0 ${Ls} 0 4 0 4 -fix_modify ATC mesh create_elementset wall 0 4 0 4 0 4 - ATC: created elementset wall with 8 elements -#fix_modify ATC mesh create_faceset lbc plane x 0 -fix_modify ATC mesh create_faceset surface -INF ${Ls} -INF INF -INF INF -fix_modify ATC mesh create_faceset surface -INF 4 -INF INF -INF INF - ATC: created faceset surface with 4 faces -fix_modify ATC mesh create_elementset fluidElts ${Ls} INF -INF INF -INF INF -fix_modify ATC mesh create_elementset fluidElts 4 INF -INF INF -INF INF - ATC: created elementset fluidElts with 32 elements -fix_modify ATC internal_element_set fluidElts -fix_modify ATC mesh output conducting_interfaceMESH full_text binary -fix_modify ATC output volume_integral fluidElts mass_density -fix_modify ATC output volume_integral fluidElts charge_density -# ic/bcs -#fix_modify ATC initial charge_density all 0. -fix_modify ATC initial mass_density all 0. -fix_modify ATC initial electric_potential all 0. -# output -thermo $s -thermo 100 -variable cFLUID equal count(FLUID) -compute PAVE P reduce ave x -compute PMIN P reduce min x -compute PMAX P reduce max x -compute NAVE N reduce ave x -compute NMIN N reduce min x -compute NMAX N reduce max x -compute q all property/atom q -compute Q all reduce sum c_q -compute Qf FLUID reduce sum c_q -compute m all property/atom mass -compute M all reduce sum c_m -compute Mf FLUID reduce sum c_m -compute F FLUID reduce sum fx fy fz -thermo_style custom step temp press etotal pe c_Q c_M c_Qf c_Mf c_PMIN c_PAVE c_PMAX c_NMIN c_NAVE c_NMAX c_F[1] c_F[2] c_F[3] -compute T FLUID temp -thermo_modify temp T -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:438) -thermo_modify flush yes -log conducting_interface.log -fix_modify ATC output conducting_interfaceFE $s full_text binary -fix_modify ATC output conducting_interfaceFE 100 full_text binary - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: -NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationP -NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationN -species_concentration : species_concentrationP -species_concentration : species_concentrationN - -fix_modify PP output conducting_interfacePP $s full_text binary -fix_modify PP output conducting_interfacePP 100 full_text binary - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: -NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationIONS_1 -NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationIONS_2 -NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationIONS_3 -NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationIONS_4 -species_concentration : species_concentrationIONS_1 -species_concentration : species_concentrationIONS_2 -species_concentration : species_concentrationIONS_3 -species_concentration : species_concentrationIONS_4 - -dump X all custom $s conducting_interface.dmp id type x y z q vx vy vz fx fy fz -dump X all custom 100 conducting_interface.dmp id type x y z q vx vy vz fx fy fz -fix_modify ATC fix electric_potential rbc 0. -# stage 1 : active source controlling far-field shielding -fix_modify ATC control charge LAYER conductor ${phiInf} -fix_modify ATC control charge LAYER conductor -1 -ERROR: Illegal fix_modify command (../fix.cpp:104) diff --git a/examples/PACKAGES/atc/fluids/dielectric.mat b/examples/PACKAGES/atc/fluids/dielectric.mat deleted file mode 100644 index 16b730bb0b3..00000000000 --- a/examples/PACKAGES/atc/fluids/dielectric.mat +++ /dev/null @@ -1,15 +0,0 @@ -material Fluid real -electric_field linear -permittivity 1. -end -electron_density null -end -end - -material Solid real -electric_field linear -permittivity 4. -end -electron_density null -end -end diff --git a/examples/PACKAGES/atc/fluids/dielectric_interface.screen b/examples/PACKAGES/atc/fluids/dielectric_interface.screen deleted file mode 100644 index 7a3829c627d..00000000000 --- a/examples/PACKAGES/atc/fluids/dielectric_interface.screen +++ /dev/null @@ -1,184 +0,0 @@ -LAMMPS (30 Aug 2013) -units real -atom_style full -########### BEGIN PARAMETERS #################################### -variable a equal 5.719025032 -variable i equal 1 -variable s equal 100 -variable n equal 1000 # 500 2000 -variable dt equal 4.0 -variable W equal 4 -variable L equal 20 -variable Ls equal 4 # surface -variable h equal 10 -variable phiInf equal -1. # 0. 10 -10.0 -variable perm2 equal 2. -variable depth equal 17.1571 -# 1 1 0.1 0.1 1 1 -variable w1 equal 4/$L # relative wall width -variable w1 equal 4/20 -variable w2 equal ${w1}+2/$L # relative wall width -variable w2 equal 0.2000000000000000111+2/$L -variable w2 equal 0.2000000000000000111+2/20 -variable w3 equal ${w2}+2/$L -variable w3 equal 0.30000000000000004441+2/$L -variable w3 equal 0.30000000000000004441+2/20 -variable w4 equal ${w3}+2/$L -variable w4 equal 0.4000000000000000222+2/$L -variable w4 equal 0.4000000000000000222+2/20 -############## END PARAMETERS ################################# -dimension 3 -boundary f p p -pair_style lj/cut 13.0 -lattice fcc $a -lattice fcc 5.7190250320000002304 -Lattice spacing in x,y,z = 5.71903 5.71903 5.71903 -read_data interface.init -Scanning data file ... -Reading data file ... - orthogonal box = (0 0 0) to (114.381 22.8761 22.8761) - 4 by 1 by 1 MPI processor grid - 544 atoms - 544 velocities -Finding 1-2 1-3 1-4 neighbors ... - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -atom_modify sort 0 1 -mass * 39.948 -pair_coeff * * 0.2381 3.405 -dielectric 1.0 -region BOX block 0 $L 0 $W 0 $W -region BOX block 0 20 0 $W 0 $W -region BOX block 0 20 0 4 0 $W -region BOX block 0 20 0 4 0 4 -group SOLID type 1 -288 atoms in group SOLID -group FLUID type 2 3 4 -256 atoms in group FLUID -group P type 3 -66 atoms in group P -group N type 4 -76 atoms in group N -set group SOLID charge 0 # use ATC to provide charge to the surface -Setting atom values ... - 288 settings made for charge -timestep ${dt} -timestep 4 -neigh_modify every $i check no -neigh_modify every 1 check no -fix WALLS all wall/reflect xlo EDGE xhi EDGE -fix PP all atc field -ATC: constructing shape function field estimate - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 -fix_modify PP add_species IONS type 1 2 3 4 -fix_modify PP fields add species_concentration mass_density charge_density -fix_modify PP atom_element_map eulerian $s -fix_modify PP atom_element_map eulerian 100 -fix_modify PP mesh create $h 1 1 BOX f p p -fix_modify PP mesh create 10 1 1 BOX f p p - ATC: created uniform mesh with 44 nodes, 11 unique nodes, and 10 elements -fix_modify PP output volume_integral all mass_density -fix_modify PP output volume_integral all charge_density -fix ATC FLUID atc species_electrostatic Ar_electrostatic.mat -ATC: constructing electrostatic species coupling with parameter file Ar_electrostatic.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 1 materials defined from Ar_electrostatic.mat - ATC: creating fem_efield extrinsic model - ATC: 1 materials defined from Ar_electrostatic.mat -fix_modify ATC add_species P type 3 -fix_modify ATC add_species N type 4 -fix_modify ATC boundary SOLID -fix_modify ATC atom_element_map eulerian $i -fix_modify ATC atom_element_map eulerian 1 -fix_modify ATC internal_quadrature off # on creates a nasty error (NOTE trap error) -fix_modify ATC mass_matrix fe -fix_modify ATC include atomic_charge -# mesh -fix_modify ATC mesh create $h 2 2 BOX f p p dx piecewise_linear 0 0 0 1 0 0 0.0 1.0 1.0 1.0 -fix_modify ATC mesh create 10 2 2 BOX f p p dx piecewise_linear 0 0 0 1 0 0 0.0 1.0 1.0 1.0 - ATC: created structured mesh with 99 nodes, 44 unique nodes, and 40 elements -fix_modify ATC mesh create_elementset fluidElts ${Ls} INF -INF INF -INF INF -fix_modify ATC mesh create_elementset fluidElts 4 INF -INF INF -INF INF - ATC: created elementset fluidElts with 32 elements -fix_modify ATC internal_element_set fluidElts -fix_modify ATC output volume_integral fluidElts mass_density -fix_modify ATC output volume_integral fluidElts charge_density -fix_modify ATC mesh create_nodeset lbc 0 0 -INF INF -INF INF - ATC: created nodeset lbc with 4 nodes -fix_modify ATC mesh create_nodeset rbc $L $L -INF INF -INF INF -fix_modify ATC mesh create_nodeset rbc 20 $L -INF INF -INF INF -fix_modify ATC mesh create_nodeset rbc 20 20 -INF INF -INF INF - ATC: created nodeset rbc with 4 nodes -fix_modify ATC mesh create_nodeset wall 0 ${Ls} 0 4 0 4 -fix_modify ATC mesh create_nodeset wall 0 4 0 4 0 4 - ATC: created nodeset wall with 12 nodes -fix_modify ATC mesh create_elementset wall 0 ${Ls} 0 4 0 4 -fix_modify ATC mesh create_elementset wall 0 4 0 4 0 4 - ATC: created elementset wall with 8 elements -#fix_modify ATC mesh create_faceset lbc plane x 0 -fix_modify ATC mesh create_faceset surface -INF ${Ls} -INF INF -INF INF -fix_modify ATC mesh create_faceset surface -INF 4 -INF INF -INF INF - ATC: created faceset surface with 4 faces -fix_modify ATC mesh output dielectric_interfaceMESH text binary -# ic/bcs -#fix_modify ATC initial charge_density all 0. -fix_modify ATC initial mass_density all 0. -fix_modify ATC initial electric_potential all 0. -# output -thermo $s -thermo 100 -variable cFLUID equal count(FLUID) -compute PAVE P reduce ave x -compute PMIN P reduce min x -compute PMAX P reduce max x -compute NAVE N reduce ave x -compute NMIN N reduce min x -compute NMAX N reduce max x -compute q all property/atom q -compute Q all reduce sum c_q -compute m all property/atom mass -compute M all reduce sum c_m -compute Qf FLUID reduce sum c_q -compute Mf FLUID reduce sum c_m -compute F FLUID reduce sum fx fy fz -thermo_style custom step temp press etotal pe c_Q c_M c_Qf c_Mf c_PMIN c_PAVE c_PMAX c_NMIN c_NAVE c_NMAX c_F[1] c_F[2] c_F[3] -compute T FLUID temp -thermo_modify temp T -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:438) -thermo_modify flush yes -log dielectric_interface.log -fix_modify ATC output dielectric_interfaceFE $s full_text binary -fix_modify ATC output dielectric_interfaceFE 100 full_text binary - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: -NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationP -NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationN -species_concentration : species_concentrationP -species_concentration : species_concentrationN - -fix_modify PP output dielectric_interfacePP $s full_text binary -fix_modify PP output dielectric_interfacePP 100 full_text binary - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: -NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationIONS_1 -NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationIONS_2 -NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationIONS_3 -NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationIONS_4 -species_concentration : species_concentrationIONS_1 -species_concentration : species_concentrationIONS_2 -species_concentration : species_concentrationIONS_3 -species_concentration : species_concentrationIONS_4 - -dump X all custom $s dielectric_interface.dmp id type x y z q vx vy vz fx fy fz -dump X all custom 100 dielectric_interface.dmp id type x y z q vx vy vz fx fy fz -fix_modify ATC fix electric_potential rbc 0. -# stage 1 : active source controlling far-field shielding -fix_modify ATC control charge FLUID dielectric ${phiInf} ${perm2} ${depth} -fix_modify ATC control charge FLUID dielectric -1 ${perm2} ${depth} -fix_modify ATC control charge FLUID dielectric -1 2 ${depth} -fix_modify ATC control charge FLUID dielectric -1 2 17.157099999999999795 -ERROR: Illegal fix_modify command (../fix.cpp:104) diff --git a/examples/PACKAGES/atc/fluids/double_layer.screen b/examples/PACKAGES/atc/fluids/double_layer.screen deleted file mode 100644 index 0ac99a8daf2..00000000000 --- a/examples/PACKAGES/atc/fluids/double_layer.screen +++ /dev/null @@ -1,203 +0,0 @@ -LAMMPS (30 Aug 2013) - -units metal -atom_style full -dimension 3 -neighbor 2 bin -neigh_modify every 1 check yes -boundary f f f - -timestep 0.0005 -thermo 100 -dielectric 81. - -newton off - -pair_style lj/cut 13.000000 -pair_modify mix arithmetic -read_data waternve.init -Scanning data file ... -Reading data file ... - orthogonal box = (-19.38 -19.38 -21.88) to (19.38 19.38 23.94) - 1 by 2 by 2 MPI processor grid - 1982 atoms - 1982 velocities -Finding 1-2 1-3 1-4 neighbors ... - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -reset_timestep 0 - -variable nsteps equal 1000 -variable dumpfreq equal ${nsteps}/10 -variable dumpfreq equal 1000/10 -variable nx equal 4 -variable ny equal 4 -variable nz equal 4 -variable x_min equal -19.38 -variable x_max equal 19.38 -variable x_goldmin equal -11.22 -variable x_goldmax equal 11.22 -variable x_fluidmin equal ${x_goldmin} -variable x_fluidmin equal -11.220000000000000639 -variable x_fluidmax equal ${x_goldmax} -variable x_fluidmax equal 11.220000000000000639 -variable x_wallmin equal ${x_goldmin}-1.5 -variable x_wallmin equal -11.220000000000000639-1.5 -variable x_wallmax equal ${x_goldmax}+1.5 -variable x_wallmax equal 11.220000000000000639+1.5 -variable y_min equal -19.38 -variable y_max equal 19.38 -variable y_goldmin equal -11.22 -variable y_goldmax equal 11.22 -variable surface_charge equal -0.3125/(4.08*4.08) -variable y_fluidmin equal ${y_goldmin} -variable y_fluidmin equal -11.220000000000000639 -variable y_fluidmax equal ${y_goldmax} -variable y_fluidmax equal 11.220000000000000639 -variable y_wallmin equal ${y_goldmin}-1.5 -variable y_wallmin equal -11.220000000000000639-1.5 -variable y_wallmax equal ${y_goldmax}+1.5 -variable y_wallmax equal 11.220000000000000639+1.5 -variable downshift equal 2.5 -variable zshiftlatt equal 1-${downshift}/4.08 -variable zshiftlatt equal 1-2.5/4.08 -variable z_min equal -20.4-${downshift}+0.25*4.08 -variable z_min equal -20.4-2.5+0.25*4.08 -variable z_max equal 22.44+1.5 -variable z_goldmin equal -12.24-${downshift}+0.25*4.08 -variable z_goldmin equal -12.24-2.5+0.25*4.08 -variable z_goldmax equal -${downshift}+0.25*4.08 -variable z_goldmax equal -2.5+0.25*4.08 -variable z_goldtopmin equal ${z_goldmax}-0.5*4.08 -variable z_goldtopmin equal -1.4799999999999999822-0.5*4.08 -variable z_goldtopmax equal ${z_goldmax} -variable z_goldtopmax equal -1.4799999999999999822 -variable z_fluidmin equal 0. -variable z_fluidmax equal 22.44 -variable z_wallmax equal ${z_max} -variable z_wallmax equal 23.940000000000001279 - -lattice sc 8.16 origin 0 0 0.75 -Lattice spacing in x,y,z = 8.16 8.16 8.16 - -group pos type 4 -27 atoms in group pos -group neg type 5 -0 atoms in group neg -group allfluid type 3 4 5 -177 atoms in group allfluid - -compute fluidT allfluid temp -thermo_style custom step epair emol etotal press c_fluidT - -fix zhiwall allfluid wall/lj93 zhi ${z_wallmax} 0.0195 3.45 10.000000 units box -fix zhiwall allfluid wall/lj93 zhi 23.940000000000001279 0.0195 3.45 10.000000 units box -fix xlowall allfluid wall/lj93 xlo ${x_wallmin} 0.0195 3.45 10.000000 units box -fix xlowall allfluid wall/lj93 xlo -12.720000000000000639 0.0195 3.45 10.000000 units box -fix xhiwall allfluid wall/lj93 xhi ${x_wallmax} 0.0195 3.45 10.000000 units box -fix xhiwall allfluid wall/lj93 xhi 12.720000000000000639 0.0195 3.45 10.000000 units box -fix ylowall allfluid wall/lj93 ylo ${y_wallmin} 0.0195 3.45 10.000000 units box -fix ylowall allfluid wall/lj93 ylo -12.720000000000000639 0.0195 3.45 10.000000 units box -fix yhiwall allfluid wall/lj93 yhi ${y_wallmax} 0.0195 3.45 10.000000 units box -fix yhiwall allfluid wall/lj93 yhi 12.720000000000000639 0.0195 3.45 10.000000 units box - -group solvent type 3 -150 atoms in group solvent -fix fluidnvt solvent nvt temp 300.0 300.0 0.100 drag 0.2 - -########################################################################## -region ATC_BOX block ${x_wallmin} ${x_wallmax} ${y_wallmin} ${y_wallmax} ${z_goldtopmin} ${z_wallmax} units box -region ATC_BOX block -12.720000000000000639 ${x_wallmax} ${y_wallmin} ${y_wallmax} ${z_goldtopmin} ${z_wallmax} units box -region ATC_BOX block -12.720000000000000639 12.720000000000000639 ${y_wallmin} ${y_wallmax} ${z_goldtopmin} ${z_wallmax} units box -region ATC_BOX block -12.720000000000000639 12.720000000000000639 -12.720000000000000639 ${y_wallmax} ${z_goldtopmin} ${z_wallmax} units box -region ATC_BOX block -12.720000000000000639 12.720000000000000639 -12.720000000000000639 12.720000000000000639 ${z_goldtopmin} ${z_wallmax} units box -region ATC_BOX block -12.720000000000000639 12.720000000000000639 -12.720000000000000639 12.720000000000000639 -3.5200000000000000178 ${z_wallmax} units box -region ATC_BOX block -12.720000000000000639 12.720000000000000639 -12.720000000000000639 12.720000000000000639 -3.5200000000000000178 23.940000000000001279 units box -group ATC_ATOMS type 4 5 -27 atoms in group ATC_ATOMS -fix ATC ATC_ATOMS atc species_electrostatic Ar_species_dl.mat -ATC: constructing electrostatic species coupling with parameter file Ar_species_dl.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 5 - ATC: 1 materials defined from Ar_species_dl.mat - ATC: creating fem_efield extrinsic model - ATC: 1 materials defined from Ar_species_dl.mat -fix_modify ATC add_species P group pos -fix_modify ATC add_species N group neg -fix_modify ATC mesh create ${nx} ${ny} ${nz} ATC_BOX f f f -fix_modify ATC mesh create 4 ${ny} ${nz} ATC_BOX f f f -fix_modify ATC mesh create 4 4 ${nz} ATC_BOX f f f -fix_modify ATC mesh create 4 4 4 ATC_BOX f f f - ATC: created uniform mesh with 125 nodes, 125 unique nodes, and 64 elements -fix_modify ATC atom_element_map eulerian 1 -fix_modify ATC internal_quadrature off - -fix_modify ATC initial mass_density all 0. -fix_modify ATC mesh create_faceset BOTTOM_FACE -INF INF -INF INF ${z_goldtopmin} INF -fix_modify ATC mesh create_faceset BOTTOM_FACE -INF INF -INF INF -3.5200000000000000178 INF - ATC: created faceset BOTTOM_FACE with 16 faces -## OLD -fix_modify ATC extrinsic fix_charge BOTTOM_FACE ${surface_charge} -fix_modify ATC extrinsic fix_charge BOTTOM_FACE -0.018772827758554402194 -## NEW -# ERROR: Poisson solver needs Dirichlet data -#fix_modify ATC control charge conductor ${surface_charge} -#fix_modify ATC control charge effective_charge ATC_ATOMS BOTTOM_FACE -## END - -fix_modify ATC output double_layerFE ${dumpfreq} text binary -fix_modify ATC output double_layerFE 100 text binary - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: -NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationP -NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationN -species_concentration : species_concentrationP -species_concentration : species_concentrationN - -dump chargenve all atom ${dumpfreq} double_layer.dmp -dump chargenve all atom 100 double_layer.dmp - -run ${nsteps} -run 1000 -Setting up run ... - ATC: WARNING: all initial conditions for charge_density have not been defined and the undefined are assumed zero - ATC: WARNING: all initial conditions for species_concentration have not been defined and the undefined are assumed zero - ATC: WARNING: all initial conditions for electric_potential have not been defined and the undefined are assumed zero -Memory usage per processor = 54.1045 Mbytes -Step E_pair E_mol TotEng Press fluidT - 0 -9252.0858 0 -9228.1564 -55763.67 293.65526 - 100 -9252.3246 0 -9228.0767 -55827.604 307.65619 - 200 -9251.4773 0 -9227.8252 -55739.237 281.46665 - 300 -9251.4162 0 -9227.6021 -55712.377 288.58631 - 400 -9251.4192 0 -9227.3092 -55688.538 301.59217 - 500 -9251.3116 0 -9226.6162 -55652.69 327.32164 - 600 -9251.1532 0 -9226.2326 -55637.593 337.22358 - 700 -9250.5037 0 -9226.425 -55610.998 300.21653 - 800 -9250.72 0 -9226.768 -55686.507 294.64934 - 900 -9251.0634 0 -9227.1621 -55774.601 292.41664 - 1000 -9250.8046 0 -9227.0389 -55778.639 286.45437 -Loop time of 29.457 on 4 procs for 1000 steps with 1982 atoms - -Pair time (%) = 6.51268 (22.1092) -Bond time (%) = 0.000497997 (0.00169059) -Neigh time (%) = 0.0405927 (0.137803) -Comm time (%) = 0.125795 (0.427047) -Outpt time (%) = 0.0581216 (0.19731) -Other time (%) = 22.7193 (77.127) - -Nlocal: 495.5 ave 976 max 63 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 916.5 ave 1083 max 778 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Neighs: 132292 ave 269908 max 8168 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -FullNghs: 219310 ave 455907 max 9552 min -Histogram: 2 0 0 0 0 0 0 0 1 1 - -Total # of neighbors = 877238 -Ave neighs/atom = 442.602 -Ave special neighs/atom = 0 -Neighbor list builds = 4 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/fluids/in.bar1d_fluids b/examples/PACKAGES/atc/fluids/in.bar1d_fluids deleted file mode 100644 index 69a2df6900a..00000000000 --- a/examples/PACKAGES/atc/fluids/in.bar1d_fluids +++ /dev/null @@ -1,98 +0,0 @@ -#AtC Thermal Coupling -# This benchmark tests heat conducting into and out of the MD region. The -# temperature is initially 20 everywhere and the left boundary BC is fixed at -# 40.# The result should show heat diffusing through the FEM to the MD and back -# out # to the FEM on the right. Insufficient time is captured to reach the -# linear # steady state, but heat crossing both boundaries should be observed. -log bar1d_fluids.log -units real -atom_style atomic -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -# NOTE following 3 lines added for restart -boundary f p p -pair_style lj/cut 13.5 -read_data temp.init -#read_restart post_eq.dat -lattice fcc 5.405 origin 0.25 0.25 0.25 -# create atoms, NOTE commented out for restart -#region mdRegion block -7 7 -3 3 -3 3 -#boundary f p p -#create_box 2 mdRegion -#create_atoms 1 region mdRegion -#mass * 39.95 -# specify interal/ghost atoms -#region mdInternal block -6 6 -3 3 -3 3 -#region mdGhost block -6 6 -3 3 -3 3 side out -#create_atoms 1 region mdGhost -#lattice fcc 6.5 origin 0.25 0.25 0.25 -#create_atoms 2 region mdInternal -group internal type 2 -group ghost type 1 -# velocities have Vcm = 0, NOTE next four lines commented out for restart -#velocity internal create 100. 87287 mom yes loop geom -#pair_style lj/cut 13.5 -##pair_coeff 1 1 0.010323166 3.405 13.5 -#pair_coeff * * .238 3.405 13.5 -neighbor 5. bin -neigh_modify every 10 delay 0 check no -#write_restart tinit.dat -# ID group atc PhysicsType ParameterFile -lattice fcc 5.405 origin 0.25 0.25 0.25 -region atcRegion block -6.25 6.25 -3 3 -3 3 -fix AtC internal atc thermal Ar_thermal.mat -# ID part keywords nx ny nz region periodicity -fix_modify AtC mesh create 6 1 1 atcRegion f p p -fix_modify AtC time_integration fractional_step -fix_modify AtC atom_element_map eulerian 10 # NOTE this introduces a minor amount of time integration error tracking the atomic temperature -fix_modify AtC internal_quadrature off -#fix_modify AtC mass_matrix fe -# fix a temperature -fix_modify AtC fix temperature all 100. -# add nodesets -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -6.3 -6.2 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 6.2 6.3 -INF INF -INF INF -#fix_modify AtC fix temperature lbc 120. -#fix_modify AtC fix temperature rbc 100. -#used for restarting -#fix_modify AtC consistent_fe_initialization on -#fix_modify AtC initial temperature all 100. -# turn on thermostat -fix_modify AtC control thermal rescale 10 -# equilibrate MD field -variable xdof equal 3*count(ghost) -compute_modify thermo_temp extra/dof ${xdof} -thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2] -thermo_modify format 1 %6i format 2 %7.2g -#fix_modify AtC output bar1d_fluids_eqFE 200 text binary -#dump D1 all atom 200 dump_eq.bar1d -timestep 2 -thermo 200 -run 2000 -#write_restart post_eq.dat -# change thermostat to hoover -reset_timestep 0 -fix_modify AtC reset_time -fix_modify AtC unfix temperature all -variable deltaT equal 2.*2000. -fix_modify AtC fix temperature lbc temporal_ramp 100. 120. ${deltaT} -#fix_modify AtC fix temperature lbc 100. -fix_modify AtC fix temperature rbc 100. -fix_modify AtC control thermal flux no_boundary -fix_modify AtC control tolerance 1.e-14 -fix_modify AtC control localized_lambda on -fix_modify AtC filter type exponential -fix_modify AtC filter scale 1000.0 -fix_modify AtC filter on -# output commands -fix_modify AtC output bar1d_fluidsFE 100 text -#undump D1 -#dump D2 all atom 200 dump.bar1d -#dump D2 all custom 200 dump.bar1d id type xs ys zs vx vy vz -# set-up non-equilibrium IC -thermo 100 -run 2000 -# run non-equilibrium condition -fix_modify AtC fix temperature lbc 120. -run 4000 diff --git a/examples/PACKAGES/atc/fluids/in.concentration b/examples/PACKAGES/atc/fluids/in.concentration deleted file mode 100644 index f5c2a37cbb0..00000000000 --- a/examples/PACKAGES/atc/fluids/in.concentration +++ /dev/null @@ -1,172 +0,0 @@ -echo both -units real -atom_style full # charge -### NOTE p p p is required for both lammps & atc since periodic images are employed in ExtrinsicModelElectrostatic::correct_electrostatic_forces -########### BEGIN PARAMETERS #################################### -variable T equal 300 -variable a equal 1.0 # 5.719025032 -variable i equal 10 # thermo -variable f equal 50 # neighbor & conc interval -variable s equal 100 # 10 # 100 # output -variable n equal 800 # 20 # 200 # 300 # duration -variable x equal 4 # 40 # 2 # 4 # exchanges -variable e equal 100. # 1. # 100. # 10. # energy -variable h equal 5 # nelems -variable dt equal 4. #1. # 0 # 4.0 -############## END PARAMETERS ################################# -dimension 3 -boundary p p p -pair_style lj/cut/coul/cut 13.0 -lattice sc $a -read_data concentration_init.data -atom_modify sort 0 1 -mass * 39.948 -pair_coeff * * 0.2381 3.405 -pair_coeff 1 * 0.4 3.405 -dielectric 80.0 -variable xlo equal xlo -variable xhi equal xhi -variable xmid equal 0.5*(${xhi}+${xlo}) -print "reservior x ${xmid}:${xhi}" -variable ylo equal ylo -variable yhi equal yhi -variable zlo equal zlo -variable zhi equal zhi -region BOX block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} units box -region FLUID block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} units box -region R block ${xmid} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} units box -group SOLID type 1 -variable xdof equal 3*count(SOLID) -compute_modify thermo_temp extra/dof ${xdof} -#set group SOLID charge 0 -group NEUTRAL type 2 -group FLUID type 2 3 4 -group NION type 3 -group PION type 4 -#group tPION type 5 # not dynamic -#group tNION type 6 # not dynamic -#variable typeP atom type[]==5 -set group PION charge 1 -set group NION charge -1 -variable O equal count(NEUTRAL) -variable S equal count(SOLID) -variable F equal count(FLUID) -variable P equal count(PION) -variable N equal count(NION) -variable Pr equal count(PION,R) -variable Nr equal count(NION,R) -#variable tP equal count(tPION) -#variable tN equal count(tNION) -variable V equal vol -variable cO equal v_O/v_V -variable cS equal v_S/v_V -variable cN equal v_N/v_V -variable cP equal v_P/v_V -compute q all property/atom q -compute m all property/atom mass -compute Q all reduce sum c_q -compute M all reduce sum c_m -compute Qf FLUID reduce sum c_q -compute Mf FLUID reduce sum c_m -compute PMIN PION reduce min x -compute PMAX PION reduce max x -compute NMIN NION reduce min x -compute NMAX NION reduce max x -timestep ${dt} -#neighbor 13 bin -neigh_modify every $i check no -# coulombic interactions -fix ATC FLUID atc species_electrostatic Ar_electrostatic.mat -#fix_modify ATC parallel_consistency off -fix_modify ATC extrinsic short_range off -#fix_modify ATC boundary SOLID -fix_modify ATC atom_element_map eulerian $i -fix_modify ATC internal_quadrature off -fix_modify ATC consistent_fe_initialization on -fix_modify ATC filter type exponential -fix_modify ATC filter scale $i -fix_modify ATC filter equilibrate -# mesh -print "x = ${xlo}:${xhi}" -fix_modify ATC mesh create $h 1 1 BOX p p p # f p p ExtrinsicModelElectrostatic::correct_electrostatic_forces iterates through ghosts -fix_modify ATC mesh create_nodeset LBC ${xlo} ${xlo} -INF INF -INF INF -fix_modify ATC mesh create_elementset FLUID FLUID -fix_modify ATC mesh create_elementset R R -fix_modify ATC mesh create_elementset BOX BOX -## NOTE tag instead of type, what about transition tyme -fix_modify ATC mass_matrix fe -fix_modify ATC include atomic_charge -fix_modify ATC add_species N type 3 -fix_modify ATC add_species P type 4 -fix_modify ATC add_species Nt type 5 -fix_modify ATC add_species Pt type 6 -## CC -fix_modify ATC control concentration N R 0.001 Nt # deletions R -fix_modify ATC control concentration N frequency $f -fix_modify ATC control concentration N max_energy $e -fix_modify ATC control concentration N max_attempts 100 -fix_modify ATC control concentration N max_exchanges $x -#- -fix_modify ATC control concentration P R 0.002 Pt # addtions R -fix_modify ATC control concentration P frequency $f -fix_modify ATC control concentration P max_energy $e -fix_modify ATC control concentration P max_attempts 100 -fix_modify ATC control concentration P max_exchanges $x -fix_modify ATC output volume_integral all mass_density -fix_modify ATC output volume_integral all charge_density -# data reduction -fix PP all atc field -#fix_modify PP add_species ions type 3 4 -#fix_modify PP add_species IONS type 3 4 1 2 -fix_modify PP add_species n type 3 -fix_modify PP add_species p type 4 -fix_modify PP add_species s type 1 -fix_modify PP add_species o type 2 -fix_modify PP fields add species_concentration mass_density charge_density temperature -fix_modify PP fields add charge_flux species_flux -fix_modify PP output volume_integral all mass_density -fix_modify PP output volume_integral all charge_density -fix_modify PP mesh create $h 1 1 BOX f p p -fix_modify PP atom_element_map eulerian $i -# output -thermo $i -variable dN equal f_ATC[1] -variable dP equal f_ATC[2] -variable Nc equal f_ATC[3] -variable Pc equal f_ATC[4] -variable Nt equal f_ATC[5] -variable Pt equal f_ATC[6] -# -variable Nu equal f_ATC[7] -variable Pu equal f_ATC[8] -variable Ng equal f_ATC[9] -variable Pg equal f_ATC[10] -thermo_style custom step temp etotal & -atoms v_F v_P v_N v_dP v_dN v_Pc v_Nc v_Pr v_Nr v_Pt v_Nt & -c_PMIN c_NMIN c_PMAX c_NMAX c_Q c_M c_Qf c_Mf v_Pu v_Nu v_Pg v_Ng -# NOTE this doesn't seem to work -#thermo_modify format 4 %5d format 5 %5d format 6 %5d format 7 %5d format 8 %5d -#thermo_modify format 4 %5d -#thermo_modify format 5 %5d -#thermo_modify format 6 %5d -#thermo_modify format 7 %5d -#thermo_modify format 8 %5d -#thermo_modify format 9 %5d -#thermo_modify format 10 %5d -#thermo_modify format 11 %5d -log concentration.log -fix_modify ATC output concentrationFE $s text binary -fix_modify PP output concentrationPP $s text -dump D all custom $s concentration.dmp id type x y z q vx vy vz fx fy fz -#fix_modify ATC fix temperature all $T -fix_modify ATC fix electric_potential LBC 0. -thermo_modify lost ignore # HACK, look at fix_gcmc or ask Paul C. -run $n -#print "average concentration S:${cS} O:${sO} N:${cN} P:${cP}" -print "average_concentration_S: ${cS}" -print "average_concentration_O: ${cO}" -print "average_concentration_N: ${cN}" -print "average_concentration_P: ${cP}" -print "volume: $V" -#write_restart concentration.rst -#shell "restart2data concentration.rst concentration.data" diff --git a/examples/PACKAGES/atc/fluids/in.conducting_interface b/examples/PACKAGES/atc/fluids/in.conducting_interface deleted file mode 100644 index c534231fca9..00000000000 --- a/examples/PACKAGES/atc/fluids/in.conducting_interface +++ /dev/null @@ -1,111 +0,0 @@ -# simulation of negatively charge liquid argon-positively charged solid/frozen argon -# MAKE this conducting_interface then interface (major difference: non-uniform grid) -# START with extrinsic charges on both and then use an intrinsic charge density for frozen -echo both -units real -atom_style full -########### BEGIN PARAMETERS #################################### -variable a equal 5.719025032 -variable i equal 1 -variable s equal 100 -variable n equal 1000 # 500 2000 -variable dt equal 4.0 -variable W equal 4 -variable L equal 20 -variable Ls equal 4 # surface -variable h equal 10 -variable phiInf equal -1. # 0. 10 -10.0 -variable R equal 2*$a -############## END PARAMETERS ################################# -dimension 3 -boundary f p p -pair_style lj/cut 13.0 -lattice fcc $a -read_data interface_init.data -atom_modify sort 0 1 -mass * 39.948 -pair_coeff * * 0.2381 3.405 -dielectric 1.0 -region BOX block 0 $L 0 $W 0 $W -group SOLID type 1 -group FLUID type 2 3 4 -group P type 3 -group N type 4 -set group SOLID charge 0 # use ATC to provide charge to the surface -# charged layer -- NOTE on an element boundary -variable b equal ${Ls}-0.1 -variable c equal ${Ls}+0.1 -region LAYER block $b $c INF INF INF INF -group LAYER region LAYER -timestep ${dt} -neigh_modify every $i check no -fix WALLS all wall/reflect xlo EDGE xhi EDGE -fix PP all atc field -fix_modify PP add_species IONS type 1 2 3 4 -fix_modify PP fields add species_concentration mass_density charge_density # temperature -fix_modify PP output volume_integral all mass_density -fix_modify PP output volume_integral all charge_density -fix_modify PP atom_element_map eulerian $s -fix_modify PP mesh create $h 1 1 BOX f p p -fix ATC FLUID atc species_electrostatic Ar_electrostatic.mat -fix_modify ATC add_species P type 3 -fix_modify ATC add_species N type 4 -fix_modify ATC boundary SOLID -#fix_modify ATC kernel cell $R $R $W -fix_modify ATC atom_element_map eulerian $i -fix_modify ATC internal_quadrature off # on creates a nasty error (NOTE trap error) -fix_modify ATC mass_matrix fe -fix_modify ATC include atomic_charge -# mesh : 2x2 tosses an atom to infinity and beyond -#fix_modify ATC mesh create $h 4 1 BOX f p p dx piecewise_linear 0 0 0 1 0 0 0.0 1.0 1.0 1.0 -#fix_modify ATC mesh create $h 1 1 BOX f p p dx piecewise_linear 0 0 0 1 0 0 & -# 0.0 1.0 0.2 1.0 0.207812 0.1 1.0 1.0 -### >>> node h vs list reepat and scale to box -fix_modify ATC mesh create $h 4 1 BOX f p p dx 2 2 0.5 0.5 0.5 0.5 2 3 4 5 -fix_modify ATC mesh create_nodeset lbc 0 0 -INF INF -INF INF -fix_modify ATC mesh create_nodeset rbc $L $L -INF INF -INF INF -fix_modify ATC mesh create_nodeset wall 0 ${Ls} 0 4 0 4 -fix_modify ATC mesh create_elementset wall 0 ${Ls} 0 4 0 4 -#fix_modify ATC mesh create_faceset lbc plane x 0 -fix_modify ATC mesh create_faceset surface -INF ${Ls} -INF INF -INF INF -fix_modify ATC mesh output conducting_interfaceMESH full_text binary -fix_modify ATC output volume_integral all mass_density -fix_modify ATC output volume_integral all charge_density -# ic/bcs -#fix_modify ATC initial charge_density all 0. -fix_modify ATC initial mass_density all 0. -fix_modify ATC initial electric_potential all 0. -# output -thermo $s -variable cFLUID equal count(FLUID) -compute PAVE P reduce ave x -compute PMIN P reduce min x -compute PMAX P reduce max x -compute NAVE N reduce ave x -compute NMIN N reduce min x -compute NMAX N reduce max x -compute q all property/atom q -compute Q all reduce sum c_q -compute Qf FLUID reduce sum c_q -compute m all property/atom mass -compute M all reduce sum c_m -compute Mf FLUID reduce sum c_m -compute F FLUID reduce sum fx fy fz -thermo_style custom step temp press etotal pe c_Q c_M c_Qf c_Mf c_PMIN c_PAVE c_PMAX c_NMIN c_NAVE c_NMAX c_F[1] c_F[2] c_F[3] -compute T FLUID temp -thermo_modify temp T -thermo_modify flush yes -log conducting_interface.log -fix_modify ATC output conducting_interfaceFE $s full_text binary -fix_modify PP output conducting_interfacePP $s full_text binary -dump X all custom $s conducting_interface.dmp id type x y z q vx vy vz fx fy fz -fix_modify ATC fix electric_potential rbc 0. -# stage 1 : active source controlling far-field shielding -fix_modify ATC control charge LAYER conductor ${phiInf} -fix_modify ATC control charge LAYER feedback surface -# -run $n -# stage 2 : static source - i.e. above the mean like JCTC / "effective_charge" -fix_modify ATC source electric_potential wall 0.001 -fix_modify ATC fix electric_potential lbc ${phiInf} -#run $n diff --git a/examples/PACKAGES/atc/fluids/in.dielectric_interface b/examples/PACKAGES/atc/fluids/in.dielectric_interface deleted file mode 100644 index dd6034a0ccf..00000000000 --- a/examples/PACKAGES/atc/fluids/in.dielectric_interface +++ /dev/null @@ -1,106 +0,0 @@ -# simulation of negatively charge liquid argon-positively charged solid/frozen argon -# MAKE this dielectric_interface then interface (major difference: non-uniform grid) -# START with extrinsic charges on both and then use an intrinsic charge density for frozen -echo both -units real -atom_style full -########### BEGIN PARAMETERS #################################### -variable a equal 5.719025032 -variable i equal 1 -variable s equal 100 -variable n equal 1000 # 500 2000 -variable dt equal 4.0 -variable W equal 4 -variable L equal 20 -variable Ls equal 4 # surface -variable h equal 10 -variable phiInf equal -1. # 0. 10 -10.0 -variable perm2 equal 2. -variable depth equal 17.1571 -# 1 1 0.1 0.1 1 1 -variable w1 equal 4/$L # relative wall width -variable w2 equal ${w1}+2/$L # relative wall width -variable w3 equal ${w2}+2/$L -variable w4 equal ${w3}+2/$L -############## END PARAMETERS ################################# -dimension 3 -boundary f p p -pair_style lj/cut 13.0 -lattice fcc $a -read_data interface_init.data -atom_modify sort 0 1 -mass * 39.948 -pair_coeff * * 0.2381 3.405 -dielectric 1.0 -region BOX block 0 $L 0 $W 0 $W -group SOLID type 1 -group FLUID type 2 3 4 -group P type 3 -group N type 4 -set group SOLID charge 0 # use ATC to provide charge to the surface -timestep ${dt} -neigh_modify every $i check no -fix WALLS all wall/reflect xlo EDGE xhi EDGE -fix PP all atc field -fix_modify PP add_species IONS type 1 2 3 4 -fix_modify PP fields add species_concentration mass_density charge_density -fix_modify PP atom_element_map eulerian $s -fix_modify PP mesh create $h 1 1 BOX f p p -fix_modify PP output volume_integral all mass_density -fix_modify PP output volume_integral all charge_density -fix ATC FLUID atc species_electrostatic Ar_electrostatic.mat -fix_modify ATC add_species P type 3 -fix_modify ATC add_species N type 4 -fix_modify ATC boundary SOLID -fix_modify ATC atom_element_map eulerian $i -fix_modify ATC internal_quadrature off # on creates a nasty error (NOTE trap error) -fix_modify ATC mass_matrix fe -fix_modify ATC include atomic_charge -# mesh -fix_modify ATC mesh create $h 2 2 BOX f p p dx piecewise_linear 0 0 0 1 0 0 0.0 1.0 1.0 1.0 -fix_modify ATC output volume_integral all mass_density -fix_modify ATC output volume_integral all charge_density -fix_modify ATC mesh create_nodeset lbc 0 0 -INF INF -INF INF -fix_modify ATC mesh create_nodeset rbc $L $L -INF INF -INF INF -fix_modify ATC mesh create_nodeset wall 0 ${Ls} 0 4 0 4 -fix_modify ATC mesh create_elementset wall 0 ${Ls} 0 4 0 4 -#fix_modify ATC mesh create_faceset lbc plane x 0 -fix_modify ATC mesh create_faceset surface -INF ${Ls} -INF INF -INF INF -fix_modify ATC mesh output dielectric_interfaceMESH text binary -# ic/bcs -#fix_modify ATC initial charge_density all 0. -fix_modify ATC initial mass_density all 0. -fix_modify ATC initial electric_potential all 0. -# output -thermo $s -variable cFLUID equal count(FLUID) -compute PAVE P reduce ave x -compute PMIN P reduce min x -compute PMAX P reduce max x -compute NAVE N reduce ave x -compute NMIN N reduce min x -compute NMAX N reduce max x -compute q all property/atom q -compute Q all reduce sum c_q -compute m all property/atom mass -compute M all reduce sum c_m -compute Qf FLUID reduce sum c_q -compute Mf FLUID reduce sum c_m -compute F FLUID reduce sum fx fy fz -thermo_style custom step temp press etotal pe c_Q c_M c_Qf c_Mf c_PMIN c_PAVE c_PMAX c_NMIN c_NAVE c_NMAX c_F[1] c_F[2] c_F[3] -compute T FLUID temp -thermo_modify temp T -thermo_modify flush yes -log dielectric_interface.log -fix_modify ATC output dielectric_interfaceFE $s full_text binary -fix_modify PP output dielectric_interfacePP $s full_text binary -dump X all custom $s dielectric_interface.dmp id type x y z q vx vy vz fx fy fz -fix_modify ATC fix electric_potential rbc 0. -# stage 1 : active source controlling far-field shielding -fix_modify ATC control charge FLUID dielectric ${phiInf} ${perm2} ${depth} -fix_modify ATC control charge FLUID image_charge surface -run $n -# stage 2 : static source - i.e. above the mean like JCTC / "effective_charge" -fix_modify ATC source electric_potential wall 0.001 -fix_modify ATC fix electric_potential lbc ${phiInf} -#run $n diff --git a/examples/PACKAGES/atc/fluids/in.double_layer b/examples/PACKAGES/atc/fluids/in.double_layer deleted file mode 100644 index eee9a9166c8..00000000000 --- a/examples/PACKAGES/atc/fluids/in.double_layer +++ /dev/null @@ -1,100 +0,0 @@ -# AtC electric field module and BCs -# This benchmark using fix_charge to set up a charged surface -# and computes the resulting double layer dynamics -log double_layer.log -echo both - -units metal -atom_style full -dimension 3 -neighbor 2 bin -neigh_modify every 1 check yes -boundary f f f - -timestep 0.0005 -thermo 100 -dielectric 81. - -newton off - -pair_style lj/cut 13.000000 -pair_modify mix arithmetic -read_data waternve.atm -reset_timestep 0 - -variable nsteps equal 1000 -variable dumpfreq equal ${nsteps}/10 -variable nx equal 4 -variable ny equal 4 -variable nz equal 4 -variable x_min equal -19.38 -variable x_max equal 19.38 -variable x_goldmin equal -11.22 -variable x_goldmax equal 11.22 -variable x_fluidmin equal ${x_goldmin} -variable x_fluidmax equal ${x_goldmax} -variable x_wallmin equal ${x_goldmin}-1.5 -variable x_wallmax equal ${x_goldmax}+1.5 -variable y_min equal -19.38 -variable y_max equal 19.38 -variable y_goldmin equal -11.22 -variable y_goldmax equal 11.22 -variable surface_charge equal -0.3125/(4.08*4.08) -variable y_fluidmin equal ${y_goldmin} -variable y_fluidmax equal ${y_goldmax} -variable y_wallmin equal ${y_goldmin}-1.5 -variable y_wallmax equal ${y_goldmax}+1.5 -variable downshift equal 2.5 -variable zshiftlatt equal 1-${downshift}/4.08 -variable z_min equal -20.4-${downshift}+0.25*4.08 -variable z_max equal 22.44+1.5 -variable z_goldmin equal -12.24-${downshift}+0.25*4.08 -variable z_goldmax equal -${downshift}+0.25*4.08 -variable z_goldtopmin equal ${z_goldmax}-0.5*4.08 -variable z_goldtopmax equal ${z_goldmax} -variable z_fluidmin equal 0. -variable z_fluidmax equal 22.44 -variable z_wallmax equal ${z_max} - -lattice sc 8.16 origin 0 0 0.75 - -group pos type 4 -group neg type 5 -group allfluid type 3 4 5 - -compute fluidT allfluid temp -thermo_style custom step epair emol etotal press c_fluidT - -fix zhiwall allfluid wall/lj93 zhi ${z_wallmax} 0.0195 3.45 10.000000 units box -fix xlowall allfluid wall/lj93 xlo ${x_wallmin} 0.0195 3.45 10.000000 units box -fix xhiwall allfluid wall/lj93 xhi ${x_wallmax} 0.0195 3.45 10.000000 units box -fix ylowall allfluid wall/lj93 ylo ${y_wallmin} 0.0195 3.45 10.000000 units box -fix yhiwall allfluid wall/lj93 yhi ${y_wallmax} 0.0195 3.45 10.000000 units box - -group solvent type 3 -fix fluidnvt solvent nvt temp 300.0 300.0 0.100 drag 0.2 - -########################################################################## -region ATC_BOX block ${x_wallmin} ${x_wallmax} ${y_wallmin} ${y_wallmax} ${z_goldtopmin} ${z_wallmax} units box -group ATC_ATOMS type 4 5 -fix ATC ATC_ATOMS atc species_electrostatic Ar_species_dl.mat -fix_modify ATC add_species P group pos -fix_modify ATC add_species N group neg -fix_modify ATC mesh create ${nx} ${ny} ${nz} ATC_BOX f f f -fix_modify ATC atom_element_map eulerian 1 -fix_modify ATC internal_quadrature off - -fix_modify ATC initial mass_density all 0. -fix_modify ATC mesh create_faceset BOTTOM_FACE -INF INF -INF INF ${z_goldtopmin} INF -## OLD -fix_modify ATC extrinsic fix_charge BOTTOM_FACE ${surface_charge} -## NEW -# ERROR: Poisson solver needs Dirichlet data -#fix_modify ATC control charge conductor ${surface_charge} -#fix_modify ATC control charge effective_charge ATC_ATOMS BOTTOM_FACE -## END - -fix_modify ATC output double_layerFE ${dumpfreq} text binary -dump chargenve all atom ${dumpfreq} double_layer.dmp - -run ${nsteps} diff --git a/examples/PACKAGES/atc/fluids/in.liquid_electrostatic b/examples/PACKAGES/atc/fluids/in.liquid_electrostatic deleted file mode 100644 index dfa8a5b9b86..00000000000 --- a/examples/PACKAGES/atc/fluids/in.liquid_electrostatic +++ /dev/null @@ -1,63 +0,0 @@ -# simulation of liquid argon with an electrostatic potential -# -# p | free | free | fixed | p -# real units: -# distance = Angstroms -# time = femtoseconds -# mass = grams/mole -# energy = Kcal/mole -# 1 kilocalorie = 4184 Joules -# mvv2e = 2390.057361533490 [g/mol A^2/fs^2] -> [kcal/mol] -echo both -units real -atom_style full -########### BEGIN PARAMETERS #################################### -variable T equal 115.607 -print "reference temperature $T [K]" -variable a equal 5.719025032 -variable i equal 1 -variable s equal 100 -variable dt equal 4.0 -############## END PARAMETERS ################################# -dimension 3 -boundary f p p -pair_style lj/cut 13.0 -lattice sc $a -region BOX block 0 12 0 4 0 4 -read_data velocities.init -mass * 39.948 -pair_coeff * * 0.2381 3.405 -set group all charge 0.1 -dielectric 80.0 -timestep ${dt} -neigh_modify every $i check no -thermo $s -# ------------- Equilibration and thermalisation ---------------- -fix WALL all wall/reflect xlo EDGE xhi EDGE -fix NVT all nvt temp $T $T 10 drag 0.2 -thermo_style custom step temp press etotal pe -#run 400 -unfix NVT -# ------------- Post processing --------------------------------- -fix PP all atc field -fix_modify PP fields add mass_density charge_density electric_potential velocity -#fix_modify PP mesh create 50 1 1 BOX f p p -fix_modify PP mesh create 25 1 1 BOX f p p -#fix_modify PP mesh create 6 1 1 BOX f p p -fix_modify PP atom_element_map eulerian $i -# ------------- Coupling ---------------------------------------- -fix AtC all atc species_electrostatic Ar_species.mat -fix_modify AtC add_species ALL group all -fix_modify AtC internal_quadrature off -fix_modify AtC mesh create 6 1 1 BOX f p p -fix_modify AtC atom_element_map eulerian $i -fix_modify AtC extrinsic short_range off -fix_modify AtC mesh create_nodeset rbc 12. 12. -INF INF -INF INF -fix_modify AtC mesh create_nodeset lbc 0. 0. -INF INF -INF INF -# ------------- run --------------------------------------------- -thermo_style custom step cpu etotal ke -fix_modify AtC output liquid_electrostaticFE $s full_text # binary -fix_modify PP output liquid_electrostaticPP $s full_text -log liquid_electrostatic.log -fix_modify AtC fix electric_potential lbc linear 0 0 0 0 0 0 0 -run 800 diff --git a/examples/PACKAGES/atc/fluids/in.opp_force b/examples/PACKAGES/atc/fluids/in.opp_force deleted file mode 100644 index daf11da73e7..00000000000 --- a/examples/PACKAGES/atc/fluids/in.opp_force +++ /dev/null @@ -1,70 +0,0 @@ -# Tests Poisson solver, charge density restriction -# and electric field force prolongation -# Two groups of charged particles interact electrically -# using the long range electric field only, so they will -# move towards each other -echo both -units metal -variable E equal 20.0 -variable nx equal 16 -# allow charges -atom_style full -dielectric 1. -dimension 3 -boundary p p p -lattice fcc 4.08 origin 0.25 0.25 0.25 -region BOX block -8 8 0 3 0 3 -create_box 3 BOX -create_atoms 1 region BOX -pair_style lj/cut 10. -#pair_style lj/cut/coul/long 10. -#kspace_style pppm 1.e-4 -#kspace_style ewald 1.e-4 -pair_coeff * * 0.2381 3.405 -mass * 39.948 -group real region BOX -region LEFT block -5 -2 INF INF INF INF -region RIGHT block 2 5 INF INF INF INF -set region LEFT type 2 -set region RIGHT type 3 -set region LEFT charge -1. -set region RIGHT charge 1. -group NION region LEFT -group PION region RIGHT -neighbor 2. bin -########################################################################### -#fix EFIELD all efield $E 0.0 0.0 -########################################################################### -fix ATC real atc species_electrostatic Ar_species.mat -fix_modify ATC add_species N group NION -fix_modify ATC add_species P group PION -fix_modify ATC include atomic_charge -fix_modify ATC internal_quadrature off -fix_modify ATC extrinsic short_range off -fix_modify ATC mesh create ${nx} 1 1 BOX p p p -fix_modify ATC atom_element_map eulerian 1 -fix_modify ATC atom_weight multiscale -fix_modify ATC initial mass_density all 0. -#fix_modify ATC initial charge_density all 0. -fix_modify ATC initial electric_potential all 0. -fix_modify ATC mesh create_nodeset left_end -8.01 -7.99 -.1 .1 -.1 .1 -fix_modify ATC fix electric_potential left_end 0. -#fix_modify ATC mesh create_nodeset right_end 7.99 8.01 -.1 .1 -.1 .1 -#fix_modify ATC fix electric_potential right_end 0. -# quick test for charged surfaces -#fix_modify ATC mesh create_faceset left_end box -8 10 -10 10 -10 10 outward -#fix_modify ATC extrinsic fix_charge left_end 0. -fix_modify ATC add_species NION type 2 -fix_modify ATC add_species PION type 3 -########################################################################### -variable n equal count(real) -print "number of atoms: $n" -timestep 0.0005 -thermo 100 -compute Fn NION reduce sum fx -compute Fp PION reduce sum fx -thermo_style custom step etotal temp press pe c_Fn c_Fp -# initial thermo line should be: -#0 13699.992 0 12453927 13699.992 880.49388 -880.49388 -fix_modify ATC output opp_forceFE 100 text binary -run 1000 diff --git a/examples/PACKAGES/atc/fluids/in.poisson b/examples/PACKAGES/atc/fluids/in.poisson deleted file mode 100644 index 0625077aaa3..00000000000 --- a/examples/PACKAGES/atc/fluids/in.poisson +++ /dev/null @@ -1,69 +0,0 @@ -# test poisson solver -# * seems to have error in fix_flux -echo both -units metal -variable E equal 20.0 -variable nx equal 32 -# allow charges -atom_style full -dielectric 1. -dimension 3 -boundary f p p -lattice fcc 4.08 origin 0.25 0.25 0.25 -region BOX block 0 16 0 3 0 3 -create_box 1 BOX -create_atoms 1 region BOX -pair_style lj/cut 13. -pair_coeff * * 0.2381 3.405 -mass * 39.948 -group real region BOX -set group real charge 1 -########################################################################### -#fix EFIELD all efield $E 0.0 0.0 -########################################################################### -fix ATC real atc species_electrostatic Ar_species.mat -fix_modify ATC add_species ion type 1 ### <<<<< -#fix_modify ATC add_species REAL group real -fix_modify ATC include atomic_charge -fix_modify ATC internal_quadrature off -fix_modify ATC extrinsic short_range off -fix_modify ATC mesh create ${nx} 1 1 BOX f p p -fix_modify ATC atom_element_map eulerian 1 -fix_modify ATC atom_weight multiscale -fix_modify ATC initial mass_density all 0. -#fix_modify ATC initial charge_density all 0. -########################################################################### -variable n equal count(real) -print "number of atoms: $n" -timestep 0.0 -thermo 1 -compute Fx real reduce sum fx -compute Fy real reduce sum fy -thermo_style custom step etotal temp press pe c_Fx c_Fy -fix_modify ATC output poissonFE 1 text binary -# (1) all fixed -fix_modify ATC fix electric_potential all linear 0 0 0 $E 0 0 0 0 -run 1 -# (2) Dirichlet -# NOTE with correct density solution is very close -#fix_modify ATC fix charge_density all 0.0588951459091903 -fix_modify ATC unfix electric_potential all -fix_modify ATC mesh create_nodeset lbc 0.0 0.0 -INF INF -INF INF -fix_modify ATC mesh create_faceset lbc 0.0 INF -INF INF -INF INF -fix_modify ATC mesh create_faceset rbc -INF 16.0 -INF INF -INF INF -fix_modify ATC fix electric_potential lbc 100.0 -run 1 -# (3) Neumann -fix_modify ATC fix_flux electric_potential rbc 0.5 -run 1 -# (4) Robin eps_1 phi'_1 = eps_2/L_2 (phi_{L_2} - phi) -fix_modify ATC unfix_flux electric_potential rbc -fix_modify ATC fix_robin electric_potential rbc 0.5 -0.00001 -run 1 -# (5) Robins on the left and Robins on the right -fix_modify ATC unfix electric_potential lbc -fix_modify ATC fix_robin electric_potential rbc 0.01 -0.0001 -fix_modify ATC fix_robin electric_potential lbc 0.01 -0.0001 -run 1 -#fix_modify ATC fix charge_density all 0.0 -#run 1 diff --git a/examples/PACKAGES/atc/fluids/in.shear_flow b/examples/PACKAGES/atc/fluids/in.shear_flow deleted file mode 100644 index 29327dfb1c6..00000000000 --- a/examples/PACKAGES/atc/fluids/in.shear_flow +++ /dev/null @@ -1,84 +0,0 @@ -#AtC Mechanical Coupling -# This benchmark tests momentum flux as a BC to the MD region to generate shear flow. -# Currently heat will be generated as it will have no where to go. -log shear_flow.log -units real -atom_style atomic -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -# NOTE following 3 lines added for restart -boundary f p p -pair_style lj/cut 13.5 -#read_data temp.init -read_data post_eq.init -lattice fcc 5.405 origin 0.25 0.25 0.25 -# create atoms, NOTE commented out for restart -#region mdRegion block -8 8 -3 3 -3 3 -#boundary f p p -#create_box 2 mdRegion -#create_atoms 1 region mdRegion -#mass * 39.95 -# specify interal/ghost atoms -#region mdInternal block -6 6 -3 3 -3 3 -#region mdGhost block -6 6 -3 3 -3 3 side out -#create_atoms 1 region mdGhost -#lattice fcc 6.5 origin 0.25 0.25 0.25 -#create_atoms 2 region mdInternal -group internal type 2 -group ghost type 1 -# velocities have Vcm = 0, NOTE next four lines commented out for restart -#velocity internal create 100. 87287 mom yes loop geom -#pair_style lj/cut 13.5 -##pair_coeff 1 1 0.010323166 3.405 13.5 -#pair_coeff * * .238 3.405 13.5 -#write_restart tinit.dat -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# equilibrate MD field -variable xdof equal 3*count(ghost) -compute_modify thermo_temp extra/dof ${xdof} -thermo_style custom step cpu etotal pe temp -thermo_modify format 1 %6i format 2 %7.2g -#fix NVT internal nvt temp 100 100 10 drag 0.2 -#dump D1 all atom 200 shear_flow_init.dmp -timestep 2 -#thermo 200 -#run 2000 -#write_restart post_eq.dat - -# ID group atc PhysicsType ParameterFile -lattice fcc 5.405 origin 0.25 0.25 0.25 -region atcRegion block -6.25 6.25 -3 3 -3 3 -fix AtC internal atc shear Ar_viscosity.mat -# ID part keywords nx ny nz region periodicity -fix_modify AtC mesh create 6 1 1 atcRegion f p p -#fix_modify AtC time_integration fractional_step -##fix_modify AtC atom_element_map eulerian 10 # NOTE this introduces a minor amount of time integration error tracking the atomic temperature -fix_modify AtC internal_quadrature off -#fix_modify AtC mass_matrix fe -# add nodesets -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_elementset rbc 4.12 6.3 -INF INF -INF INF -#used for restarting -fix_modify AtC consistent_fe_initialization on -#fix_modify AtC initial velocity x all 0. - -# turn on kinetostat -reset_timestep 0 -fix_modify AtC reset_time -fix_modify AtC source velocity y rbc .0000001 -fix_modify AtC control momentum flux no_boundary -fix_modify AtC control tolerance 1.e-14 -fix_modify AtC control localized_lambda on -#fix_modify AtC filter type exponential -#fix_modify AtC filter scale 1000.0 -#fix_modify AtC filter on - -# output commands -fix_modify AtC output shear_flowFE 100 text #binary -#undump D1 -#dump D1 all custom 100 shear_flow.dmp id type xs ys zs vx vy vz -# set-up non-equilibrium IC -thermo 100 -run 2000 diff --git a/examples/PACKAGES/atc/fluids/in.shear_no_atoms b/examples/PACKAGES/atc/fluids/in.shear_no_atoms deleted file mode 100644 index 6c778578c94..00000000000 --- a/examples/PACKAGES/atc/fluids/in.shear_no_atoms +++ /dev/null @@ -1,32 +0,0 @@ -atom_style atomic -lattice fcc 1.0 -region simRegion block -50 50 0 1 0 1 -boundary f p p -create_box 1 simRegion -mass 1 39.95 # need to keep this -atom_modify sort 0 1 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region atcRegion block -6.25 19.25 -3 3 -3 3 -fix AtC all atc shear Ar_visc_no_atoms.mat -# ID part keywords nx ny nz region periodicity -fix_modify AtC mesh create 12 1 1 atcRegion f p p -# add nodesets -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset rbc 19.2 19.3 -INF INF -INF INF -fix_modify AtC mesh create_nodeset lbc -6.3 -6.2 -INF INF -INF INF -fix_modify AtC fix velocity x all 0. -fix_modify AtC initial velocity y all 0. -fix_modify AtC fix velocity z all 0. - -# turn on kinetostat -reset_timestep 0 -fix_modify AtC reset_time -fix_modify AtC fix velocity y rbc 0.1 -fix_modify AtC fix velocity y lbc 0. - -# output commands -fix_modify AtC output shear_no_atomsFE 200 text binary -# set-up non-equilibrium IC -thermo 100 -run 5000 diff --git a/examples/PACKAGES/atc/fluids/interface_init.data 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################################# -dimension 3 -boundary f p p -pair_style lj/cut 13.0 -lattice sc $a -lattice sc 5.7190250320000002304 -Lattice spacing in x,y,z = 5.71903 5.71903 5.71903 -region BOX block 0 12 0 4 0 4 -read_data velocities.init -Scanning data file ... -Reading data file ... - orthogonal box = (0 0 0) to (68.6283 22.8761 22.8761) - 4 by 1 by 1 MPI processor grid - 192 atoms - 192 velocities -Finding 1-2 1-3 1-4 neighbors ... - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -mass * 39.948 -pair_coeff * * 0.2381 3.405 -set group all charge 0.1 -Setting atom values ... - 192 settings made for charge -dielectric 80.0 -timestep ${dt} -timestep 4 -neigh_modify every $i check no -neigh_modify every 1 check no -thermo $s -thermo 100 -# ------------- Equilibration and thermalisation ---------------- -fix WALL all wall/reflect xlo EDGE xhi EDGE -fix NVT all nvt temp $T $T 10 drag 0.2 -fix NVT all nvt temp 115.60699999999999932 $T 10 drag 0.2 -fix NVT all nvt temp 115.60699999999999932 115.60699999999999932 10 drag 0.2 -thermo_style custom step temp press etotal pe -#run 400 -unfix NVT -# ------------- Post processing --------------------------------- -fix PP all atc field -ATC: constructing shape function field estimate - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 -fix_modify PP fields add mass_density charge_density electric_potential velocity -#fix_modify PP mesh create 50 1 1 BOX f p p -fix_modify PP mesh create 25 1 1 BOX f p p - ATC: created uniform mesh with 104 nodes, 26 unique nodes, and 25 elements -#fix_modify PP mesh create 6 1 1 BOX f p p -fix_modify PP atom_element_map eulerian $i -fix_modify PP atom_element_map eulerian 1 -# ------------- Coupling ---------------------------------------- -fix AtC all atc species_electrostatic Ar_species.mat -ATC: constructing electrostatic species coupling with parameter file Ar_species.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 1 materials defined from Ar_species.mat - ATC: creating fem_efield extrinsic model - ATC: 1 materials defined from Ar_species.mat -fix_modify AtC add_species ALL group all -fix_modify AtC internal_quadrature off -fix_modify AtC mesh create 6 1 1 BOX f p p - ATC: created uniform mesh with 28 nodes, 7 unique nodes, and 6 elements -fix_modify AtC atom_element_map eulerian $i -fix_modify AtC atom_element_map eulerian 1 -fix_modify AtC extrinsic short_range off -fix_modify AtC mesh create_nodeset rbc 12. 12. -INF INF -INF INF - ATC: created nodeset rbc with 1 nodes -fix_modify AtC mesh create_nodeset lbc 0. 0. -INF INF -INF INF - ATC: created nodeset lbc with 1 nodes -# ------------- run --------------------------------------------- -thermo_style custom step cpu etotal ke -fix_modify AtC output liquid_electrostaticFE $s full_text # binary -fix_modify AtC output liquid_electrostaticFE 100 full_text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: -NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationALL -species_concentration : species_concentrationALL - -fix_modify PP output liquid_electrostaticPP $s full_text -fix_modify PP output liquid_electrostaticPP 100 full_text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -log liquid_electrostatic.log -fix_modify AtC fix electric_potential lbc linear 0 0 0 0 0 0 0 - ATC: created function : 0 + 0(x-0)+0(y-0)+0(z-0) -run 800 -Setting up run ... - ATC: WARNING: material: [ar] cannot find mass_density - ATC: WARNING: physics model: [species], material: [ar] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: all initial conditions for mass_density have not been defined and the undefined are assumed zero - ATC: WARNING: all initial conditions for charge_density have not been defined and the undefined are assumed zero - ATC: WARNING: all initial conditions for species_concentration have not been defined and the undefined are assumed zero - ATC: WARNING: all initial conditions for electric_potential have not been defined and the undefined are assumed zero - ATC: WARNING: material: [ar] cannot find mass_density - ATC: WARNING: physics model: [species electrostatic], material: [ar] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 63.7188 Mbytes -Step CPU TotEng KinEng - 0 0 35.202587 65.819079 - 100 0.13389993 35.132776 72.573174 - 200 0.25630498 37.926061 85.105883 - 300 0.37974381 43.306749 97.61592 - 400 0.50396085 50.460579 107.44276 - 500 0.62712884 58.987352 111.76417 - 600 0.75213289 68.996097 125.58655 - 700 0.87788391 79.481129 137.54934 - 800 1.009974 89.704034 154.18784 -Loop time of 1.01001 on 4 procs for 800 steps with 192 atoms - -Pair time (%) = 0.0733553 (7.26285) -Bond time (%) = 0.000121653 (0.0120448) -Neigh time (%) = 0.0668846 (6.62219) -Comm time (%) = 0.0512613 (5.07534) -Outpt time (%) = 0.00374603 (0.370892) -Other time (%) = 0.814638 (80.6567) - -Nlocal: 48 ave 73 max 35 min -Histogram: 1 1 1 0 0 0 0 0 0 1 -Nghost: 505 ave 641 max 343 min -Histogram: 1 0 0 0 0 1 1 0 0 1 -Neighs: 1650.75 ave 2905 max 855 min -Histogram: 1 0 2 0 0 0 0 0 0 1 -FullNghs: 3301.5 ave 5798 max 1724 min -Histogram: 1 0 2 0 0 0 0 0 0 1 - -Total # of neighbors = 13206 -Ave neighs/atom = 68.7812 -Ave special neighs/atom = 0 -Neighbor list builds = 80 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/fluids/opp_force.screen b/examples/PACKAGES/atc/fluids/opp_force.screen deleted file mode 100644 index d6167bdd6d3..00000000000 --- a/examples/PACKAGES/atc/fluids/opp_force.screen +++ /dev/null @@ -1,146 +0,0 @@ -LAMMPS (30 Aug 2013) -units metal -variable E equal 20.0 -variable nx equal 16 -# allow charges -atom_style full -dielectric 1. -dimension 3 -boundary p p p -lattice fcc 4.08 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 4.08 4.08 4.08 -region BOX block -8 8 0 3 0 3 -create_box 3 BOX -Created orthogonal box = (-32.64 0 0) to (32.64 12.24 12.24) - 4 by 1 by 1 MPI processor grid -create_atoms 1 region BOX -Created 576 atoms -pair_style lj/cut 10. -#pair_style lj/cut/coul/long 10. -#kspace_style pppm 1.e-4 -#kspace_style ewald 1.e-4 -pair_coeff * * 0.2381 3.405 -mass * 39.948 -group real region BOX -576 atoms in group real -region LEFT block -5 -2 INF INF INF INF -region RIGHT block 2 5 INF INF INF INF -set region LEFT type 2 -Setting atom values ... - 108 settings made for type -set region RIGHT type 3 -Setting atom values ... - 108 settings made for type -set region LEFT charge -1. -Setting atom values ... - 108 settings made for charge -set region RIGHT charge 1. -Setting atom values ... - 108 settings made for charge -group NION region LEFT -108 atoms in group NION -group PION region RIGHT -108 atoms in group PION -neighbor 2. bin -########################################################################### -#fix EFIELD all efield $E 0.0 0.0 -########################################################################### -fix ATC real atc species_electrostatic Ar_species.mat -ATC: constructing electrostatic species coupling with parameter file Ar_species.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: WARNING: material units real do not match lammps - ATC: 1 materials defined from Ar_species.mat - ATC: creating fem_efield extrinsic model - ATC: WARNING: material units real do not match lammps - ATC: 1 materials defined from Ar_species.mat -fix_modify ATC add_species N group NION -fix_modify ATC add_species P group PION -fix_modify ATC include atomic_charge -fix_modify ATC internal_quadrature off -fix_modify ATC extrinsic short_range off -fix_modify ATC mesh create ${nx} 1 1 BOX p p p -fix_modify ATC mesh create 16 1 1 BOX p p p - ATC: created uniform mesh with 68 nodes, 16 unique nodes, and 16 elements -fix_modify ATC atom_element_map eulerian 1 -fix_modify ATC atom_weight multiscale -fix_modify ATC initial mass_density all 0. -#fix_modify ATC initial charge_density all 0. -fix_modify ATC initial electric_potential all 0. -fix_modify ATC mesh create_nodeset left_end -8.01 -7.99 -.1 .1 -.1 .1 - ATC: created nodeset left_end with 1 nodes -fix_modify ATC fix electric_potential left_end 0. -#fix_modify ATC mesh create_nodeset right_end 7.99 8.01 -.1 .1 -.1 .1 -#fix_modify ATC fix electric_potential right_end 0. -# quick test for charged surfaces -#fix_modify ATC mesh create_faceset left_end box -8 10 -10 10 -10 10 outward -#fix_modify ATC extrinsic fix_charge left_end 0. -fix_modify ATC add_species NION type 2 -fix_modify ATC add_species PION type 3 -########################################################################### -variable n equal count(real) -print "number of atoms: $n" -number of atoms: 576 -timestep 0.0005 -thermo 100 -compute Fn NION reduce sum fx -compute Fp PION reduce sum fx -thermo_style custom step etotal temp press pe c_Fn c_Fp -# initial thermo line should be: -#0 13699.992 0 12453927 13699.992 880.49388 -880.49388 -fix_modify ATC output opp_forceFE 100 text binary - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: -NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationNION -NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationPION -NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationN -NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationP -species_concentration : species_concentrationNION -species_concentration : species_concentrationPION -species_concentration : species_concentrationN -species_concentration : species_concentrationP - -run 1000 -Setting up run ... - ATC: WARNING: material: [ar] cannot find mass_density - ATC: WARNING: physics model: [species], material: [ar] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: all initial conditions for charge_density have not been defined and the undefined are assumed zero - ATC: WARNING: all initial conditions for species_concentration have not been defined and the undefined are assumed zero - ATC: WARNING: material: [ar] cannot find mass_density - ATC: WARNING: physics model: [species electrostatic], material: [ar] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 50.4595 Mbytes -Step TotEng Temp Press PotEng Fn Fp - 0 13699.992 0 12453927 13699.992 880.49388 -880.49388 - 100 18516.206 19920.46 14980264 17035.627 -29.468216 29.468216 - 200 18590.499 18996.496 15042503 17178.592 74.632418 -74.632418 - 300 16986.906 22207.446 13773775 15336.347 213.36855 -213.36855 - 400 17031.316 20483.897 13881842 15508.858 -1030.06 1030.06 - 500 18393.547 13569.054 15141293 17385.033 -881.32991 881.32991 - 600 17629.245 22129.326 14228700 15984.492 297.77405 -297.77405 - 700 17374.698 17398.728 14252085 16081.545 -1458.7112 1458.7112 - 800 17805.47 15491.378 14643513 16654.08 2644.7457 -2644.7457 - 900 20614.308 23711.81 16239209 18851.938 218.5282 -218.5282 - 1000 22067.741 26242.181 17175599 20117.302 -752.00587 752.00587 -Loop time of 3.62172 on 4 procs for 1000 steps with 576 atoms - -Pair time (%) = 1.48902 (41.1135) -Bond time (%) = 0.000212669 (0.00587205) -Neigh time (%) = 0.0337982 (0.933206) -Comm time (%) = 0.176507 (4.87357) -Outpt time (%) = 0.0090723 (0.250497) -Other time (%) = 1.91312 (52.8234) - -Nlocal: 144 ave 144 max 144 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 3096 ave 3096 max 3096 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 30906 ave 31490 max 30319 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 61812 ave 62964 max 60660 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 247248 -Ave neighs/atom = 429.25 -Ave special neighs/atom = 0 -Neighbor list builds = 7 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/fluids/poisson.screen b/examples/PACKAGES/atc/fluids/poisson.screen deleted file mode 100644 index df99061104a..00000000000 --- a/examples/PACKAGES/atc/fluids/poisson.screen +++ /dev/null @@ -1,260 +0,0 @@ -LAMMPS (30 Aug 2013) -units metal -variable E equal 20.0 -variable nx equal 32 -# allow charges -atom_style full -dielectric 1. -dimension 3 -boundary f p p -lattice fcc 4.08 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 4.08 4.08 4.08 -region BOX block 0 16 0 3 0 3 -create_box 1 BOX -Created orthogonal box = (0 0 0) to (65.28 12.24 12.24) - 4 by 1 by 1 MPI processor grid -create_atoms 1 region BOX -Created 576 atoms -pair_style lj/cut 13. -pair_coeff * * 0.2381 3.405 -mass * 39.948 -group real region BOX -576 atoms in group real -set group real charge 1 -Setting atom values ... - 576 settings made for charge -########################################################################### -#fix EFIELD all efield $E 0.0 0.0 -########################################################################### -fix ATC real atc species_electrostatic Ar_species.mat -ATC: constructing electrostatic species coupling with parameter file Ar_species.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: WARNING: material units real do not match lammps - ATC: 1 materials defined from Ar_species.mat - ATC: creating fem_efield extrinsic model - ATC: WARNING: material units real do not match lammps - ATC: 1 materials defined from Ar_species.mat -fix_modify ATC add_species ion type 1 ### <<<<< -#fix_modify ATC add_species REAL group real -fix_modify ATC include atomic_charge -fix_modify ATC internal_quadrature off -fix_modify ATC extrinsic short_range off -fix_modify ATC mesh create ${nx} 1 1 BOX f p p -fix_modify ATC mesh create 32 1 1 BOX f p p - ATC: created uniform mesh with 132 nodes, 33 unique nodes, and 32 elements -fix_modify ATC atom_element_map eulerian 1 -fix_modify ATC atom_weight multiscale -fix_modify ATC initial mass_density all 0. -#fix_modify ATC initial charge_density all 0. -########################################################################### -variable n equal count(real) -print "number of atoms: $n" -number of atoms: 576 -timestep 0.0 -thermo 1 -compute Fx real reduce sum fx -compute Fy real reduce sum fy -thermo_style custom step etotal temp press pe c_Fx c_Fy -fix_modify ATC output poissonFE 1 text binary - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: -NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationion -species_concentration : species_concentrationion - -# (1) all fixed -fix_modify ATC fix electric_potential all linear 0 0 0 $E 0 0 0 0 -fix_modify ATC fix electric_potential all linear 0 0 0 20 0 0 0 0 - ATC: created function : 0 + 20(x-0)+0(y-0)+0(z-0) -run 1 -Setting up run ... - ATC: WARNING: material: [ar] cannot find mass_density - ATC: WARNING: physics model: [species], material: [ar] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: all initial conditions for charge_density have not been defined and the undefined are assumed zero - ATC: WARNING: all initial conditions for species_concentration have not been defined and the undefined are assumed zero - ATC: WARNING: material: [ar] cannot find mass_density - ATC: WARNING: physics model: [species electrostatic], material: [ar] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 48.9866 Mbytes -Step TotEng Temp Press PotEng Fx Fy - 0 13388.811 0 12185513 13388.811 -11520 -5.4091662e-13 - 1 13388.811 0 12185513 13388.811 -11520 -5.4091662e-13 -Loop time of 0.00854391 on 4 procs for 1 steps with 576 atoms - -Pair time (%) = 0.00297153 (34.7795) -Bond time (%) = 7.7486e-07 (0.00906916) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000446737 (5.22872) -Outpt time (%) = 0.00115174 (13.4803) -Other time (%) = 0.00397313 (46.5024) - -Nlocal: 144 ave 144 max 144 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 3556 ave 4256 max 2856 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 58212 ave 63792 max 52524 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 116424 ave 127584 max 105264 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 465696 -Ave neighs/atom = 808.5 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -# (2) Dirichlet -# NOTE with correct density solution is very close -#fix_modify ATC fix charge_density all 0.0588951459091903 -fix_modify ATC unfix electric_potential all -fix_modify ATC mesh create_nodeset lbc 0.0 0.0 -INF INF -INF INF - ATC: created nodeset lbc with 1 nodes -fix_modify ATC mesh create_faceset lbc 0.0 INF -INF INF -INF INF - ATC: created faceset lbc with 1 faces -fix_modify ATC mesh create_faceset rbc -INF 16.0 -INF INF -INF INF - ATC: created faceset rbc with 1 faces -fix_modify ATC fix electric_potential lbc 100.0 -run 1 -Setting up run ... - ATC: WARNING: material: [ar] cannot find mass_density - ATC: WARNING: physics model: [species], material: [ar] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: material: [ar] cannot find mass_density - ATC: WARNING: physics model: [species electrostatic], material: [ar] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 48.9866 Mbytes -Step TotEng Temp Press PotEng Fx Fy - 1 13388.811 0 12185513 13388.811 -200361.27 6.719863e-13 - 2 13388.811 0 12185513 13388.811 -200361.27 6.719863e-13 -Loop time of 0.00797898 on 4 procs for 1 steps with 576 atoms - -Pair time (%) = 0.00296175 (37.1195) -Bond time (%) = 2.38419e-07 (0.00298809) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000458777 (5.74982) -Outpt time (%) = 0.000847757 (10.6249) -Other time (%) = 0.00371045 (46.5028) - -Nlocal: 144 ave 144 max 144 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 3556 ave 4256 max 2856 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 58212 ave 63792 max 52524 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 116424 ave 127584 max 105264 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 465696 -Ave neighs/atom = 808.5 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -# (3) Neumann -fix_modify ATC fix_flux electric_potential rbc 0.5 -run 1 -Setting up run ... - ATC: WARNING: material: [ar] cannot find mass_density - ATC: WARNING: physics model: [species], material: [ar] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: material: [ar] cannot find mass_density - ATC: WARNING: physics model: [species electrostatic], material: [ar] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 48.9866 Mbytes -Step TotEng Temp Press PotEng Fx Fy - 2 13388.811 0 12185513 13388.811 -252475.24 1.1650611e-12 - 3 13388.811 0 12185513 13388.811 -252475.24 1.1650611e-12 -Loop time of 0.00814193 on 4 procs for 1 steps with 576 atoms - -Pair time (%) = 0.0029577 (36.3268) -Bond time (%) = 2.98023e-07 (0.00366035) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000454485 (5.58203) -Outpt time (%) = 0.000847459 (10.4086) -Other time (%) = 0.00388199 (47.679) - -Nlocal: 144 ave 144 max 144 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 3556 ave 4256 max 2856 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 58212 ave 63792 max 52524 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 116424 ave 127584 max 105264 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 465696 -Ave neighs/atom = 808.5 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -# (4) Robin eps_1 phi'_1 = eps_2/L_2 (phi_{L_2} - phi) -fix_modify ATC unfix_flux electric_potential rbc -fix_modify ATC fix_robin electric_potential rbc 0.5 -0.00001 - ATC: created function : 0.5 + -1e-05*u -run 1 -Setting up run ... - ATC: WARNING: material: [ar] cannot find mass_density - ATC: WARNING: physics model: [species], material: [ar] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: material: [ar] cannot find mass_density - ATC: WARNING: physics model: [species electrostatic], material: [ar] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 48.9866 Mbytes -Step TotEng Temp Press PotEng Fx Fy - 3 13388.811 0 12185513 13388.811 -225709.12 9.1181426e-13 - 4 13388.811 0 12185513 13388.811 -225709.12 9.1181426e-13 -Loop time of 0.00825572 on 4 procs for 1 steps with 576 atoms - -Pair time (%) = 0.00296426 (35.9055) -Bond time (%) = 7.15256e-07 (0.00866376) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000457525 (5.54192) -Outpt time (%) = 0.000843704 (10.2196) -Other time (%) = 0.00398952 (48.3243) - -Nlocal: 144 ave 144 max 144 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 3556 ave 4256 max 2856 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 58212 ave 63792 max 52524 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 116424 ave 127584 max 105264 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 465696 -Ave neighs/atom = 808.5 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -# (5) Robins on the left and Robins on the right -fix_modify ATC unfix electric_potential lbc -fix_modify ATC fix_robin electric_potential rbc 0.01 -0.0001 - ATC: created function : 0.01 + -0.0001*u -fix_modify ATC fix_robin electric_potential lbc 0.01 -0.0001 - ATC: created function : 0.01 + -0.0001*u -run 1 -Setting up run ... - ATC: WARNING: material: [ar] cannot find mass_density - ATC: WARNING: physics model: [species], material: [ar] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: material: [ar] cannot find mass_density - ATC: WARNING: physics model: [species electrostatic], material: [ar] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 48.9866 Mbytes -Step TotEng Temp Press PotEng Fx Fy - 4 13388.811 0 12185513 13388.811 4.3291948e-09 -1.4571568e-12 - 5 13388.811 0 12185513 13388.811 4.3364707e-09 -1.4571568e-12 -Loop time of 0.00868404 on 4 procs for 1 steps with 576 atoms - -Pair time (%) = 0.00308079 (35.4764) -Bond time (%) = 2.38419e-07 (0.00274548) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000677586 (7.80265) -Outpt time (%) = 0.000885546 (10.1974) -Other time (%) = 0.00403988 (46.5208) - -Nlocal: 144 ave 144 max 144 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 3556 ave 4256 max 2856 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 58212 ave 63792 max 52524 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 116424 ave 127584 max 105264 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 465696 -Ave neighs/atom = 808.5 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -#fix_modify ATC fix charge_density all 0.0 -#run 1 diff --git a/examples/PACKAGES/atc/fluids/post_eq.init b/examples/PACKAGES/atc/fluids/post_eq.init deleted file mode 100644 index cb9810741c6..00000000000 --- a/examples/PACKAGES/atc/fluids/post_eq.init +++ /dev/null @@ -1,2601 +0,0 @@ -LAMMPS data file from restart file: timestep = 2000, procs = 1 - -1288 atoms - -2 atom types - --3.7835000000000001e+01 3.7835000000000001e+01 xlo xhi --1.6215000000000000e+01 1.6215000000000000e+01 ylo yhi --1.6215000000000000e+01 1.6215000000000000e+01 zlo zhi - -Masses - -1 39.95 -2 39.95 - -Pair Coeffs - -1 0.238 3.405 -2 0.238 3.405 - -Atoms - -1 1 -3.6483750000000001e+01 -1.4863750000000000e+01 -1.4863750000000000e+01 0 0 0 -2 1 -3.3781250000000000e+01 -1.2161250000000001e+01 -1.4863750000000000e+01 0 0 0 -3 1 -3.3781250000000000e+01 -1.4863750000000000e+01 -1.2161250000000001e+01 0 0 0 -4 1 -3.6483750000000001e+01 -1.2161250000000001e+01 -1.2161250000000001e+01 0 0 0 -9 1 -3.6483750000000001e+01 -9.4587500000000002e+00 -1.4863750000000000e+01 0 0 0 -10 1 -3.3781250000000000e+01 -6.7562499999999996e+00 -1.4863750000000000e+01 0 0 0 -11 1 -3.3781250000000000e+01 -9.4587500000000002e+00 -1.2161250000000001e+01 0 0 0 -12 1 -3.6483750000000001e+01 -6.7562499999999996e+00 -1.2161250000000001e+01 0 0 0 -49 1 -3.6483750000000001e+01 -1.4863750000000000e+01 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-2.2593815136237893e-03 1.2949819356340639e-03 -1.7728740803412248e-03 diff --git a/examples/PACKAGES/atc/fluids/shear_flow.screen b/examples/PACKAGES/atc/fluids/shear_flow.screen deleted file mode 100644 index d43a151c290..00000000000 --- a/examples/PACKAGES/atc/fluids/shear_flow.screen +++ /dev/null @@ -1,65 +0,0 @@ -LAMMPS (30 Aug 2013) -Reading data file ... - orthogonal box = (-37.835 -16.215 -16.215) to (37.835 16.215 16.215) - 4 by 1 by 1 MPI processor grid - 1288 atoms - 1288 velocities -Lattice spacing in x,y,z = 5.405 5.405 5.405 -1000 atoms in group internal -288 atoms in group ghost -Lattice spacing in x,y,z = 5.405 5.405 5.405 -ATC: constructing viscous/shear coupling with parameter file Ar_viscosity.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 1 materials defined from Ar_viscosity.mat - ATC: created uniform mesh with 28 nodes, 7 unique nodes, and 6 elements - ATC: created elementset rbc with 1 elements - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -Setting up run ... - ATC: WARNING: all initial conditions for velocity have not been defined and the undefined are assumed zero -Memory usage per processor = 22.1391 Mbytes -Step CPU TotEng PotEng Temp - 0 0 -1119.8507 -1407.9617 96.655262 - 100 0.45 -1119.83 -1407.8271 96.617057 - 200 0.9 -1119.801 -1400.4751 94.160328 - 300 1.4 -1119.7243 -1410.8861 97.67875 - 400 1.8 -1119.6585 -1408.2541 96.817832 - 500 2.3 -1119.6526 -1408.5674 96.92494 - 600 2.7 -1119.6342 -1408.633 96.953119 - 700 3.2 -1119.5363 -1418.9222 100.43776 - 800 3.6 -1119.436 -1415.3458 99.271609 - 900 4.1 -1119.2691 -1417.3977 100.01597 - 1000 4.6 -1119.1088 -1413.6621 98.816536 - 1100 5.1 -1118.9641 -1411.446 98.121631 - 1200 5.5 -1118.8394 -1421.816 101.64237 - 1300 6 -1118.7366 -1420.5197 101.242 - 1400 6.5 -1118.6053 -1425.0807 102.81614 - 1500 6.9 -1118.4749 -1425.0429 102.84719 - 1600 7.4 -1118.3705 -1423.1478 102.24647 - 1700 7.9 -1118.2462 -1423.617 102.44557 - 1800 8.4 -1118.1114 -1423.039 102.29689 - 1900 8.9 -1117.9924 -1426.4671 103.48688 - 2000 9.4 -1117.8331 -1428.4478 104.20478 -Loop time of 9.35532 on 4 procs for 2000 steps with 1288 atoms - -Pair time (%) = 4.27875 (45.7361) -Neigh time (%) = 1.86423 (19.9269) -Comm time (%) = 1.39071 (14.8655) -Outpt time (%) = 0.00634527 (0.0678253) -Other time (%) = 1.81528 (19.4037) - -Nlocal: 322 ave 345 max 307 min -Histogram: 1 1 0 1 0 0 0 0 0 1 -Nghost: 3366.75 ave 4147 max 2571 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 60292 ave 74500 max 48658 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -FullNghs: 120584 ave 149012 max 97293 min -Histogram: 2 0 0 0 0 0 0 1 0 1 - -Total # of neighbors = 482336 -Ave neighs/atom = 374.484 -Neighbor list builds = 200 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/fluids/shear_no_atoms.screen b/examples/PACKAGES/atc/fluids/shear_no_atoms.screen deleted file mode 100644 index ed452f055a0..00000000000 --- a/examples/PACKAGES/atc/fluids/shear_no_atoms.screen +++ /dev/null @@ -1,91 +0,0 @@ -LAMMPS (30 Aug 2013) -Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 -Created orthogonal box = (-79.3701 0 0) to (79.3701 1.5874 1.5874) - 4 by 1 by 1 MPI processor grid -Lattice spacing in x,y,z = 0.904527 0.904527 0.904527 -ATC: constructing viscous/shear coupling with parameter file Ar_visc_no_atoms.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: computed mass density : 215.93 - ATC: WARNING: material units real do not match lammps - ATC: 1 materials defined from Ar_visc_no_atoms.mat - ATC: created uniform mesh with 52 nodes, 13 unique nodes, and 12 elements - ATC: created nodeset rbc with 1 nodes - ATC: created nodeset lbc with 1 nodes - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -Setting up run ... -Memory usage per processor = 0.432259 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 0 0 0 0 - 100 0 0 0 0 0 - 200 0 0 0 0 0 - 300 0 0 0 0 0 - 400 0 0 0 0 0 - 500 0 0 0 0 0 - 600 0 0 0 0 0 - 700 0 0 0 0 0 - 800 0 0 0 0 0 - 900 0 0 0 0 0 - 1000 0 0 0 0 0 - 1100 0 0 0 0 0 - 1200 0 0 0 0 0 - 1300 0 0 0 0 0 - 1400 0 0 0 0 0 - 1500 0 0 0 0 0 - 1600 0 0 0 0 0 - 1700 0 0 0 0 0 - 1800 0 0 0 0 0 - 1900 0 0 0 0 0 - 2000 0 0 0 0 0 - 2100 0 0 0 0 0 - 2200 0 0 0 0 0 - 2300 0 0 0 0 0 - 2400 0 0 0 0 0 - 2500 0 0 0 0 0 - 2600 0 0 0 0 0 - 2700 0 0 0 0 0 - 2800 0 0 0 0 0 - 2900 0 0 0 0 0 - 3000 0 0 0 0 0 - 3100 0 0 0 0 0 - 3200 0 0 0 0 0 - 3300 0 0 0 0 0 - 3400 0 0 0 0 0 - 3500 0 0 0 0 0 - 3600 0 0 0 0 0 - 3700 0 0 0 0 0 - 3800 0 0 0 0 0 - 3900 0 0 0 0 0 - 4000 0 0 0 0 0 - 4100 0 0 0 0 0 - 4200 0 0 0 0 0 - 4300 0 0 0 0 0 - 4400 0 0 0 0 0 - 4500 0 0 0 0 0 - 4600 0 0 0 0 0 - 4700 0 0 0 0 0 - 4800 0 0 0 0 0 - 4900 0 0 0 0 0 - 5000 0 0 0 0 0 -Loop time of 6.00257 on 4 procs for 5000 steps with 0 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00341374 (0.0568713) -Outpt time (%) = 0.015508 (0.258356) -Other time (%) = 5.98365 (99.6848) - -Nlocal: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/fluids/temp.init b/examples/PACKAGES/atc/fluids/temp.init deleted file mode 100644 index a635d54a567..00000000000 --- a/examples/PACKAGES/atc/fluids/temp.init +++ /dev/null @@ -1,2601 +0,0 @@ -LAMMPS data file from restart file: timestep = 0, procs = 1 - -1288 atoms - -2 atom types - --3.7835000000000001e+01 3.7835000000000001e+01 xlo xhi --1.6215000000000000e+01 1.6215000000000000e+01 ylo yhi --1.6215000000000000e+01 1.6215000000000000e+01 zlo zhi - -Masses - -1 39.95 -2 39.95 - -Pair Coeffs - -1 0.238 3.405 -2 0.238 3.405 - -Atoms - -1 1 -3.6483750000000001e+01 -1.4863750000000000e+01 -1.4863750000000000e+01 0 0 0 -2 1 -3.3781250000000000e+01 -1.2161250000000001e+01 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-7.3314790472469318e-02 2.4656685757843895e+00 -1863 7.2375999876253172e-01 2.7676370901574407e+00 1.4044820445517183e-02 -1858 -9.1673715697103697e-01 2.6241639124609533e+00 -5.1483231481547120e+00 -1878 1.7412388316080725e+00 -1.7486928888837217e-01 -2.1531332040266680e+00 -1934 1.4551175857090461e+00 3.0407382460095844e+00 6.3262511878527927e-01 diff --git a/examples/PACKAGES/atc/hardy/consistency.screen b/examples/PACKAGES/atc/hardy/consistency.screen deleted file mode 100644 index 45ec10d3d3e..00000000000 --- a/examples/PACKAGES/atc/hardy/consistency.screen +++ /dev/null @@ -1,11 +0,0 @@ -No protocol specified --------------------------------------------------------------------------- -mpirun was unable to launch the specified application as it could not access -or execute an executable: - -Executable: ../../../lmp_openmpi -Node: mithrandir - -while attempting to start process rank 0. --------------------------------------------------------------------------- -4 total processes failed to start diff --git a/examples/PACKAGES/atc/hardy/eam_kernel_convergence.screen b/examples/PACKAGES/atc/hardy/eam_kernel_convergence.screen deleted file mode 100644 index 45ec10d3d3e..00000000000 --- a/examples/PACKAGES/atc/hardy/eam_kernel_convergence.screen +++ /dev/null @@ -1,11 +0,0 @@ -No protocol specified --------------------------------------------------------------------------- -mpirun was unable to launch the specified application as it could not access -or execute an executable: - -Executable: ../../../lmp_openmpi -Node: mithrandir - -while attempting to start process rank 0. --------------------------------------------------------------------------- -4 total processes failed to start diff --git a/examples/PACKAGES/atc/hardy/eam_unistrain_cell.screen b/examples/PACKAGES/atc/hardy/eam_unistrain_cell.screen deleted file mode 100644 index 45ec10d3d3e..00000000000 --- a/examples/PACKAGES/atc/hardy/eam_unistrain_cell.screen +++ /dev/null @@ -1,11 +0,0 @@ -No protocol specified --------------------------------------------------------------------------- -mpirun was unable to launch the specified application as it could not access -or execute an executable: - -Executable: ../../../lmp_openmpi -Node: mithrandir - -while attempting to start process rank 0. --------------------------------------------------------------------------- -4 total processes failed to start diff --git a/examples/PACKAGES/atc/hardy/eam_unistrain_mesh.screen b/examples/PACKAGES/atc/hardy/eam_unistrain_mesh.screen deleted file mode 100644 index 45ec10d3d3e..00000000000 --- a/examples/PACKAGES/atc/hardy/eam_unistrain_mesh.screen +++ /dev/null @@ -1,11 +0,0 @@ -No protocol specified --------------------------------------------------------------------------- -mpirun was unable to launch the specified application as it could not access -or execute an executable: - -Executable: ../../../lmp_openmpi -Node: mithrandir - -while attempting to start process rank 0. --------------------------------------------------------------------------- -4 total processes failed to start diff --git a/examples/PACKAGES/atc/hardy/eam_unistrain_qcylinder.screen b/examples/PACKAGES/atc/hardy/eam_unistrain_qcylinder.screen deleted file mode 100644 index 45ec10d3d3e..00000000000 --- a/examples/PACKAGES/atc/hardy/eam_unistrain_qcylinder.screen +++ /dev/null @@ -1,11 +0,0 @@ -No protocol specified --------------------------------------------------------------------------- -mpirun was unable to launch the specified application as it could not access -or execute an executable: - -Executable: ../../../lmp_openmpi -Node: mithrandir - -while attempting to start process rank 0. --------------------------------------------------------------------------- -4 total processes failed to start diff --git a/examples/PACKAGES/atc/hardy/eam_unistrain_qsphere.screen b/examples/PACKAGES/atc/hardy/eam_unistrain_qsphere.screen deleted file mode 100644 index 45ec10d3d3e..00000000000 --- a/examples/PACKAGES/atc/hardy/eam_unistrain_qsphere.screen +++ /dev/null @@ -1,11 +0,0 @@ -No protocol specified --------------------------------------------------------------------------- -mpirun was unable to launch the specified application as it could not access -or execute an executable: - -Executable: ../../../lmp_openmpi -Node: mithrandir - -while attempting to start process rank 0. --------------------------------------------------------------------------- -4 total processes failed to start diff --git a/examples/PACKAGES/atc/hardy/eam_unistrain_step.screen b/examples/PACKAGES/atc/hardy/eam_unistrain_step.screen deleted file mode 100644 index 45ec10d3d3e..00000000000 --- a/examples/PACKAGES/atc/hardy/eam_unistrain_step.screen +++ /dev/null @@ -1,11 +0,0 @@ -No protocol specified --------------------------------------------------------------------------- -mpirun was unable to launch the specified application as it could not access -or execute an executable: - -Executable: ../../../lmp_openmpi -Node: mithrandir - -while attempting to start process rank 0. --------------------------------------------------------------------------- -4 total processes failed to start diff --git a/examples/PACKAGES/atc/hardy/eam_volume_stretch.screen b/examples/PACKAGES/atc/hardy/eam_volume_stretch.screen deleted file mode 100644 index 45ec10d3d3e..00000000000 --- a/examples/PACKAGES/atc/hardy/eam_volume_stretch.screen +++ /dev/null @@ -1,11 +0,0 @@ -No protocol specified --------------------------------------------------------------------------- -mpirun was unable to launch the specified application as it could not access -or execute an executable: - -Executable: ../../../lmp_openmpi -Node: mithrandir - -while attempting to start process rank 0. --------------------------------------------------------------------------- -4 total processes failed to start diff --git a/examples/PACKAGES/atc/hardy/eshelby_static.screen b/examples/PACKAGES/atc/hardy/eshelby_static.screen deleted file mode 100644 index 45ec10d3d3e..00000000000 --- a/examples/PACKAGES/atc/hardy/eshelby_static.screen +++ /dev/null @@ -1,11 +0,0 @@ -No protocol specified --------------------------------------------------------------------------- -mpirun was unable to launch the specified application as it could not access -or execute an executable: - -Executable: ../../../lmp_openmpi -Node: mithrandir - -while attempting to start process rank 0. --------------------------------------------------------------------------- -4 total processes failed to start diff --git a/examples/PACKAGES/atc/hardy/in.consistency b/examples/PACKAGES/atc/hardy/in.consistency deleted file mode 100644 index 75ceeef2861..00000000000 --- a/examples/PACKAGES/atc/hardy/in.consistency +++ /dev/null @@ -1,60 +0,0 @@ -# This test compares the thermodynamic consistency of the stress, displacement_gradient -# and internal energy density as calculated with the Hardy/field method. -# -# we should see: -# * H = Grad u exact except at the free boundaries where we get u at CM != node -# * \Delta W / \Delta F = P converging with smaller load step / dt -# since W and P are consistent via the balance laws thanks to Hard -echo both -units metal -atom_style atomic -variable L equal 16 -variable E equal 8 -# create domain -lattice fcc 3.615 origin 0.25 0.25 0.25 -region mdRegion block 0 $L -3 3 -3 3 -boundary p p p -create_box 1 mdRegion -# create atoms -create_atoms 1 region mdRegion -mass 1 63.550 -group internal region mdRegion -# specify inter-atomic potential -pair_style eam -pair_coeff * * ../../../../potentials/Cu_u3.eam -# specify neighbor/re-neighboring parameters -neighbor 0.3 bin -#neigh_modify every 10 delay 0 check no -neigh_modify delay 10000 check no -min_modify line quadratic -minimize 1.e-10 1.e-10 100000 1000000 -# ID group atc PhysicsType ParameterFile -fix AtC internal atc field -fix_modify AtC mesh create $E 1 1 mdRegion f p p -fix_modify AtC fields none -fix_modify AtC fields add mass_density displacement stress internal_energy eshelby_stress temperature -fix_modify AtC gradients add displacement -fix_modify AtC set reference_potential_energy -#fix_modify AtC hardy_reset 1 -# output -thermo 10 -thermo_style custom step pe ke press lx ly lz -fix_modify AtC output consistencyFE 1 text tensor_components -# displace atoms -# NOTE we need to figure out how to output post minimize w/o a "run" -# or try to interface with "dump" -# this is fine, no integrator is being used -timestep 0.0 -# initial before minimization? -run 1 -# increment -variable n equal 10 -variable i loop $n -# NOTE this does not generate KE -label loop_i - change_box all x scale 1.001 remap - minimize 1.e-10 1.e-10 100000 1000000 - velocity all set 0 0 0 - run 1 -next i -jump in.consistency loop_i diff --git a/examples/PACKAGES/atc/hardy/in.eam_kernel_convergence b/examples/PACKAGES/atc/hardy/in.eam_kernel_convergence deleted file mode 100644 index 5961f768a82..00000000000 --- a/examples/PACKAGES/atc/hardy/in.eam_kernel_convergence +++ /dev/null @@ -1,51 +0,0 @@ -# This test examines the convergence of the Hardy localization (kernel) function -# with respect to its range for the calculation of stress. -echo both -log eam_kernel_convergence.log -units metal -dimension 3 -boundary p p p -atom_style atomic -# create system -variable a equal 4.08 -lattice fcc $a -region SYSTEM block -6 6 -6 6 -6 6 -create_box 1 SYSTEM -create_atoms 1 region SYSTEM -mass 1 196.97 -group internal region SYSTEM -# n-th shell at sqrt(n/2) * a for FCC -# distances 1:2.9 2:4.1 3:5.1 4:5.8 5:6.5 -# counts 1:12:12 2:6:18 3:24:42 4:12:54 5:24:78 -pair_style eam -pair_coeff * * ../../../../potentials/Au_u3.eam -# specify neighbor/re-neighboring parameters -neighbor 0.3 bin -neigh_modify delay 1000000 -thermo 10 -thermo_style custom step ke pe pxx pyy pzz pxy -timestep 0.0 -reset_timestep 0 -velocity all set 0.0 0.0 0.0 sum no units box -fix ATC internal atc hardy -fix_modify ATC mesh create 1 1 1 SYSTEM p p p -fix_modify ATC fields none -fix_modify ATC fields add mass_density stress number_density -##fix_modify ATC set reference_potential_energy -fix_modify ATC output eam_kernel_convergenceFE 1 text tensor_components -##fix_modify ATC on_the_fly kernel on ## NOTE HACK REJ 8Jan13 temporary -##fix_modify ATC on_the_fly bond on - -# relative to a -variable d equal 0.1 -variable n equal 60 -variable i loop $n -label loop_i - variable R equal $i*$d - variable Ra equal $R*$a - fix_modify ATC kernel quartic_sphere ${Ra} -# initial (1) -run 1 -# increment (2) -next i -jump in.eam_kernel_convergence loop_i diff --git a/examples/PACKAGES/atc/hardy/in.eam_unistrain_cell b/examples/PACKAGES/atc/hardy/in.eam_unistrain_cell deleted file mode 100644 index e250551da9a..00000000000 --- a/examples/PACKAGES/atc/hardy/in.eam_unistrain_cell +++ /dev/null @@ -1,45 +0,0 @@ -# This test calculates several Hardy fields for a system subjected to -# unaxial strain using the "cell" Hardy localization function. -units metal -atom_style atomic -# create domain -lattice fcc 3.615 origin 0.25 0.25 0.25 -region simRegion block -18 18 -3 3 -3 3 -region feRegion block -18 18 -3 3 -3 3 -boundary f p p -create_box 1 simRegion -# create atoms -region mdRegion block -17 17 -3 3 -3 3 -create_atoms 1 region mdRegion -mass 1 63.550 -# specify interal atoms -region mdInternal block -16 16 -3 3 -3 3 -group internal region mdInternal -# specify inter-atomic potential -pair_style eam -pair_coeff * * ../../../../potentials/Cu_u3.eam -# specify neighbor/re-neighboring parameters -neighbor 0.3 bin -neigh_modify every 10 delay 0 check no -# setup thermal output -thermo 10 -thermo_style custom step pe ke press lx ly lz -# ID group atc PhysicsType ParameterFile -fix AtC internal atc hardy -fix_modify AtC kernel cell 7.23 7.23 7.23 -# fix_modify AtC atom_element_map eulerian 1 -fix_modify AtC fields none -fix_modify AtC fields add mass_density displacement stress internal_energy -fix_modify AtC gradients add displacement -# fix_modify AtC on_the_fly kernel on -# fix_modify AtC on_the_fly bond on -# ID part keywords nx ny nz region -fix_modify AtC mesh create 9 1 1 feRegion f p p -fix_modify AtC mesh lammps_partition -# equilibrate MD field -timestep 0.001 -reset_timestep 0 -run 1 -displace_atoms all ramp x -0.6507 0.6507 x -65.07 65.07 -fix_modify AtC output eam_unistrain_cellFE 1 text tensor_components -run 1 diff --git a/examples/PACKAGES/atc/hardy/in.eam_unistrain_mesh b/examples/PACKAGES/atc/hardy/in.eam_unistrain_mesh deleted file mode 100644 index baf3e6e4b35..00000000000 --- a/examples/PACKAGES/atc/hardy/in.eam_unistrain_mesh +++ /dev/null @@ -1,47 +0,0 @@ -# This test calculates several Hardy fields for a system subjected to -# unaxial strain for the "field" option of using the mesh's shape functions -# as the Hardy localization function. -echo both -log eam_unistrain_mesh -units metal -atom_style atomic -# create domain -lattice fcc 3.615 origin 0.25 0.25 0.25 -region simRegion block -18 18 -3 3 -3 3 -region feRegion block -18 18 -3 3 -3 3 -boundary f p p -create_box 1 simRegion -# create atoms -region mdRegion block -17 17 -3 3 -3 3 -create_atoms 1 region mdRegion -mass 1 63.550 -atom_modify sort 0 1 -# specify interal atoms -region mdInternal block -16 16 -3 3 -3 3 -group internal region mdInternal -# specify inter-atomic potential -pair_style eam -pair_coeff * * ../../../../potentials/Cu_u3.eam -# specify neighbor/re-neighboring parameters -neighbor 0.3 bin -neigh_modify every 10 delay 0 check no -# setup thermal output -thermo 10 -thermo_style custom step pe ke press lx ly lz -# ID group atc PhysicsType ParameterFile -fix AtC internal atc field -# fix_modify AtC atom_element_map eulerian 1 -fix_modify AtC fields none -fix_modify AtC fields add mass_density displacement stress internal_energy -fix_modify AtC gradients add displacement -fix_modify AtC fields add rotation stretch -# fix_modify AtC on_the_fly kernel on -# ID part keywords nx ny nz region -fix_modify AtC mesh create 9 1 1 feRegion f p p -#fix_modify AtC mesh data_decomposition -timestep 0.001 -reset_timestep 0 -run 1 -displace_atoms all ramp x -0.6507 0.6507 x -65.07 65.07 -fix_modify AtC output eam_unistrain_meshFE 1 text tensor_components -run 1 diff --git a/examples/PACKAGES/atc/hardy/in.eam_unistrain_qcylinder b/examples/PACKAGES/atc/hardy/in.eam_unistrain_qcylinder deleted file mode 100644 index 83be2924779..00000000000 --- a/examples/PACKAGES/atc/hardy/in.eam_unistrain_qcylinder +++ /dev/null @@ -1,44 +0,0 @@ -# This test calculates several Hardy fields for a system subjected to -# unaxial strain using the "quartic_cylinder" Hardy localization function. -units metal -atom_style atomic -# create domain -lattice fcc 3.615 origin 0.25 0.25 0.25 -region simRegion block -18 18 -3 3 -3 3 -region feRegion block -18 18 -3 3 -3 3 -boundary f p p -create_box 1 simRegion -# create atoms -region mdRegion block -17 17 -3 3 -3 3 -create_atoms 1 region mdRegion -mass 1 63.550 -# specify interal atoms -region mdInternal block -16 16 -3 3 -3 3 -group internal region mdInternal -# specify inter-atomic potential -pair_style eam -pair_coeff * * ../../../../potentials/Cu_u3.eam -# specify neighbor/re-neighboring parameters -neighbor 0.3 bin -neigh_modify every 10 delay 0 check no -# setup thermal output -thermo 10 -thermo_style custom step pe ke press lx ly lz -# ID group atc PhysicsType ParameterFile -fix AtC internal atc hardy -fix_modify AtC kernel quartic_cylinder 9.0375 -# fix_modify AtC atom_element_map eulerian 1 -fix_modify AtC fields none -fix_modify AtC fields add mass_density displacement stress internal_energy -fix_modify AtC gradients add displacement -# fix_modify AtC on_the_fly kernel on -# fix_modify AtC on_the_fly bond on -# ID part keywords nx ny nz region -fix_modify AtC mesh create 9 1 1 feRegion f p p -# equilibrate MD field -timestep 0.001 -reset_timestep 0 -run 1 -displace_atoms all ramp x -0.6507 0.6507 x -65.07 65.07 -fix_modify AtC output eam_unistrain_qcylinderFE 1 text -run 1 diff --git a/examples/PACKAGES/atc/hardy/in.eam_unistrain_qsphere b/examples/PACKAGES/atc/hardy/in.eam_unistrain_qsphere deleted file mode 100644 index 6d0e5ceff82..00000000000 --- a/examples/PACKAGES/atc/hardy/in.eam_unistrain_qsphere +++ /dev/null @@ -1,44 +0,0 @@ -# This test calculates several Hardy fields for a system subjected to -# unaxial strain using the "quartic_sphere" Hardy localization function. -units metal -atom_style atomic -# create domain -lattice fcc 3.615 origin 0.25 0.25 0.25 -region simRegion block -18 18 -3 3 -3 3 -region feRegion block -18 18 -3 3 -3 3 -boundary f p p -create_box 1 simRegion -# create atoms -region mdRegion block -17 17 -3 3 -3 3 -create_atoms 1 region mdRegion -mass 1 63.550 -# specify interal atoms -region mdInternal block -16 16 -3 3 -3 3 -group internal region mdInternal -# specify inter-atomic potential -pair_style eam -pair_coeff * * ../../../../potentials/Cu_u3.eam -# specify neighbor/re-neighboring parameters -neighbor 0.3 bin -neigh_modify every 10 delay 0 check no -# setup thermal output -thermo 10 -thermo_style custom step pe ke press lx ly lz -# ID group atc PhysicsType ParameterFile -fix AtC internal atc hardy -fix_modify AtC kernel quartic_sphere 9.0375 -# fix_modify AtC atom_element_map eulerian 1 -fix_modify AtC fields none -fix_modify AtC fields add mass_density displacement stress internal_energy -fix_modify AtC gradients add displacement -fix_modify AtC on_the_fly kernel on -# fix_modify AtC on_the_fly bond on -# ID part keywords nx ny nz region -fix_modify AtC mesh create 9 1 1 feRegion f p p -# equilibrate MD field -timestep 0.001 -reset_timestep 0 -run 1 -displace_atoms all ramp x -0.6507 0.6507 x -65.07 65.07 -fix_modify AtC output eam_unistrain_qsphereFE 1 text -run 1 diff --git a/examples/PACKAGES/atc/hardy/in.eam_unistrain_step b/examples/PACKAGES/atc/hardy/in.eam_unistrain_step deleted file mode 100644 index 70014b0c9c8..00000000000 --- a/examples/PACKAGES/atc/hardy/in.eam_unistrain_step +++ /dev/null @@ -1,45 +0,0 @@ -# This test calculates several Hardy fields for a system subjected to -# unaxial strain using the "step" Hardy localization function. -echo both -units metal -atom_style atomic -# create domain -lattice fcc 3.615 origin 0.25 0.25 0.25 -region simRegion block -18 18 -3 3 -3 3 -region feRegion block -18 18 -3 3 -3 3 -boundary f p p -create_box 1 simRegion -# create atoms -region mdRegion block -17 17 -3 3 -3 3 -create_atoms 1 region mdRegion -mass 1 63.550 -# specify interal atoms -region mdInternal block -16 16 -3 3 -3 3 -group internal region mdInternal -# specify inter-atomic potential -pair_style eam -pair_coeff * * ../../../../potentials/Cu_u3.eam -# specify neighbor/re-neighboring parameters -neighbor 0.3 bin -neigh_modify every 10 delay 0 check no -# setup thermal output -thermo 10 -thermo_style custom step pe ke press lx ly lz -# ID group atc PhysicsType ParameterFile -fix AtC internal atc hardy -fix_modify AtC kernel step 9.0375 -# fix_modify AtC atom_element_map eulerian 1 -fix_modify AtC fields none -fix_modify AtC fields add mass_density displacement stress internal_energy -fix_modify AtC gradients add displacement -# fix_modify AtC on_the_fly kernel on -# fix_modify AtC on_the_fly bond on -# ID part keywords nx ny nz region -fix_modify AtC mesh create 9 1 1 feRegion f p p -# equilibrate MD field -timestep 0.001 -reset_timestep 0 -run 1 -displace_atoms all ramp x -0.6507 0.6507 x -65.07 65.07 -fix_modify AtC output eam_unistrain_stepFE 1 text -run 1 diff --git a/examples/PACKAGES/atc/hardy/in.eam_volume_stretch b/examples/PACKAGES/atc/hardy/in.eam_volume_stretch deleted file mode 100644 index 53d95b88308..00000000000 --- a/examples/PACKAGES/atc/hardy/in.eam_volume_stretch +++ /dev/null @@ -1,46 +0,0 @@ -# This test calculates Hardy fields for a system subjected -# to a volumetric stretch. -echo both -units metal -atom_style atomic -# create domain -lattice fcc 3.615 origin 0.25 0.25 0.25 -region simRegion block -3 3 -3 3 -3 3 -region feRegion block -3 3 -3 3 -3 3 -region mdRegion block -3 3 -3 3 -3 3 -region mdInternal block -3 3 -3 3 -3 3 -boundary p p p -create_box 1 simRegion -# create atoms -create_atoms 1 region mdRegion -mass 1 63.550 -# specify interal atoms -group internal region mdInternal -# specify inter-atomic potential -pair_style eam -pair_coeff * * ../../../../potentials/Cu_u3.eam -# specify neighbor/re-neighboring parameters -neighbor 0.3 bin -neigh_modify every 10 delay 0 check no -# setup thermal output -thermo 10 -thermo_style custom step pe ke press lx ly lz -# time integrator -# fix NVE all nve -# ID group atc PhysicsType ParameterFile -fix AtC internal atc field -fix_modify AtC fields none -fix_modify AtC fields add mass_density -fix_modify AtC fields add internal_energy -fix_modify AtC fields add stress -# ID part keywords nx ny nz region -fix_modify AtC mesh create 2 2 2 feRegion p p p -log eam_volume_stretch.log -# equilibrate MD field -timestep 0.0 # 0.001 -reset_timestep 0 -run 1 -# stretch system -change_box all x scale 1.001 y scale 1.001 z scale 1.001 remap -fix_modify AtC output eam_volume_stretchFE 1 text tensor_components -run 1 diff --git a/examples/PACKAGES/atc/hardy/in.eshelby_static b/examples/PACKAGES/atc/hardy/in.eshelby_static deleted file mode 100644 index b00dcd11854..00000000000 --- a/examples/PACKAGES/atc/hardy/in.eshelby_static +++ /dev/null @@ -1,132 +0,0 @@ -# This test calculates the J-integral for a sequence of different loads -# for a system with a crack tip. -# -# loops around crack and one around undefected material -# loop 0 - does not include crack -# loop 1 - smallest contour around left crack tip -# loop 2 - medium contour around left crack tip -# loop 3 - largest contour around left crack tip -# loop 4 - medium contour around right crack tip -#for Lennard-Jones potential for gold: -# surface energy (gamma) of 0.1599 eV/Å^2 = 2.56191 J/m2. -# 2*gamma = 0.3198 eV/Å^2 = 5.12382 J/m2 -# using the internal nktv2p conversion factor, -# the units of eshelby_stress are eV/Å^3, and -# the resulting boundary integral is eV/Å since we also include thickness (a -# boundary surface area rather than a periphery). If we multiply the 2*gamma -# quantity times the thickness t = 3*4.08 = 12.24 Å, we obtain 2*gamma*t = -# 3.914352 eV/Å, which agrees with the mesh calculation. -echo both -log eshelby_static.log -units metal -dimension 3 -boundary p p p -atom_style atomic -# create system -#lattice fcc 3.615 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 -#lattice fcc 3.615 origin 0.2 0.2 0.2 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 -lattice fcc 4.08 origin 0.25 0.25 0.25 -region SYSTEM block -10 10 -10 10 0 3 -region UPPER block -10 10 0 10 0 3 -region LOWER block -10 0 -10 10 0 3 -create_box 1 SYSTEM -create_atoms 1 region SYSTEM -mass 1 63.55 -group internal region SYSTEM -group upper region UPPER -group lower region LOWER -#pair_style eam -#pair_coeff * * ../../../../potentials/Cu_u3.eam -#pair_style lj/smooth 8.0 10.0 -#pair_coeff * * 10.0 1.5 -pair_style lj/smooth/linear 5.456108274435118 -pair_coeff * * 0.7242785984051078 2.598146797350056 -# define region -region abovecrack block -2.01 2.01 0 8 INF INF units lattice -group abovecrack region abovecrack -region belowcrack block -2.01 2.01 -8 0 INF INF units lattice -group belowcrack region belowcrack -neighbor 1.0 bin -neigh_modify delay 1000000 -neigh_modify exclude group abovecrack belowcrack -thermo 10 -compute_modify thermo_temp extra/dof 0 -region FORCECHECK block -6 0 6 10 0 3 -group FORCECHECK region FORCECHECK -compute fxsum FORCECHECK reduce sum fx -compute fysum FORCECHECK reduce sum fy -compute fzsum FORCECHECK reduce sum fz -thermo_style custom step ke pe press c_fxsum c_fysum c_fzsum -thermo_modify format 1 %4i format 2 %3.1g format 3 %20.16g -timestep 0.0 -# (1) minimize the system to get a relaxed configuration -min_modify line quadratic -variable tol equal 1.e-11 -minimize 0.0 ${tol} 100000 1000000 -write_restart eshelby.restart -# (2) pull crack apart -reset_timestep 0 -fix PK1 internal atc field -# NOTE tune this relative to lattice size -fix_modify PK1 mesh create 10 10 1 SYSTEM p f p -fix_modify PK1 fields none -fix_modify PK1 fields add mass_density internal_energy temperature stress displacement -fix_modify PK1 fields add eshelby_stress transformed_stress -fix_modify PK1 gradients add displacement -fix_modify PK1 set reference_potential_energy -fix_modify PK1 output eshelby_staticFE 1 text binary tensor_components -#fix_modify PK1 on_the_fly -#-- make concentric loops around one/both of the crack tips -#-- & another around undefected material (loop0) -fix_modify PK1 mesh create_faceset loop0 box -6 0 6 10 -INF INF outward -fix_modify PK1 output boundary_integral eshelby_stress faceset loop0 -fix_modify PK1 output boundary_integral stress faceset loop0 -fix_modify PK1 output boundary_integral internal_energy faceset loop0 -#fix_modify PK1 output boundary_integral displacement_gradient faceset loop0 -fix_modify PK1 mesh create_faceset loop1 box -6 0 -2 2 -INF INF outward -fix_modify PK1 output boundary_integral eshelby_stress faceset loop1 -fix_modify PK1 output boundary_integral stress faceset loop1 -fix_modify PK1 output boundary_integral internal_energy faceset loop1 -#fix_modify PK1 output boundary_integral displacement_gradient faceset loop1 -fix_modify PK1 mesh create_faceset loop2 box -8 0 -4 4 -INF INF outward -fix_modify PK1 output boundary_integral eshelby_stress faceset loop2 -fix_modify PK1 output boundary_integral stress faceset loop2 -fix_modify PK1 output boundary_integral internal_energy faceset loop2 -#fix_modify PK1 output boundary_integral displacement_gradient faceset loop2 -fix_modify PK1 mesh create_faceset loop3 box -10 0 -6 6 -INF INF outward -fix_modify PK1 output boundary_integral eshelby_stress faceset loop3 -fix_modify PK1 output boundary_integral stress faceset loop3 -fix_modify PK1 output boundary_integral internal_energy faceset loop3 -#fix_modify PK1 output boundary_integral displacement_gradient faceset loop3 -fix_modify PK1 mesh create_faceset loop4 box 0 8 -6 6 -INF INF outward -fix_modify PK1 output boundary_integral eshelby_stress faceset loop4 -fix_modify PK1 output boundary_integral stress faceset loop4 -fix_modify PK1 output boundary_integral internal_energy faceset loop4 -#fix_modify PK1 output boundary_integral displacement_gradient faceset loop4 -#-- compute across crack jumps in displacement -#fix PK1upper internal atc hardy -#fix_modify PK1upper mesh create 10 5 1 UPPER p f p -#fix_modify PK1upper fields none -#fix_modify PK1upper fields add displacement -#fix PK1lower lower atc hardy -#fix_modify PK1lower mesh create 10 5 1 LOWER p f p -#fix_modify PK1lower fields none -#fix_modify PK1lower fields add displacement -# initial (1) -run 1 -# increment (2) -variable L equal 20 -variable n equal 10 -variable i loop $n -# NOTE this does not generate KE -# NOTE crack is complete at i =8 / 10 -variable s equal 0.08*$L/$n -label loop_i - variable strain equal $i*$s - print ">>> step $i, total strain ${strain}" - change_box all y delta 0 $s remap units lattice - minimize 0.0 ${tol} 100000 1000000 -# reset_timestep $i - run 1 -next i -jump in.eshelby_static loop_i diff --git a/examples/PACKAGES/atc/hardy/in.nvt b/examples/PACKAGES/atc/hardy/in.nvt deleted file mode 100644 index c6de0842f9a..00000000000 --- a/examples/PACKAGES/atc/hardy/in.nvt +++ /dev/null @@ -1,38 +0,0 @@ -# This test calculates Hardy fields for a system -# underdoing dynamics at a finite temperature. -units real -atom_style atomic -echo both -dimension 3 -boundary p p p -lattice fcc 5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 -region box block 0 5 0 5 0 5 -read_data nvt.init -pair_style lj/cut 13.0 -pair_coeff 1 1 0.2381 3.405 -group internal region box - -fix ATC internal atc field -fix_modify ATC mesh create 1 1 1 box p p p -fix_modify ATC atom_element_map eulerian 100 -fix_modify ATC fields none -fix_modify ATC fields add mass_density energy stress temperature kinetic_temperature -fix_modify ATC fields add velocity thermal_energy kinetic_energy -fix_modify ATC output nvtFE 100 text -fix PP internal atc field -fix_modify PP filter type step # defaults to running -fix_modify PP filter on -fix_modify PP mesh create 1 1 1 box p p p -fix_modify PP atom_element_map eulerian 100 -fix_modify PP fields add mass_density energy stress temperature kinetic_temperature -fix_modify PP fields add velocity thermal_energy kinetic_energy -fix_modify PP output nvtPP 100 text -thermo 100 -compute_modify thermo_temp extra/dof 0 -thermo_style custom step temp etotal ke pe press vol -timestep 4.0 -reset_timestep 0 -# NOTE fixes performing time integration (init_integrate/final_integrate) should be defined after atc -fix NVT all nvt temp 30 30 10.0 drag 0.2 tchain 1 -log nvt.log -run 1000 diff --git a/examples/PACKAGES/atc/hardy/nvt.data b/examples/PACKAGES/atc/hardy/nvt.data deleted file mode 100644 index 079e5121bbe..00000000000 --- a/examples/PACKAGES/atc/hardy/nvt.data +++ /dev/null @@ -1,1020 +0,0 @@ -LAMMPS data file from restart file: timestep = 1000, procs = 1 - -500 atoms - -1 atom types - 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5.3308496947544694e-04 diff --git a/examples/PACKAGES/atc/hardy/nvt.screen b/examples/PACKAGES/atc/hardy/nvt.screen deleted file mode 100644 index 45ec10d3d3e..00000000000 --- a/examples/PACKAGES/atc/hardy/nvt.screen +++ /dev/null @@ -1,11 +0,0 @@ -No protocol specified --------------------------------------------------------------------------- -mpirun was unable to launch the specified application as it could not access -or execute an executable: - -Executable: ../../../lmp_openmpi -Node: mithrandir - -while attempting to start process rank 0. --------------------------------------------------------------------------- -4 total processes failed to start diff --git a/examples/PACKAGES/atc/mesh/Ar_ttm.mat b/examples/PACKAGES/atc/mesh/Ar_ttm.mat deleted file mode 100644 index 9f80303cda2..00000000000 --- a/examples/PACKAGES/atc/mesh/Ar_ttm.mat +++ /dev/null @@ -1,35 +0,0 @@ -material Ar real -heat_capacity constant -capacity 0.000000063363 -end -electron_heat_capacity constant -capacity 0.000000063363 -end -heat_flux linear -conductivity 0.0000000030111 -end -electron_heat_flux linear -conductivity 0.0000000030111 -end -electron_phonon_exchange linear -coefficient 0.00000000001 -end -end - -material Null real -heat_capacity constant -capacity 1.0 -end -electron_heat_capacity constant -capacity 1.0 -end -heat_flux linear -conductivity 0.0 -end -electron_heat_flux linear -conductivity 0.0 -end -electron_phonon_exchange linear -coefficient 0.0 -end -end diff --git a/examples/PACKAGES/atc/mesh/Si.mat b/examples/PACKAGES/atc/mesh/Si.mat deleted file mode 100644 index adaaa607dd1..00000000000 --- a/examples/PACKAGES/atc/mesh/Si.mat +++ /dev/null @@ -1,9 +0,0 @@ -material Si metal -#### two temperature #################### -#heat_capacity constant -#capacity 0.124578126430817 # E / L^3 -#end -heat_flux linear -conductivity 722.65698 # E / t / L / T -end -end diff --git a/examples/PACKAGES/atc/mesh/circle_temp.init b/examples/PACKAGES/atc/mesh/circle_temp.init deleted file 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--- a/examples/PACKAGES/atc/mesh/gaussianIC1d_hex.screen +++ /dev/null @@ -1,108 +0,0 @@ -LAMMPS (30 Aug 2013) -units real -atom_style atomic - -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 -region mdRegion block -12 12 -3 3 -3 3 -region mdInternal block -10 10 -3 3 -3 3 - -# create atoms -boundary f p p -create_box 1 mdRegion -Created orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215) - 4 by 1 by 1 MPI processor grid -create_atoms 1 region mdRegion -Created 3456 atoms -mass 1 39.95 -pair_style lj/cut 13.5 -pair_coeff 1 1 .238 3.405 13.5 - -# specify interal/ghost atoms -group internal region mdInternal -2880 atoms in group internal -velocity internal create 40 87287 mom yes loop geom # <<< NOTE - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat -ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 2 materials defined from Ar_ttm.mat - ATC: creating two_temperature extrinsic model - ATC: 2 materials defined from Ar_ttm.mat - -fix_modify AtC mesh read gaussianIC1d_hex.mesh - ATC: read 44 nodes - ATC: read 10 HEX8 elements - ATC: WARNING: mesh is not aligned with the coordinate directions atom-to-element mapping will be expensive - -# fix a temperature -fix_modify AtC fix temperature all 20.0 -fix_modify AtC initial temperature all 20.0 -fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 -fix_modify AtC fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 - -# turn on thermostat -fix_modify AtC extrinsic exchange off -fix_modify AtC control thermal rescale 10 - -# equilibrate MD field -timestep 5.0 -thermo 10 - -#output -fix_modify AtC output gaussianIC1d_hexFE 10 text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - - -# change thermostat -fix_modify AtC unfix temperature all -fix_modify AtC unfix electron_temperature all -fix_modify AtC control thermal flux -fix_modify AtC extrinsic exchange on -fix_modify AtC extrinsic electron_integration explicit 10 - -# run with FE -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -reset_timestep 0 -run 100 # 400 -Setting up run ... -Memory usage per processor = 52.9302 Mbytes -Step Temp PotEng AtC[2] AtC[4] - 0 33.331404 -6667.7177 20 21.852118 - 10 29.605914 -6628.8617 15.526061 21.823928 - 20 20.144352 -6529.8249 4.1452637 21.728037 - 30 10.661516 -6429.3908 -7.2917185 21.537517 - 40 7.6716875 -6394.7484 -10.961235 21.28913 - 50 11.012891 -6425.2214 -7.0020953 21.050343 - 60 15.276591 -6465.7767 -1.8390571 20.85387 - 70 17.15209 -6482.1581 0.55215503 20.688207 - 80 17.028137 -6478.0796 0.55504167 20.530699 - 90 16.865355 -6473.5664 0.41999569 20.372106 - 100 17.920474 -6481.673 1.6267665 20.219157 -Loop time of 4.19774 on 4 procs for 100 steps with 3456 atoms - -Pair time (%) = 0.896439 (21.3553) -Neigh time (%) = 0.408064 (9.72104) -Comm time (%) = 0.161891 (3.85662) -Outpt time (%) = 0.00701588 (0.167135) -Other time (%) = 2.72433 (64.9) - -Nlocal: 864 ave 864 max 864 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 6741 ave 7924 max 5558 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 272828 ave 288265 max 257696 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 545657 ave 575527 max 515800 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 2182628 -Ave neighs/atom = 631.547 -Neighbor list builds = 10 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/mesh/gaussianIC2d_hex.screen b/examples/PACKAGES/atc/mesh/gaussianIC2d_hex.screen deleted file mode 100644 index 8fcc10fa8fe..00000000000 --- a/examples/PACKAGES/atc/mesh/gaussianIC2d_hex.screen +++ /dev/null @@ -1,287 +0,0 @@ -LAMMPS (30 Aug 2013) -units real -atom_style atomic - -variable L equal 12 -variable l2 equal 6 -variable l equal 4 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 -region mdRegion cylinder z 0. 0. ${l2} -$w $w -region mdRegion cylinder z 0. 0. 6 -$w $w -region mdRegion cylinder z 0. 0. 6 -2 $w -region mdRegion cylinder z 0. 0. 6 -2 2 -region mdInternal cylinder z 0. 0. $l -$w $w -region mdInternal cylinder z 0. 0. 4 -$w $w -region mdInternal cylinder z 0. 0. 4 -2 $w -region mdInternal cylinder z 0. 0. 4 -2 2 - -boundary f f f -pair_style lj/cut 13.5 -read_data circle_temp.init -Reading data file ... - orthogonal box = (-64.86 -64.86 -10.81) to (64.86 64.86 10.81) - 2 by 2 by 1 MPI processor grid - 1792 atoms - 1792 velocities -fix ZWALLS all wall/reflect zlo EDGE zhi EDGE -mass 1 39.95 -pair_coeff 1 1 .238 3.405 13.5 -group internal region mdInternal -832 atoms in group internal -group ghost subtract all internal -960 atoms in group ghost - -fix AtC internal atc two_temperature Ar_ttm.mat -ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 2 materials defined from Ar_ttm.mat - ATC: creating two_temperature extrinsic model - ATC: 2 materials defined from Ar_ttm.mat -# computational geometry -fix_modify AtC mesh read gaussianIC2d_hex.mesh - ATC: read 388 nodes - ATC: read 173 HEX8 elements - ATC: created nodeset 11 with 22 nodes - ATC: created nodeset 12 with 22 nodes - ATC: WARNING: mesh is not aligned with the coordinate directions atom-to-element mapping will be expensive -#fix_modify AtC mesh read gaussianIC2d_hex.exo -#fix_modify AtC mesh read gaussianIC2d_hex2.exo -#fix_modify AtC mesh read gaussianIC2d_hex2.mesh -fix_modify AtC mesh write parsed_gaussianIC2d_hex.mesh -fix_modify AtC mesh output gaussianIC2d_hexMESH -fix_modify AtC boundary ghost -# numerical parameters -fix_modify AtC time_integration fractional_step -fix_modify AtC internal_quadrature off - -# initial conditions -fix_modify AtC fix temperature all 20.0 -# NOTE this is only gaussian in x -fix_modify AtC fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 - -# thermostat -fix_modify AtC control thermal rescale 10 -fix_modify AtC extrinsic exchange off - -# run to equilibrate -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -timestep 1.0 -thermo 10 -run 400 -Setting up run ... -Memory usage per processor = 50.5401 Mbytes -Step Temp PotEng AtC[2] AtC[4] - 0 18.559464 -2927.2438 20 22.619065 - 10 9.2908989 -2926.8636 20 22.619065 - 20 9.2908989 -2926.1076 20 22.619065 - 30 9.2908989 -2924.9455 20 22.619065 - 40 9.2908989 -2923.3809 20 22.619065 - 50 9.2908989 -2921.4179 20 22.619065 - 60 9.2908989 -2919.0624 20 22.619065 - 70 9.2908989 -2916.3227 20 22.619065 - 80 9.2908989 -2913.2105 20 22.619065 - 90 9.2908989 -2909.7421 20 22.619065 - 100 9.2908989 -2905.9396 20 22.619065 - 110 9.2908989 -2901.8364 20 22.619065 - 120 9.2908989 -2897.474 20 22.619065 - 130 9.2908989 -2892.8985 20 22.619065 - 140 9.2908989 -2888.1815 20 22.619065 - 150 9.2908989 -2883.3945 20 22.619065 - 160 9.2908989 -2878.6283 20 22.619065 - 170 9.2908989 -2873.9874 20 22.619065 - 180 9.2908989 -2869.5705 20 22.619065 - 190 9.2908989 -2865.4802 20 22.619065 - 200 9.2908989 -2861.8004 20 22.619065 - 210 9.2908989 -2858.6064 20 22.619065 - 220 9.2908989 -2855.9338 20 22.619065 - 230 9.2908989 -2853.7842 20 22.619065 - 240 9.2908989 -2852.155 20 22.619065 - 250 9.2908989 -2850.9801 20 22.619065 - 260 9.2908989 -2850.2014 20 22.619065 - 270 9.2908989 -2849.745 20 22.619065 - 280 9.2908989 -2849.5468 20 22.619065 - 290 9.2908989 -2849.5383 20 22.619065 - 300 9.2908989 -2849.6571 20 22.619065 - 310 9.2908989 -2849.8648 20 22.619065 - 320 9.2908989 -2850.1261 20 22.619065 - 330 9.2908989 -2850.4068 20 22.619065 - 340 9.2908989 -2850.6989 20 22.619065 - 350 9.2908989 -2850.9948 20 22.619065 - 360 9.2908989 -2851.2898 20 22.619065 - 370 9.2908989 -2851.5911 20 22.619065 - 380 9.2908989 -2851.9001 20 22.619065 - 390 9.2908989 -2852.2299 20 22.619065 - 400 9.2908989 -2852.6005 20 22.619065 -Loop time of 16.0537 on 4 procs for 400 steps with 1792 atoms - -Pair time (%) = 1.06738 (6.64882) -Neigh time (%) = 0 (0) -Comm time (%) = 0.113732 (0.708445) -Outpt time (%) = 0.00429314 (0.0267423) -Other time (%) = 14.8683 (92.616) - -Nlocal: 448 ave 448 max 448 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 696 ave 696 max 696 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 51280 ave 52662 max 49886 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -FullNghs: 102560 ave 102560 max 102560 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 410240 -Ave neighs/atom = 228.929 -Neighbor list builds = 0 -Dangerous builds = 0 - -# boundary conditions -fix_modify AtC unfix temperature all -fix_modify AtC unfix electron_temperature all -fix_modify AtC fix temperature 11 20.0 -fix_modify AtC fix temperature 12 20.0 - -# numerical parameters -fix_modify AtC extrinsic electron_integration explicit 10 - -# thermostat -fix_modify AtC control thermal flux -fix_modify AtC extrinsic exchange on - -# output -fix_modify AtC output gaussianIC2d_hexFE 10 full_text binary - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -dump D1 all atom 10 gaussianIC2d_hex.dmp - -# relax the system -run 1000 -Setting up run ... -Memory usage per processor = 55.345 Mbytes -Step Temp PotEng AtC[2] AtC[4] - 400 9.2908989 -2852.6005 20 22.619065 - 410 9.3739709 -2853.0186 20.040932 22.611409 - 420 9.4777325 -2853.5491 20.093686 22.603893 - 430 9.603939 -2854.2014 20.159312 22.596534 - 440 9.7542127 -2854.9791 20.238859 22.589353 - 450 9.9295278 -2855.9033 20.332984 22.582373 - 460 10.130063 -2856.9771 20.441869 22.575614 - 470 10.35505 -2858.1731 20.565152 22.569098 - 480 10.602677 -2859.5024 20.701879 22.562845 - 490 10.870017 -2860.9396 20.85048 22.556874 - 500 11.153033 -2862.4773 21.008778 22.551199 - 510 11.446646 -2864.0797 21.174034 22.545832 - 520 11.744908 -2865.7188 21.343051 22.540779 - 530 12.041263 -2867.364 21.512313 22.53604 - 540 12.328877 -2868.9829 21.678162 22.531611 - 550 12.600994 -2870.5197 21.836981 22.527482 - 560 12.851303 -2871.9663 21.985384 22.523636 - 570 13.074293 -2873.2785 22.120399 22.520052 - 580 13.265513 -2874.4253 22.239594 22.516705 - 590 13.421751 -2875.3914 22.341174 22.513566 - 600 13.541109 -2876.1789 22.424015 22.510605 - 610 13.623016 -2876.7775 22.487675 22.507788 - 620 13.668152 -2877.1854 22.532362 22.505085 - 630 13.678331 -2877.4076 22.558874 22.502464 - 640 13.656332 -2877.4627 22.568531 22.499895 - 650 13.605722 -2877.3683 22.563078 22.497353 - 660 13.530708 -2877.1524 22.544625 22.494813 - 670 13.435942 -2876.8175 22.515544 22.492256 - 680 13.326383 -2876.406 22.478395 22.489667 - 690 13.207157 -2875.947 22.435845 22.487033 - 700 13.083403 -2875.4566 22.390572 22.484348 - 710 12.960144 -2874.9651 22.345189 22.48161 - 720 12.842152 -2874.501 22.302149 22.478818 - 730 12.73379 -2874.0887 22.263653 22.47598 - 740 12.638847 -2873.7524 22.231544 22.473103 - 750 12.560388 -2873.4976 22.207229 22.470197 - 760 12.500634 -2873.3389 22.191608 22.467277 - 770 12.46088 -2873.2928 22.185044 22.464357 - 780 12.441476 -2873.3551 22.187384 22.46145 - 790 12.441898 -2873.5323 22.198021 22.458571 - 800 12.46082 -2873.805 22.215988 22.455733 - 810 12.49627 -2874.168 22.240082 22.452947 - 820 12.545761 -2874.6084 22.268974 22.450223 - 830 12.606442 -2875.1154 22.30132 22.447568 - 840 12.675209 -2875.662 22.335827 22.444987 - 850 12.748831 -2876.2487 22.37131 22.442482 - 860 12.82405 -2876.8458 22.406711 22.440055 - 870 12.897672 -2877.4308 22.441104 22.437705 - 880 12.966664 -2877.9918 22.473679 22.435429 - 890 13.028239 -2878.5162 22.503727 22.433223 - 900 13.079989 -2878.9972 22.530647 22.431081 - 910 13.120007 -2879.4076 22.553961 22.428997 - 920 13.147015 -2879.7527 22.573337 22.426963 - 930 13.16047 -2880.0242 22.58862 22.424972 - 940 13.160646 -2880.2274 22.59987 22.423016 - 950 13.148646 -2880.3654 22.607373 22.421086 - 960 13.126349 -2880.4343 22.611652 22.419177 - 970 13.096257 -2880.4731 22.613422 22.417282 - 980 13.061264 -2880.4808 22.61352 22.415397 - 990 13.024335 -2880.4734 22.612794 22.413521 - 1000 12.988154 -2880.4712 22.611974 22.411652 - 1010 12.954832 -2880.4752 22.61156 22.409791 - 1020 12.925706 -2880.5039 22.611782 22.407939 - 1030 12.901268 -2880.5535 22.612583 22.406098 - 1040 12.88122 -2880.6284 22.613671 22.404269 - 1050 12.864638 -2880.7185 22.614595 22.402454 - 1060 12.850161 -2880.8186 22.614818 22.400653 - 1070 12.836182 -2880.9229 22.613762 22.398864 - 1080 12.820975 -2881.0195 22.610813 22.397087 - 1090 12.802812 -2881.1106 22.605315 22.395317 - 1100 12.780035 -2881.173 22.596564 22.39355 - 1110 12.751178 -2881.197 22.583861 22.391781 - 1120 12.715144 -2881.1906 22.566647 22.390003 - 1130 12.671396 -2881.1397 22.544644 22.388208 - 1140 12.620084 -2881.0462 22.517962 22.386389 - 1150 12.562182 -2880.9131 22.487201 22.384538 - 1160 12.499543 -2880.7564 22.453506 22.382651 - 1170 12.434887 -2880.5794 22.418573 22.380722 - 1180 12.371719 -2880.4084 22.384601 22.378752 - 1190 12.314101 -2880.2706 22.354147 22.376742 - 1200 12.266306 -2880.174 22.329904 22.374701 - 1210 12.232344 -2880.154 22.31439 22.372639 - 1220 12.215387 -2880.2186 22.309572 22.370571 - 1230 12.217218 -2880.3818 22.316512 22.368514 - 1240 12.237824 -2880.6446 22.335104 22.366485 - 1250 12.275283 -2880.9982 22.36402 22.364503 - 1260 12.325989 -2881.4247 22.400878 22.362581 - 1270 12.385157 -2881.8965 22.442588 22.360729 - 1280 12.447441 -2882.39 22.485773 22.358953 - 1290 12.507528 -2882.8684 22.527171 22.357252 - 1300 12.560627 -2883.3106 22.563936 22.355622 - 1310 12.602763 -2883.7013 22.59382 22.354054 - 1320 12.630896 -2884.014 22.615213 22.352535 - 1330 12.642918 -2884.2415 22.627102 22.351052 - 1340 12.63759 -2884.376 22.628986 22.349588 - 1350 12.614465 -2884.4144 22.620781 22.348128 - 1360 12.573824 -2884.3577 22.602735 22.346656 - 1370 12.516666 -2884.2059 22.575396 22.345156 - 1380 12.444674 -2883.9691 22.539592 22.343613 - 1390 12.360208 -2883.6693 22.496432 22.342016 - 1400 12.266237 -2883.307 22.447301 22.340354 -Loop time of 98.8153 on 4 procs for 1000 steps with 1792 atoms - -Pair time (%) = 2.6955 (2.72782) -Neigh time (%) = 0.012054 (0.0121985) -Comm time (%) = 0.181319 (0.183493) -Outpt time (%) = 0.986294 (0.998119) -Other time (%) = 94.9401 (96.0784) - -Nlocal: 448 ave 448 max 448 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 696 ave 696 max 696 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 52292.2 ave 52503 max 52099 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -FullNghs: 104584 ave 104823 max 104416 min -Histogram: 1 1 0 0 1 0 0 0 0 1 - -Total # of neighbors = 418338 -Ave neighs/atom = 233.448 -Neighbor list builds = 2 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/mesh/gaussianIC2d_hex20_uniform.screen b/examples/PACKAGES/atc/mesh/gaussianIC2d_hex20_uniform.screen deleted file mode 100644 index 852f2a03e9a..00000000000 --- a/examples/PACKAGES/atc/mesh/gaussianIC2d_hex20_uniform.screen +++ /dev/null @@ -1,107 +0,0 @@ -LAMMPS (30 Aug 2013) -units real -atom_style atomic - -variable L equal 12 -variable l2 equal 6 -variable l equal 4 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 -region mdInternal block -$l $l -$l $l -$w $w -region mdInternal block -4 $l -$l $l -$w $w -region mdInternal block -4 4 -$l $l -$w $w -region mdInternal block -4 4 -4 $l -$w $w -region mdInternal block -4 4 -4 4 -$w $w -region mdInternal block -4 4 -4 4 -2 $w -region mdInternal block -4 4 -4 4 -2 2 - -boundary f f f # p -pair_style lj/cut 13.5 -read_data temp.init -Reading data file ... - orthogonal box = (-64.86 -64.86 -10.81) to (64.86 64.86 10.81) - 2 by 2 by 1 MPI processor grid - 2304 atoms - 2304 velocities -fix ZWALLS all wall/reflect zlo EDGE zhi EDGE -mass 1 39.95 -pair_coeff 1 1 .238 3.405 13.5 -group internal region mdInternal -1024 atoms in group internal - -fix AtC internal atc two_temperature Ar_ttm.mat -ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 2 materials defined from Ar_ttm.mat - ATC: creating two_temperature extrinsic model - ATC: 2 materials defined from Ar_ttm.mat -fix_modify AtC mesh read gaussianIC2d_hex20_uniform.mesh - ATC: read 803 nodes - ATC: read 100 HEX20 elements - ATC: created nodeset 11 with 53 nodes - ATC: created nodeset 12 with 53 nodes - ATC: WARNING: mesh is not aligned with the coordinate directions atom-to-element mapping will be expensive -fix_modify AtC output gaussianIC2d_hex20_uniformFE 10 full_text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - - -fix_modify AtC initial temperature all 20.0 -# NOTE this is only gaussian in x -fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 -fix_modify AtC fix temperature 11 20.0 -fix_modify AtC fix temperature 12 20.0 -fix_modify AtC control thermal flux -fix_modify AtC extrinsic exchange on -fix_modify AtC extrinsic electron_integration explicit 10 - -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -timestep 1.0 -thermo 10 -run 100 -Setting up run ... -DiagonalMatrix::inv(): Warning: Matrix is badly scaled. RCOND = -0.1875 -DiagonalMatrix::inv(): Warning: Matrix is badly scaled. RCOND = -0.1875 -DiagonalMatrix::inv(): Warning: Matrix is badly scaled. RCOND = -0.1875 -DiagonalMatrix::inv(): Warning: Matrix is badly scaled. RCOND = -0.1875 -DiagonalMatrix::inv(): Warning: Matrix is badly scaled. RCOND = -0.1875 -DiagonalMatrix::inv(): Warning: Matrix is badly scaled. RCOND = -0.1875 -DiagonalMatrix::inv(): Warning: Matrix is badly scaled. RCOND = -0.1875 -DiagonalMatrix::inv(): Warning: Matrix is badly scaled. RCOND = -0.1875 -Memory usage per processor = 115.483 Mbytes -Step Temp PotEng AtC[2] AtC[4] - 0 9.9496068 -3732.5766 20 21.685336 - 10 9.9699944 -3732.6743 20.008305 21.694995 - 20 9.9879237 -3732.7594 20.015777 21.704833 - 30 10.002475 -3732.8273 20.02158 21.714852 - 40 10.013007 -3732.8613 20.025464 21.725057 - 50 10.019238 -3732.8657 20.027325 21.735449 - 60 10.021286 -3732.8402 20.027223 21.746031 - 70 10.019648 -3732.7833 20.025372 21.756808 - 80 10.015134 -3732.7051 20.022115 21.767782 - 90 10.008795 -3732.612 20.017899 21.778957 - 100 10.001827 -3732.5177 20.013234 21.790338 -Loop time of 11.401 on 4 procs for 100 steps with 2304 atoms - -Pair time (%) = 0.342919 (3.0078) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0145571 (0.127682) -Outpt time (%) = 0.116064 (1.01801) -Other time (%) = 10.9275 (95.8465) - -Nlocal: 576 ave 576 max 576 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 720 ave 720 max 720 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 67354.5 ave 67632 max 66958 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -FullNghs: 134709 ave 134859 max 134422 min -Histogram: 1 0 0 0 0 0 0 1 1 1 - -Total # of neighbors = 538836 -Ave neighs/atom = 233.87 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/mesh/gaussianIC2d_hex27_uniform.screen b/examples/PACKAGES/atc/mesh/gaussianIC2d_hex27_uniform.screen deleted file mode 100644 index ef1695b469b..00000000000 --- a/examples/PACKAGES/atc/mesh/gaussianIC2d_hex27_uniform.screen +++ /dev/null @@ -1,99 +0,0 @@ -LAMMPS (30 Aug 2013) -units real -atom_style atomic - -variable L equal 12 -variable l2 equal 6 -variable l equal 4 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 -region mdInternal block -$l $l -$l $l -$w $w -region mdInternal block -4 $l -$l $l -$w $w -region mdInternal block -4 4 -$l $l -$w $w -region mdInternal block -4 4 -4 $l -$w $w -region mdInternal block -4 4 -4 4 -$w $w -region mdInternal block -4 4 -4 4 -2 $w -region mdInternal block -4 4 -4 4 -2 2 - -boundary f f f # p -pair_style lj/cut 13.5 -read_data temp.init -Reading data file ... - orthogonal box = (-64.86 -64.86 -10.81) to (64.86 64.86 10.81) - 2 by 2 by 1 MPI processor grid - 2304 atoms - 2304 velocities -fix ZWALLS all wall/reflect zlo EDGE zhi EDGE -mass 1 39.95 -pair_coeff 1 1 .238 3.405 13.5 -group internal region mdInternal -1024 atoms in group internal - -fix AtC internal atc two_temperature Ar_ttm.mat -ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 2 materials defined from Ar_ttm.mat - ATC: creating two_temperature extrinsic model - ATC: 2 materials defined from Ar_ttm.mat -fix_modify AtC mesh read gaussianIC2d_hex27_uniform.mesh - ATC: read 1323 nodes - ATC: read 100 HEX27 elements - ATC: created nodeset 11 with 63 nodes - ATC: created nodeset 12 with 63 nodes - ATC: WARNING: mesh is not aligned with the coordinate directions atom-to-element mapping will be expensive -fix_modify AtC output gaussianIC2d_hex27_uniformFE 10 full_text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - - -fix_modify AtC initial temperature all 20.0 -# NOTE this is only gaussian in x -fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 -fix_modify AtC fix temperature 11 20.0 -fix_modify AtC fix temperature 12 20.0 -fix_modify AtC control thermal flux -fix_modify AtC extrinsic exchange on -fix_modify AtC extrinsic electron_integration explicit 10 - -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -timestep 1.0 -thermo 10 -run 100 -Setting up run ... -Memory usage per processor = 151.827 Mbytes -Step Temp PotEng AtC[2] AtC[4] - 0 9.9496068 -3732.5766 20 21.562235 - 10 9.9699622 -3732.6743 20.007315 21.548252 - 20 9.9878746 -3732.7599 20.014881 21.535376 - 30 10.002549 -3732.8288 20.02203 21.523502 - 40 10.013448 -3732.8655 20.028514 21.512538 - 50 10.020357 -3732.8733 20.034158 21.502398 - 60 10.023429 -3732.8538 20.038874 21.493003 - 70 10.02316 -3732.8028 20.042672 21.484284 - 80 10.020335 -3732.7341 20.045647 21.476176 - 90 10.015946 -3732.6496 20.047969 21.468622 - 100 10.011086 -3732.5676 20.049857 21.461569 -Loop time of 14.5262 on 4 procs for 100 steps with 2304 atoms - -Pair time (%) = 0.342811 (2.35995) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0154111 (0.106092) -Outpt time (%) = 0.190833 (1.31372) -Other time (%) = 13.9771 (96.2202) - -Nlocal: 576 ave 576 max 576 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 720 ave 720 max 720 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 67354.5 ave 67632 max 66958 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -FullNghs: 134709 ave 134859 max 134422 min -Histogram: 1 0 0 0 0 0 0 1 1 1 - -Total # of neighbors = 538836 -Ave neighs/atom = 233.87 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/mesh/gaussianIC2d_hex_uniform.screen b/examples/PACKAGES/atc/mesh/gaussianIC2d_hex_uniform.screen deleted file mode 100644 index 65ccfa22c1f..00000000000 --- a/examples/PACKAGES/atc/mesh/gaussianIC2d_hex_uniform.screen +++ /dev/null @@ -1,126 +0,0 @@ -LAMMPS (30 Aug 2013) -units real -atom_style atomic - -variable L equal 12 -variable l2 equal 6 -variable l equal 4 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 -region mdInternal block -$l $l -$l $l -$w $w -region mdInternal block -4 $l -$l $l -$w $w -region mdInternal block -4 4 -$l $l -$w $w -region mdInternal block -4 4 -4 $l -$w $w -region mdInternal block -4 4 -4 4 -$w $w -region mdInternal block -4 4 -4 4 -2 $w -region mdInternal block -4 4 -4 4 -2 2 - -boundary f f f # p -pair_style lj/cut 13.5 -read_data temp.init -Reading data file ... - orthogonal box = (-64.86 -64.86 -10.81) to (64.86 64.86 10.81) - 2 by 2 by 1 MPI processor grid - 2304 atoms - 2304 velocities -fix ZWALLS all wall/reflect zlo EDGE zhi EDGE -mass 1 39.95 -pair_coeff 1 1 .238 3.405 13.5 -group internal region mdInternal -1024 atoms in group internal - -fix AtC internal atc two_temperature Ar_ttm.mat -ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 -terminate called after throwing an instance of ' ATC: 2 materials defined from Ar_ttm.mat - ATC: creating two_temperature extrinsic model - ATC: 2 materials defined from Ar_ttm.mat -#fix_modify AtC mesh read gaussianIC2d_hex_uniform.mesh f f p -fix_modify AtC mesh read gaussianIC2d_hex_uniform.exo f f p - ATC: P0, ERROR: mesh file is of unknown type. -ATC::ATC_Error' -[pharsalus:01254] *** Process received signal *** -[pharsalus:01254] Signal: Aborted (6) -[pharsalus:01254] Signal code: (-6) -[pharsalus:01254] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:01254] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:01254] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:01254] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:01254] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:01254] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:01254] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:01254] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x697000] -[pharsalus:01254] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x691659] -[pharsalus:01254] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79fe8b] -[pharsalus:01254] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] -[pharsalus:01254] [11] ../../../lmp_openmpi(main+0x49) [0x7af929] -[pharsalus:01254] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:01254] [13] ../../../lmp_openmpi() [0x53b429] -[pharsalus:01254] *** End of error message *** - ATC: P3, ERROR: mesh file is of unknown type. - ATC: P1, ERROR: mesh file is of unknown type. -terminate called after throwing an instance of 'ATC::ATC_Errorterminate called after throwing an instance of 'ATC::ATC_Error' -' -[pharsalus:01257] *** Process received signal *** -[pharsalus:01257] Signal: Aborted (6) -[pharsalus:01257] Signal code: (-6) -[pharsalus:01265] *** Process received signal *** -[pharsalus:01265] Signal: Aborted (6) -[pharsalus:01265] Signal code: (-6) -[pharsalus:01265] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:01265] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:01265] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:01265] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:01265] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:01265] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:01265] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:01265] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x697000] -[pharsalus:01265] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x691659] -[pharsalus:01265] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79fe8b] -[pharsalus:01265] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] -[pharsalus:01265] [11] ../../../lmp_openmpi(main+0x49) [0x7af929] -[pharsalus:01265] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:01265] [13] ../../../lmp_openmpi() [0x53b429] -[pharsalus:01265] *** End of error message *** - ATC: P2, ERROR: mesh file is of unknown type. -terminate called after throwing an instance of 'ATC::ATC_Error' -[pharsalus:01262] *** Process received signal *** -[pharsalus:01262] Signal: Aborted (6) -[pharsalus:01262] Signal code: (-6) -[pharsalus:01257] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:01257] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:01257] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:01257] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:01257] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:01257] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:01257] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:01257] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x697000] -[pharsalus:01257] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x691659] -[pharsalus:01257] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79fe8b] -[pharsalus:01257] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] -[pharsalus:01257] [11] ../../../lmp_openmpi(main+0x49) [0x7af929] -[pharsalus:01257] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:01257] [13] ../../../lmp_openmpi() [0x53b429] -[pharsalus:01257] *** End of error message *** -[pharsalus:01262] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:01262] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:01262] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:01262] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:01262] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:01262] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:01262] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:01262] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x697000] -[pharsalus:01262] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x691659] -[pharsalus:01262] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79fe8b] -[pharsalus:01262] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a196c] -[pharsalus:01262] [11] ../../../lmp_openmpi(main+0x49) [0x7af929] -[pharsalus:01262] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:01262] [13] ../../../lmp_openmpi() [0x53b429] -[pharsalus:01262] *** End of error message *** --------------------------------------------------------------------------- -mpirun noticed that process rank 1 with PID 1257 on node pharsalus exited on signal 6 (Aborted). --------------------------------------------------------------------------- -2 total processes killed (some possibly by mpirun during cleanup) diff --git a/examples/PACKAGES/atc/mesh/gaussianIC2d_tet.screen b/examples/PACKAGES/atc/mesh/gaussianIC2d_tet.screen deleted file mode 100644 index 380909dadfe..00000000000 --- a/examples/PACKAGES/atc/mesh/gaussianIC2d_tet.screen +++ /dev/null @@ -1,102 +0,0 @@ -LAMMPS (30 Aug 2013) -units real -atom_style atomic - -variable L equal 12 -variable l2 equal 6 -variable l equal 4 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 -region mdInternal block -$l $l -$l $l -$w $w -region mdInternal block -4 $l -$l $l -$w $w -region mdInternal block -4 4 -$l $l -$w $w -region mdInternal block -4 4 -4 $l -$w $w -region mdInternal block -4 4 -4 4 -$w $w -region mdInternal block -4 4 -4 4 -2 $w -region mdInternal block -4 4 -4 4 -2 2 - -boundary f f f # p -pair_style lj/cut 13.5 -read_data temp.init -Reading data file ... - orthogonal box = (-64.86 -64.86 -10.81) to (64.86 64.86 10.81) - 2 by 2 by 1 MPI processor grid - 2304 atoms - 2304 velocities -fix ZWALLS all wall/reflect zlo EDGE zhi EDGE -mass 1 39.95 -pair_coeff 1 1 .238 3.405 13.5 -group internal region mdInternal -1024 atoms in group internal - -fix AtC internal atc two_temperature Ar_ttm.mat -ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 2 materials defined from Ar_ttm.mat - ATC: creating two_temperature extrinsic model - ATC: 2 materials defined from Ar_ttm.mat -fix_modify AtC mesh read gaussianIC2d_tet.mesh - ATC: read 485 nodes - ATC: read 1856 TET4 elements - ATC: created nodeset 11 with 32 nodes - ATC: created nodeset 12 with 32 nodes - ATC: WARNING: mesh is not aligned with the coordinate directions atom-to-element mapping will be expensive -#fix_modify AtC mesh read gaussianIC2d_tet.exo -fix_modify AtC mesh write parsed_gaussianIC2d_tet.mesh -fix_modify AtC mesh output parsed_gaussianIC2d_tetMESH -fix_modify AtC output gaussianIC2d_tetFE 10 full_text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - - -fix_modify AtC initial temperature all 20.0 -# NOTE this is only gaussian in x -fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 -fix_modify AtC fix temperature 11 20.0 -fix_modify AtC fix temperature 12 20.0 -fix_modify AtC control thermal flux -fix_modify AtC extrinsic exchange on -fix_modify AtC extrinsic electron_integration explicit 10 - -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -timestep 1.0 -thermo 10 -run 100 -Setting up run ... -Memory usage per processor = 32.4132 Mbytes -Step Temp PotEng AtC[2] AtC[4] - 0 9.9496068 -3732.5766 20 21.692124 - 10 9.9724484 -3732.6738 20.007206 21.687471 - 20 9.9926238 -3732.757 20.013879 21.682923 - 30 10.009028 -3732.8203 20.019195 21.678475 - 40 10.02084 -3732.8482 20.022822 21.674117 - 50 10.027595 -3732.8423 20.02456 21.669843 - 60 10.029238 -3732.8013 20.024358 21.665645 - 70 10.026101 -3732.7238 20.022321 21.661517 - 80 10.018854 -3732.6191 20.018692 21.657452 - 90 10.008439 -3732.4929 20.013835 21.653444 - 100 9.995993 -3732.3576 20.008205 21.649488 -Loop time of 39.2372 on 4 procs for 100 steps with 2304 atoms - -Pair time (%) = 0.346431 (0.882915) -Neigh time (%) = 0 (0) -Comm time (%) = 0.0216206 (0.0551023) -Outpt time (%) = 0.0730078 (0.186068) -Other time (%) = 38.7961 (98.8759) - -Nlocal: 576 ave 576 max 576 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 720 ave 720 max 720 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 67354.5 ave 67632 max 66958 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -FullNghs: 134709 ave 134859 max 134422 min -Histogram: 1 0 0 0 0 0 0 1 1 1 - -Total # of neighbors = 538836 -Ave neighs/atom = 233.87 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/mesh/in.gaussianIC1d_hex b/examples/PACKAGES/atc/mesh/in.gaussianIC1d_hex deleted file mode 100644 index be09981d10a..00000000000 --- a/examples/PACKAGES/atc/mesh/in.gaussianIC1d_hex +++ /dev/null @@ -1,56 +0,0 @@ -echo both -units real -atom_style atomic - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region mdRegion block -12 12 -3 3 -3 3 -region mdInternal block -10 10 -3 3 -3 3 - -# create atoms -boundary f p p -create_box 1 mdRegion -create_atoms 1 region mdRegion -mass 1 39.95 -pair_style lj/cut 13.5 -pair_coeff 1 1 .238 3.405 13.5 - -# specify interal/ghost atoms -group internal region mdInternal -velocity internal create 40 87287 mom yes loop geom # <<< NOTE - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat - -fix_modify AtC mesh read gaussianIC1d_hex.mesh - -# fix a temperature -fix_modify AtC fix temperature all 20.0 -fix_modify AtC initial temperature all 20.0 -fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 -fix_modify AtC fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 - -# turn on thermostat -fix_modify AtC extrinsic exchange off -fix_modify AtC control thermal rescale 10 - -# equilibrate MD field -timestep 5.0 -thermo 10 - -#output -fix_modify AtC output gaussianIC1d_hexFE 10 text - -# change thermostat -fix_modify AtC unfix temperature all -fix_modify AtC unfix electron_temperature all -fix_modify AtC control thermal flux -fix_modify AtC extrinsic exchange on -fix_modify AtC extrinsic electron_integration explicit 10 - -# run with FE -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -reset_timestep 0 -run 100 # 400 diff --git a/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex b/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex deleted file mode 100644 index fd98c1df973..00000000000 --- a/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex +++ /dev/null @@ -1,69 +0,0 @@ -echo both -units real -atom_style atomic - -variable L equal 12 -variable l2 equal 6 -variable l equal 4 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region mdRegion cylinder z 0. 0. ${l2} -$w $w -region mdInternal cylinder z 0. 0. $l -$w $w - -boundary f f f -pair_style lj/cut 13.5 -read_data circle_temp.init -fix ZWALLS all wall/reflect zlo EDGE zhi EDGE -mass 1 39.95 -pair_coeff 1 1 .238 3.405 13.5 -group internal region mdInternal -group ghost subtract all internal - -fix AtC internal atc two_temperature Ar_ttm.mat -# computational geometry -fix_modify AtC mesh read gaussianIC2d_hex.mesh -#fix_modify AtC mesh read gaussianIC2d_hex.exo -#fix_modify AtC mesh read gaussianIC2d_hex2.exo -#fix_modify AtC mesh read gaussianIC2d_hex2.mesh -fix_modify AtC mesh write parsed_gaussianIC2d_hex.mesh -fix_modify AtC mesh output gaussianIC2d_hexMESH -fix_modify AtC boundary ghost -# numerical parameters -fix_modify AtC time_integration fractional_step -fix_modify AtC internal_quadrature off - -# initial conditions -fix_modify AtC fix temperature all 20.0 -# NOTE this is only gaussian in x -fix_modify AtC fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 - -# thermostat -fix_modify AtC control thermal rescale 10 -fix_modify AtC extrinsic exchange off - -# run to equilibrate -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -timestep 1.0 -thermo 10 -run 400 - -# boundary conditions -fix_modify AtC unfix temperature all -fix_modify AtC unfix electron_temperature all -fix_modify AtC fix temperature 11 20.0 -fix_modify AtC fix temperature 12 20.0 - -# numerical parameters -fix_modify AtC extrinsic electron_integration explicit 10 - -# thermostat -fix_modify AtC control thermal flux -fix_modify AtC extrinsic exchange on - -# output -fix_modify AtC output gaussianIC2d_hexFE 10 full_text binary -dump D1 all atom 10 gaussianIC2d_hex.dmp - -# relax the system -run 1000 diff --git a/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex20_uniform b/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex20_uniform deleted file mode 100644 index 251199255b3..00000000000 --- a/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex20_uniform +++ /dev/null @@ -1,37 +0,0 @@ -echo both -units real -atom_style atomic - -variable L equal 12 -variable l2 equal 6 -variable l equal 4 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region mdInternal block -$l $l -$l $l -$w $w - -boundary f f f # p -pair_style lj/cut 13.5 -read_data temp.init -fix ZWALLS all wall/reflect zlo EDGE zhi EDGE -mass 1 39.95 -pair_coeff 1 1 .238 3.405 13.5 -group internal region mdInternal - -fix AtC internal atc two_temperature Ar_ttm.mat -fix_modify AtC mesh read gaussianIC2d_hex20_uniform.mesh -fix_modify AtC output gaussianIC2d_hex20_uniformFE 10 full_text - -fix_modify AtC initial temperature all 20.0 -# NOTE this is only gaussian in x -fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 -fix_modify AtC fix temperature 11 20.0 -fix_modify AtC fix temperature 12 20.0 -fix_modify AtC control thermal flux -fix_modify AtC extrinsic exchange on -fix_modify AtC extrinsic electron_integration explicit 10 - -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -timestep 1.0 -thermo 10 -run 100 diff --git a/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex27_uniform b/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex27_uniform deleted file mode 100644 index d90ea5c6bcf..00000000000 --- a/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex27_uniform +++ /dev/null @@ -1,37 +0,0 @@ -echo both -units real -atom_style atomic - -variable L equal 12 -variable l2 equal 6 -variable l equal 4 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region mdInternal block -$l $l -$l $l -$w $w - -boundary f f f # p -pair_style lj/cut 13.5 -read_data temp.init -fix ZWALLS all wall/reflect zlo EDGE zhi EDGE -mass 1 39.95 -pair_coeff 1 1 .238 3.405 13.5 -group internal region mdInternal - -fix AtC internal atc two_temperature Ar_ttm.mat -fix_modify AtC mesh read gaussianIC2d_hex27_uniform.mesh -fix_modify AtC output gaussianIC2d_hex27_uniformFE 10 full_text - -fix_modify AtC initial temperature all 20.0 -# NOTE this is only gaussian in x -fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 -fix_modify AtC fix temperature 11 20.0 -fix_modify AtC fix temperature 12 20.0 -fix_modify AtC control thermal flux -fix_modify AtC extrinsic exchange on -fix_modify AtC extrinsic electron_integration explicit 10 - -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -timestep 1.0 -thermo 10 -run 100 diff --git a/examples/PACKAGES/atc/mesh/in.gaussianIC2d_tet b/examples/PACKAGES/atc/mesh/in.gaussianIC2d_tet deleted file mode 100644 index 3d17e7cdb4b..00000000000 --- a/examples/PACKAGES/atc/mesh/in.gaussianIC2d_tet +++ /dev/null @@ -1,40 +0,0 @@ -echo both -units real -atom_style atomic - -variable L equal 12 -variable l2 equal 6 -variable l equal 4 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region mdInternal block -$l $l -$l $l -$w $w - -boundary f f f # p -pair_style lj/cut 13.5 -read_data temp.init -fix ZWALLS all wall/reflect zlo EDGE zhi EDGE -mass 1 39.95 -pair_coeff 1 1 .238 3.405 13.5 -group internal region mdInternal - -fix AtC internal atc two_temperature Ar_ttm.mat -fix_modify AtC mesh read gaussianIC2d_tet.mesh -#fix_modify AtC mesh read gaussianIC2d_tet.exo -fix_modify AtC mesh write parsed_gaussianIC2d_tet.mesh -fix_modify AtC mesh output parsed_gaussianIC2d_tetMESH -fix_modify AtC output gaussianIC2d_tetFE 10 full_text - -fix_modify AtC initial temperature all 20.0 -# NOTE this is only gaussian in x -fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 -fix_modify AtC fix temperature 11 20.0 -fix_modify AtC fix temperature 12 20.0 -fix_modify AtC control thermal flux -fix_modify AtC extrinsic exchange on -fix_modify AtC extrinsic electron_integration explicit 10 - -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -timestep 1.0 -thermo 10 -run 100 diff --git a/examples/PACKAGES/atc/mesh/in.kernel2d_hex b/examples/PACKAGES/atc/mesh/in.kernel2d_hex deleted file mode 100644 index 8c61503672a..00000000000 --- a/examples/PACKAGES/atc/mesh/in.kernel2d_hex +++ /dev/null @@ -1,32 +0,0 @@ -echo both -units real -atom_style atomic - -# correct mass density = 1.0120 -# NOTE the mesh is not currently periodic, so the density estimate is off by a factor of 2 - -variable L equal 6 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region BOX block -$L $L -$L $L -$w $w - -boundary f f p -create_box 1 BOX -create_atoms 1 region BOX -mass 1 39.95 -pair_style lj/cut 13.5 -pair_coeff 1 1 .238 3.405 13.5 -group internal region BOX - -fix AtC internal atc hardy -fix_modify AtC kernel quartic_cylinder 5.0 -fix_modify AtC mesh read gaussianIC2d_hex.mesh -fix_modify AtC fields add mass_density -fix_modify AtC output kernel2d_hexFE 1 full_text binary -#dump CONFIG all custom 1 kernel2d_hexMD.dmp id type x y z - -thermo_style custom step cpu temp -timestep 0.0 -thermo 1 -run 2 diff --git a/examples/PACKAGES/atc/mesh/in.kernel2d_tet b/examples/PACKAGES/atc/mesh/in.kernel2d_tet deleted file mode 100644 index a7680e63527..00000000000 --- a/examples/PACKAGES/atc/mesh/in.kernel2d_tet +++ /dev/null @@ -1,28 +0,0 @@ -echo both -units real -atom_style atomic - -variable L equal 6 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region BOX block -$L $L -$L $L -$w $w - -boundary f f p -create_box 1 BOX -create_atoms 1 region BOX -mass 1 39.95 -pair_style lj/cut 13.5 -pair_coeff 1 1 .238 3.405 13.5 -group internal region BOX - -fix AtC internal atc hardy -fix_modify AtC kernel quartic_sphere 5.0 -fix_modify AtC mesh read gaussianIC2d_tet.mesh -fix_modify AtC fields add mass_density -fix_modify AtC output kernel2d_tetFE 1 full_text binary - -thermo_style custom step cpu temp -timestep 0.0 -thermo 1 -run 2 diff --git a/examples/PACKAGES/atc/mesh/in.mesh2d_tet b/examples/PACKAGES/atc/mesh/in.mesh2d_tet deleted file mode 100644 index 2c6059bf431..00000000000 --- a/examples/PACKAGES/atc/mesh/in.mesh2d_tet +++ /dev/null @@ -1,29 +0,0 @@ -echo both -units real -atom_style atomic - -variable L equal 6 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region BOX block -$L $L -$L $L -$w $w - -boundary f f p -create_box 1 BOX -create_atoms 1 region BOX -mass 1 39.95 -pair_style lj/cut 13.5 -pair_coeff 1 1 .238 3.405 13.5 -group internal region BOX - -fix AtC internal atc field -fix_modify AtC mesh read gaussianIC2d_tet.mesh -fix_modify AtC fields add mass_density -fix_modify AtC output mesh2d_tetFE 1 full_text binary - -dump CONFIG all custom 10 mesh2d_tet.dmp id type x y z - -thermo_style custom step cpu temp -timestep 0.0 -thermo 1 -run 2 diff --git a/examples/PACKAGES/atc/mesh/in.semicircle b/examples/PACKAGES/atc/mesh/in.semicircle deleted file mode 100644 index fbf87a7cb30..00000000000 --- a/examples/PACKAGES/atc/mesh/in.semicircle +++ /dev/null @@ -1,101 +0,0 @@ -# this input can be used to generate the benchmark for in.gaussianIC2d_hex_uniform -echo both -units real -atom_style atomic - -variable l equal 8 -variable g equal 2 -variable lg equal $l+$g -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -boundary f f f - -# region to create atoms -region bigCyl cylinder z 0. 0. ${lg} -$w $w -region offsetPlane block -${lg} $g -${lg} ${lg} -$w $w -region mdRegion intersect 2 bigCyl offsetPlane -#create_box 1 mdRegion -pair_style lj/cut 13.5 -read_data semicircle.init - -# region for internal atoms -region mdInternalCyl cylinder z 0. 0. $l -$w $w -region leftHalfPlane block INF 0. INF INF INF INF -region mdInternal intersect 2 mdInternalCyl leftHalfPlane - -# region for coupling ghosts -region rightHalfPlane block 0. INF INF INF INF INF -region mdGhost union 2 rightHalfPlane mdInternal side out - -#create_atoms 1 region mdRegion -#create_atoms 1 region mdInternal -#create_atoms 2 region mdGhost -#region outerGhost intersect 2 rightHalfPlane mdRegion -#create_atoms 3 region outerGhost - -#pair_style lj/cut 13.5 -fix ZWALLS all wall/reflect zlo EDGE zhi EDGE -#mass 1 39.95 -#pair_coeff 1 1 .238 3.405 13.5 -group internal region mdInternal -group ghost region mdGhost -#velocity internal create 40 102486 mom yes rot yes dist gaussian -#write_restart semicircle_init.rst - -# ATC commands -fix AtC internal atc thermal Ar_ttm.mat -fix_modify AtC boundary ghost -fix_modify AtC mesh read semicircle.mesh f f p -fix_modify AtC mesh nodeset_to_elementset 2 hole min -fix_modify AtC internal_quadrature off -fix_modify AtC time_integration fractional_step - -# initial conditions -fix_modify AtC fix temperature all 20. -fix_modify AtC control thermal rescale 10 -fix_modify AtC control tolerance 1.e-14 # tolerance needed to produce consistent parallel and serial results - -# initial output -#fix_modify AtC mesh output semicircle_mesh -#fix_modify AtC output semicircle_init 100 text binary -#dump D1 all atom 100 semicircle_init.dmp - -# run -timestep 5.0 -thermo 100 -run 500 - -# boundary conditions -fix_modify AtC unfix temperature all -fix_modify AtC fix temperature 1 20. -fix_modify AtC control thermal flux -fix_modify AtC control localized_lambda on - -# NOTE appears to be a problem with the temporal ramp function -variable delta_t equal 1000*5. -fix_modify AtC source temperature hole temporal_ramp 0. 0.0000000001 ${delta_t} - -# equilibrate filter -fix_modify AtC filter type exponential -fix_modify AtC filter scale 1000. -fix_modify AtC filter on - -# equilibration output -fix_modify AtC output semicircleFE 100 full_text #binary -#undump D1 -#dump D1 all atom 100 semicircle_equil.dmp - -# run -fix_modify AtC reset_time 0. -reset_timestep 0 -thermo 100 -run 1000 - -# heat source -# NOTE second run omitted as it causes diffs in parallel execution after just one timestep, not sure why -#fix_modify AtC source temperature hole 0.0000000001 -#fix_modify AtC output semicircleFE 1 full_text #binary -#undump D1 -#dump D1 all atom 100 semicircle.dmp -#run 1#000 diff --git a/examples/PACKAGES/atc/mesh/kernel2d_hex.screen b/examples/PACKAGES/atc/mesh/kernel2d_hex.screen deleted file mode 100644 index 854db8eef7a..00000000000 --- a/examples/PACKAGES/atc/mesh/kernel2d_hex.screen +++ /dev/null @@ -1,81 +0,0 @@ -LAMMPS (30 Aug 2013) -units real -atom_style atomic - -# correct mass density = 1.0120 -# NOTE the mesh is not currently periodic, so the density estimate is off by a factor of 2 - -variable L equal 6 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 -region BOX block -$L $L -$L $L -$w $w -region BOX block -6 $L -$L $L -$w $w -region BOX block -6 6 -$L $L -$w $w -region BOX block -6 6 -6 $L -$w $w -region BOX block -6 6 -6 6 -$w $w -region BOX block -6 6 -6 6 -2 $w -region BOX block -6 6 -6 6 -2 2 - -boundary f f p -create_box 1 BOX -Created orthogonal box = (-32.43 -32.43 -10.81) to (32.43 32.43 10.81) - 2 by 2 by 1 MPI processor grid -create_atoms 1 region BOX -Created 2304 atoms -mass 1 39.95 -pair_style lj/cut 13.5 -pair_coeff 1 1 .238 3.405 13.5 -group internal region BOX -2304 atoms in group internal - -fix AtC internal atc hardy -ATC: constructing kernel field estimate - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 -fix_modify AtC kernel quartic_cylinder 5.0 -fix_modify AtC mesh read gaussianIC2d_hex.mesh - ATC: read 388 nodes - ATC: read 173 HEX8 elements - ATC: created nodeset 11 with 22 nodes - ATC: created nodeset 12 with 22 nodes - ATC: WARNING: mesh is not aligned with the coordinate directions atom-to-element mapping will be expensive -fix_modify AtC fields add mass_density -fix_modify AtC output kernel2d_hexFE 1 full_text binary - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -#dump CONFIG all custom 1 kernel2d_hexMD.dmp id type x y z - -thermo_style custom step cpu temp -timestep 0.0 -thermo 1 -run 2 -Setting up run ... -Memory usage per processor = 490.313 Mbytes -Step CPU Temp - 0 0 0 - 1 0.0051858425 0 - 2 0.013777971 0 -Loop time of 0.0137943 on 4 procs for 2 steps with 2304 atoms - -Pair time (%) = 0.00913006 (66.1872) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00068748 (4.9838) -Outpt time (%) = 0.00271451 (19.6785) -Other time (%) = 0.00126225 (9.1505) - -Nlocal: 576 ave 576 max 576 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 2664 ave 2664 max 2664 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 91072 ave 92484 max 89660 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -FullNghs: 182144 ave 182144 max 182144 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 728576 -Ave neighs/atom = 316.222 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/mesh/kernel2d_tet.screen b/examples/PACKAGES/atc/mesh/kernel2d_tet.screen deleted file mode 100644 index 65d9223662f..00000000000 --- a/examples/PACKAGES/atc/mesh/kernel2d_tet.screen +++ /dev/null @@ -1,77 +0,0 @@ -LAMMPS (30 Aug 2013) -units real -atom_style atomic - -variable L equal 6 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 -region BOX block -$L $L -$L $L -$w $w -region BOX block -6 $L -$L $L -$w $w -region BOX block -6 6 -$L $L -$w $w -region BOX block -6 6 -6 $L -$w $w -region BOX block -6 6 -6 6 -$w $w -region BOX block -6 6 -6 6 -2 $w -region BOX block -6 6 -6 6 -2 2 - -boundary f f p -create_box 1 BOX -Created orthogonal box = (-32.43 -32.43 -10.81) to (32.43 32.43 10.81) - 2 by 2 by 1 MPI processor grid -create_atoms 1 region BOX -Created 2304 atoms -mass 1 39.95 -pair_style lj/cut 13.5 -pair_coeff 1 1 .238 3.405 13.5 -group internal region BOX -2304 atoms in group internal - -fix AtC internal atc hardy -ATC: constructing kernel field estimate - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 -fix_modify AtC kernel quartic_sphere 5.0 -fix_modify AtC mesh read gaussianIC2d_tet.mesh - ATC: read 485 nodes - ATC: read 1856 TET4 elements - ATC: created nodeset 11 with 32 nodes - ATC: created nodeset 12 with 32 nodes - ATC: WARNING: mesh is not aligned with the coordinate directions atom-to-element mapping will be expensive -fix_modify AtC fields add mass_density -fix_modify AtC output kernel2d_tetFE 1 full_text binary - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - - -thermo_style custom step cpu temp -timestep 0.0 -thermo 1 -run 2 -Setting up run ... -Memory usage per processor = 603.85 Mbytes -Step CPU Temp - 0 0 0 - 1 0.004981041 0 - 2 0.014793873 0 -Loop time of 0.0148094 on 4 procs for 2 steps with 2304 atoms - -Pair time (%) = 0.00903654 (61.0188) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000729501 (4.92592) -Outpt time (%) = 0.00340539 (22.9948) -Other time (%) = 0.001638 (11.0605) - -Nlocal: 576 ave 576 max 576 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 2664 ave 2664 max 2664 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 91072 ave 92484 max 89660 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -FullNghs: 182144 ave 182144 max 182144 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 728576 -Ave neighs/atom = 316.222 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/mesh/mesh2d_tet.screen b/examples/PACKAGES/atc/mesh/mesh2d_tet.screen deleted file mode 100644 index b96291c0c72..00000000000 --- a/examples/PACKAGES/atc/mesh/mesh2d_tet.screen +++ /dev/null @@ -1,78 +0,0 @@ -LAMMPS (30 Aug 2013) -units real -atom_style atomic - -variable L equal 6 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 -region BOX block -$L $L -$L $L -$w $w -region BOX block -6 $L -$L $L -$w $w -region BOX block -6 6 -$L $L -$w $w -region BOX block -6 6 -6 $L -$w $w -region BOX block -6 6 -6 6 -$w $w -region BOX block -6 6 -6 6 -2 $w -region BOX block -6 6 -6 6 -2 2 - -boundary f f p -create_box 1 BOX -Created orthogonal box = (-32.43 -32.43 -10.81) to (32.43 32.43 10.81) - 2 by 2 by 1 MPI processor grid -create_atoms 1 region BOX -Created 2304 atoms -mass 1 39.95 -pair_style lj/cut 13.5 -pair_coeff 1 1 .238 3.405 13.5 -group internal region BOX -2304 atoms in group internal - -fix AtC internal atc field -ATC: constructing shape function field estimate - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 -fix_modify AtC mesh read gaussianIC2d_tet.mesh - ATC: read 485 nodes - ATC: read 1856 TET4 elements - ATC: created nodeset 11 with 32 nodes - ATC: created nodeset 12 with 32 nodes - ATC: WARNING: mesh is not aligned with the coordinate directions atom-to-element mapping will be expensive -fix_modify AtC fields add mass_density -fix_modify AtC output mesh2d_tetFE 1 full_text binary - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - - -dump CONFIG all custom 10 mesh2d_tet.dmp id type x y z - -thermo_style custom step cpu temp -timestep 0.0 -thermo 1 -run 2 -Setting up run ... -Memory usage per processor = 11.9239 Mbytes -Step CPU Temp - 0 0 0 - 1 0.00502491 0 - 2 0.014554977 0 -Loop time of 0.0145697 on 4 procs for 2 steps with 2304 atoms - -Pair time (%) = 0.0089379 (61.3458) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000545084 (3.74122) -Outpt time (%) = 0.00334799 (22.9791) -Other time (%) = 0.00173873 (11.9339) - -Nlocal: 576 ave 576 max 576 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 2664 ave 2664 max 2664 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 91072 ave 92484 max 89660 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -FullNghs: 182144 ave 182144 max 182144 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 728576 -Ave neighs/atom = 316.222 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/mesh/semicircle.init b/examples/PACKAGES/atc/mesh/semicircle.init deleted file mode 100644 index 157df3ea523..00000000000 --- a/examples/PACKAGES/atc/mesh/semicircle.init +++ /dev/null @@ -1,6359 +0,0 @@ -LAMMPS data file from restart file: timestep = 0, procs = 1 - -3168 atoms - -1 atom types - --5.4050000000000004e+01 1.0810000000000000e+01 xlo xhi --5.4050000000000004e+01 5.4050000000000004e+01 ylo yhi --1.0810000000000000e+01 1.0810000000000000e+01 zlo zhi - -Masses - -1 39.95 - -Pair Coeffs - -1 0.238 3.405 - -Atoms - -1 1 -1.7566250000000000e+01 -4.9996250000000003e+01 -9.4587500000000002e+00 0 0 0 -2 1 -2.0268750000000001e+01 -4.9996250000000003e+01 -6.7562499999999996e+00 0 0 0 -3 1 -1.2161250000000001e+01 -4.9996250000000003e+01 -9.4587500000000002e+00 0 0 0 -4 1 -1.4863750000000000e+01 -4.9996250000000003e+01 -6.7562499999999996e+00 0 0 0 -5 1 -9.4587500000000002e+00 -5.2698750000000004e+01 -9.4587500000000002e+00 0 0 0 -6 1 -6.7562499999999996e+00 -4.9996250000000003e+01 -9.4587500000000002e+00 0 0 0 -7 1 -6.7562499999999996e+00 -5.2698750000000004e+01 -6.7562499999999996e+00 0 0 0 -8 1 -9.4587500000000002e+00 -4.9996250000000003e+01 -6.7562499999999996e+00 0 0 0 -9 1 -4.0537500000000000e+00 -5.2698750000000004e+01 -9.4587500000000002e+00 0 0 0 -10 1 -1.3512500000000001e+00 -4.9996250000000003e+01 -9.4587500000000002e+00 0 0 0 -11 1 -1.3512500000000001e+00 -5.2698750000000004e+01 -6.7562499999999996e+00 0 0 0 -12 1 -4.0537500000000000e+00 -4.9996250000000003e+01 -6.7562499999999996e+00 0 0 0 -13 1 1.3512500000000001e+00 -5.2698750000000004e+01 -9.4587500000000002e+00 0 0 0 -14 1 4.0537500000000000e+00 -4.9996250000000003e+01 -9.4587500000000002e+00 0 0 0 -15 1 4.0537500000000000e+00 -5.2698750000000004e+01 -6.7562499999999996e+00 0 0 0 -16 1 1.3512500000000001e+00 -4.9996250000000003e+01 -6.7562499999999996e+00 0 0 0 -17 1 6.7562500000000005e+00 -5.2698750000000004e+01 -9.4587500000000002e+00 0 0 0 -18 1 9.4587500000000002e+00 -4.9996250000000003e+01 -9.4587500000000002e+00 0 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0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -3166 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -3167 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 -3168 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 diff --git a/examples/PACKAGES/atc/mesh/semicircle.screen b/examples/PACKAGES/atc/mesh/semicircle.screen deleted file mode 100644 index c6248aa5963..00000000000 --- a/examples/PACKAGES/atc/mesh/semicircle.screen +++ /dev/null @@ -1,205 +0,0 @@ -LAMMPS (30 Aug 2013) -units real -atom_style atomic - -variable l equal 8 -variable g equal 2 -variable lg equal $l+$g -variable lg equal 8+$g -variable lg equal 8+2 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 -boundary f f f - -# region to create atoms -region bigCyl cylinder z 0. 0. ${lg} -$w $w -region bigCyl cylinder z 0. 0. 10 -$w $w -region bigCyl cylinder z 0. 0. 10 -2 $w -region bigCyl cylinder z 0. 0. 10 -2 2 -region offsetPlane block -${lg} $g -${lg} ${lg} -$w $w -region offsetPlane block -10 $g -${lg} ${lg} -$w $w -region offsetPlane block -10 2 -${lg} ${lg} -$w $w -region offsetPlane block -10 2 -10 ${lg} -$w $w -region offsetPlane block -10 2 -10 10 -$w $w -region offsetPlane block -10 2 -10 10 -2 $w -region offsetPlane block -10 2 -10 10 -2 2 -region mdRegion intersect 2 bigCyl offsetPlane -#create_box 1 mdRegion -pair_style lj/cut 13.5 -read_data semicircle.init -Reading data file ... - orthogonal box = (-54.05 -54.05 -10.81) to (10.81 54.05 10.81) - 2 by 2 by 1 MPI processor grid - 3168 atoms - 3168 velocities - -# region for internal atoms -region mdInternalCyl cylinder z 0. 0. $l -$w $w -region mdInternalCyl cylinder z 0. 0. 8 -$w $w -region mdInternalCyl cylinder z 0. 0. 8 -2 $w -region mdInternalCyl cylinder z 0. 0. 8 -2 2 -region leftHalfPlane block INF 0. INF INF INF INF -region mdInternal intersect 2 mdInternalCyl leftHalfPlane - -# region for coupling ghosts -region rightHalfPlane block 0. INF INF INF INF INF -region mdGhost union 2 rightHalfPlane mdInternal side out - -#create_atoms 1 region mdRegion -#create_atoms 1 region mdInternal -#create_atoms 2 region mdGhost -#region outerGhost intersect 2 rightHalfPlane mdRegion -#create_atoms 3 region outerGhost - -#pair_style lj/cut 13.5 -fix ZWALLS all wall/reflect zlo EDGE zhi EDGE -#mass 1 39.95 -#pair_coeff 1 1 .238 3.405 13.5 -group internal region mdInternal -1624 atoms in group internal -group ghost region mdGhost -904 atoms in group ghost -#velocity internal create 40 102486 mom yes rot yes dist gaussian -#write_restart semicircle_init.rst - -# ATC commands -fix AtC internal atc thermal Ar_ttm.mat -ATC: constructing thermal coupling with parameter file Ar_ttm.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 2 materials defined from Ar_ttm.mat -fix_modify AtC boundary ghost -fix_modify AtC mesh read semicircle.mesh f f p - ATC: read 398 nodes - ATC: read 176 HEX8 elements - ATC: P1, writing periodicity corrected mesh: periodic_semicircle.mesh - ATC: P3, writing periodicity corrected mesh: periodic_semicircle.mesh - ATC: condensed 199 periodic nodes in the 3 direction - ATC: created nodeset 1 with 44 nodes - ATC: created nodeset 2 with 4 nodes - ATC: P2, writing periodicity corrected mesh: periodic_semicircle.mesh - ATC: WARNING: mesh is not aligned with the coordinate directions atom-to-element mapping will be expensive - ATC: P0, writing periodicity corrected mesh: periodic_semicircle.mesh -fix_modify AtC mesh nodeset_to_elementset 2 hole min -fix_modify AtC internal_quadrature off -fix_modify AtC time_integration fractional_step - -# initial conditions -fix_modify AtC fix temperature all 20. -fix_modify AtC control thermal rescale 10 -fix_modify AtC control tolerance 1.e-14 # tolerance needed to produce consistent parallel and serial results - -# initial output -#fix_modify AtC mesh output semicircle_mesh -#fix_modify AtC output semicircle_init 100 text binary -#dump D1 all atom 100 semicircle_init.dmp - -# run -timestep 5.0 -thermo 100 -run 500 -Setting up run ... -Memory usage per processor = 52.3462 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 20.498895 -5250.6971 0 -5057.1829 -1088.0506 - 100 10.255763 -5131.7808 0 -5034.9641 -671.92179 - 200 10.255763 -5194.8934 0 -5098.0766 -664.20614 - 300 10.255763 -5191.6455 0 -5094.8288 -564.44341 - 400 10.255763 -5185.5031 0 -5088.6864 -611.34498 - 500 10.255763 -5185.1021 0 -5088.2853 -686.81479 -Loop time of 9.08358 on 4 procs for 500 steps with 3168 atoms - -Pair time (%) = 2.5019 (27.5431) -Neigh time (%) = 0.0543029 (0.597814) -Comm time (%) = 0.724279 (7.97349) -Outpt time (%) = 0.000456929 (0.00503028) -Other time (%) = 5.80264 (63.8806) - -Nlocal: 792 ave 944 max 640 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 860 ave 888 max 832 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 95743.8 ave 114417 max 76793 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 191488 ave 228943 max 153856 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 765950 -Ave neighs/atom = 241.777 -Neighbor list builds = 5 -Dangerous builds = 0 - -# boundary conditions -fix_modify AtC unfix temperature all -fix_modify AtC fix temperature 1 20. -fix_modify AtC control thermal flux -fix_modify AtC control localized_lambda on - -# NOTE appears to be a problem with the temporal ramp function -variable delta_t equal 1000*5. -fix_modify AtC source temperature hole temporal_ramp 0. 0.0000000001 ${delta_t} -fix_modify AtC source temperature hole temporal_ramp 0. 0.0000000001 5000 - -# equilibrate filter -fix_modify AtC filter type exponential -fix_modify AtC filter scale 1000. -fix_modify AtC filter on - -# equilibration output -fix_modify AtC output semicircleFE 100 full_text #binary - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -#undump D1 -#dump D1 all atom 100 semicircle_equil.dmp - -# run -fix_modify AtC reset_time 0. -reset_timestep 0 -thermo 100 -run 1000 -Setting up run ... -Memory usage per processor = 65.9216 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 10.255763 -5185.1021 0 -5088.2853 -686.81479 - 100 9.9160769 -5177.6646 0 -5084.0545 -753.44628 - 200 10.215779 -5182.5539 0 -5086.1147 -721.64916 - 300 10.609664 -5183.8798 0 -5083.7222 -672.99308 - 400 10.754797 -5188.6804 0 -5087.1527 -620.77678 - 500 10.271869 -5184.1487 0 -5087.18 -643.71337 - 600 10.214975 -5184.0211 0 -5087.5894 -687.47365 - 700 10.231487 -5182.315 0 -5085.7274 -719.65308 - 800 10.245262 -5181.8268 0 -5085.1092 -707.19351 - 900 10.342331 -5183.9012 0 -5086.2673 -667.21622 - 1000 10.446039 -5184.9612 0 -5086.3482 -647.13367 -Loop time of 25.9666 on 4 procs for 1000 steps with 3168 atoms - -Pair time (%) = 4.93896 (19.0204) -Neigh time (%) = 0.0919983 (0.354294) -Comm time (%) = 1.34195 (5.16797) -Outpt time (%) = 0.0565627 (0.217828) -Other time (%) = 19.5372 (75.2395) - -Nlocal: 792 ave 944 max 640 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 860 ave 888 max 832 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 95600.8 ave 114809 max 76836 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 191202 ave 228917 max 153483 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 764806 -Ave neighs/atom = 241.416 -Neighbor list builds = 8 -Dangerous builds = 0 - -# heat source -# NOTE second run omitted as it causes diffs in parallel execution after just one timestep, not sure why -#fix_modify AtC source temperature hole 0.0000000001 -#fix_modify AtC output semicircleFE 1 full_text #binary -#undump D1 -#dump D1 all atom 100 semicircle.dmp -#run 1#000 diff --git a/examples/PACKAGES/atc/mesh/si_semicircle.init b/examples/PACKAGES/atc/mesh/si_semicircle.init deleted file mode 100644 index 11ba9c78cb8..00000000000 --- a/examples/PACKAGES/atc/mesh/si_semicircle.init +++ /dev/null @@ -1,69277 +0,0 @@ -LAMMPS data file from restart file: timestep = 0, procs = 4 - -34628 atoms - -3 atom types - --1.3577374446156080e+02 1.0861899556924863e+01 xlo xhi 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2568 1 136 1127 - 2569 1 136 1128 - 2570 1 136 1525 - 2571 1 136 2041 - 2572 1 1847 1848 - 2573 1 1127 1128 - 2574 1 1525 1526 - 2575 1 110 111 - 2576 1 465 760 - 2577 1 671 672 - 2578 1 508 509 - 2579 1 508 1250 - 2580 1 508 1213 - 2581 1 508 1249 - 2582 1 508 2032 - 2583 1 508 2054 - 2584 1 868 869 - 2585 1 868 1704 - 2586 1 868 1571 - 2587 1 868 1628 - 2588 1 868 1627 - 2589 1 868 1697 - 2590 1 1213 1214 - 2591 1 1249 1250 - 2592 1 463 464 - 2593 1 463 1608 - 2594 1 463 672 - 2595 1 463 912 - 2596 1 463 1301 - 2597 1 464 465 - 2598 1 1301 1302 - 2599 1 1869 1870 - 2600 1 2053 2054 - -Masses - - 1 1.0 - 2 1.0 - 3 1.0 - 4 1.0 diff --git a/examples/PACKAGES/atc/molecule/harmonic_bonds.screen b/examples/PACKAGES/atc/molecule/harmonic_bonds.screen deleted file mode 100644 index 8657ecd6014..00000000000 --- a/examples/PACKAGES/atc/molecule/harmonic_bonds.screen +++ /dev/null @@ -1,123 +0,0 @@ -LAMMPS (30 Aug 2013) -units lj -lattice sc 1.0 -Lattice spacing in x,y,z = 1 1 1 -boundary p p p -neighbor 1.0 bin -neigh_modify every 5 delay 0 check yes - -atom_style full -bond_style quartic -#angle_style harmonic -pair_style lj/cut 2.5 -pair_modify table 0 -special_bonds lj 1.0 1.0 1.0 - -read_data harmonic_bonds.init -Scanning data file ... - 6 = max bonds/atom -Reading data file ... - orthogonal box = (-6.54473 -6.54473 -6.54473) to (6.54473 6.54473 6.54473) - 1 by 2 by 2 MPI processor grid - 2100 atoms - 2600 bonds -Finding 1-2 1-3 1-4 neighbors ... - 6 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 16 = max # of 1-4 neighbors - 18 = max # of special neighbors - -# k b1 b2 rc U0 -bond_coeff 1 1434.3 -0.7589 0.00 1.5 67.2234 -pair_coeff * * 1.0 1.0 2.5 - -timestep 0.005 -fix 1 all npt temp 0.3 0.3 1.0 iso 0.1 0.1 10.0 -thermo_style custom step temp etotal evdwl ebond pxx pyy pzz lz -thermo_modify flush yes -thermo 100 -reset_timestep 0 - - -######################################################################## -variable l equal xhi -#region MESH block xlo xhi ylo yhi zlo zhi -region MESH block -$l $l -$l $l -$l $l -region MESH block -6.5447300000000003806 $l -$l $l -$l $l -region MESH block -6.5447300000000003806 6.5447300000000003806 -$l $l -$l $l -region MESH block -6.5447300000000003806 6.5447300000000003806 -6.5447300000000003806 $l -$l $l -region MESH block -6.5447300000000003806 6.5447300000000003806 -6.5447300000000003806 6.5447300000000003806 -$l $l -region MESH block -6.5447300000000003806 6.5447300000000003806 -6.5447300000000003806 6.5447300000000003806 -6.5447300000000003806 $l -region MESH block -6.5447300000000003806 6.5447300000000003806 -6.5447300000000003806 6.5447300000000003806 -6.5447300000000003806 6.5447300000000003806 -group MESH region MESH -2100 atoms in group MESH -# ID group atc PhysicsType ParameterFile -fix ATC all atc field -ATC: constructing shape function field estimate - ATC: version 2.0 - ATC: peratom PE compute created with ID: 5 -fix_modify ATC fields add mass_density energy stress heat_flux -# ID part keywords nx ny nz region -fix_modify ATC mesh create 4 4 1 MESH p p p - ATC: created uniform mesh with 50 nodes, 16 unique nodes, and 16 elements -fix_modify ATC bond_interactions on -fix_modify ATC pair_interactions off -fix_modify ATC output nodeset all average energy -fix_modify ATC output nodeset all average stress -fix_modify ATC output harmonic_bondsFE 100 full_text binary tensor_components - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -######################################################################## - -dump d1 all custom 1000 config.dmp id type mol x y z ix iy iz -run 1000 -Setting up run ... -WARNING: Inconsistent image flags (../domain.cpp:607) - ATC: computing bond matrix ...........done -Memory usage per processor = 22.5059 Mbytes -Step Temp TotEng E_vdwl E_bond Pxx Pyy Pzz Lz - 0 0 27.418101 -4.9222297 32.340331 -6.4375188 -5.3652966 -8.8338595 13.08946 - ATC: computing bond matrix ...........done - 100 2.2145029 25.770666 -4.6618339 27.112327 1.4701161 2.16737 2.7891188 13.107872 - ATC: computing bond matrix ...........done - 200 1.6441119 24.285276 -4.6100702 26.430353 -0.2111306 0.11829479 -0.34968383 13.21971 - ATC: computing bond matrix ...........done - 300 1.2519109 23.218023 -4.7073226 26.048373 -0.90980473 -0.55453672 -1.175576 13.280803 - ATC: computing bond matrix ...........done - 400 1.0087196 22.413664 -4.8800967 25.781401 -0.94622376 -0.72705532 -0.96132435 13.209446 - ATC: computing bond matrix ...........done - 500 0.85508692 21.781946 -5.1146958 25.614623 -0.25867636 0.45882845 -1.5464988 13.067112 - ATC: computing bond matrix ...........done - 600 0.72896043 21.277404 -5.3122654 25.496749 -0.23318524 -0.79102184 -0.28592714 12.940731 - ATC: computing bond matrix ...........done - 700 0.63573201 20.877991 -5.4819279 25.406775 -0.22930105 0.17264694 -0.13977843 12.838254 - ATC: computing bond matrix ...........done - 800 0.54900117 20.560582 -5.6107452 25.348218 -0.40709766 -0.32952441 -0.39623019 12.765768 - ATC: computing bond matrix ...........done - 900 0.4864295 20.309827 -5.7089607 25.289491 0.18995702 -0.4389685 0.32204857 12.716563 - ATC: computing bond matrix ...........done - 1000 0.43059305 20.104384 -5.8079042 25.266707 -0.0082532778 0.34329484 0.20699648 12.673678 -Loop time of 2.37561 on 4 procs for 1000 steps with 2100 atoms - -Pair time (%) = 1.15772 (48.7335) -Bond time (%) = 0.108688 (4.57518) -Neigh time (%) = 0.317073 (13.347) -Comm time (%) = 0.327571 (13.7889) -Outpt time (%) = 0.0205073 (0.863244) -Other time (%) = 0.444053 (18.6922) - -Nlocal: 525 ave 530 max 523 min -Histogram: 2 1 0 0 0 0 0 0 0 1 -Nghost: 3067.75 ave 3080 max 3059 min -Histogram: 2 0 0 0 0 1 0 0 0 1 -Neighs: 48006.5 ave 48692 max 47634 min -Histogram: 1 1 1 0 0 0 0 0 0 1 -FullNghs: 96013 ave 97189 max 95320 min -Histogram: 2 0 0 1 0 0 0 0 0 1 - -Total # of neighbors = 384052 -Ave neighs/atom = 182.882 -Ave special neighs/atom = 13.3324 -Neighbor list builds = 28 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/molecule/in.harmonic_bonds b/examples/PACKAGES/atc/molecule/in.harmonic_bonds deleted file mode 100644 index 4f35fb9cd9b..00000000000 --- a/examples/PACKAGES/atc/molecule/in.harmonic_bonds +++ /dev/null @@ -1,55 +0,0 @@ -# run018 <017/tolammps.py -> input.lammps -# T->0.3 harmonic->quartic -# Np=900 -# f=6 -# dens = 0.80 -# rigid wall: none - -log harmonic_bonds.log -echo both -units lj -lattice sc 1.0 -boundary p p p -neighbor 1.0 bin -neigh_modify every 5 delay 0 check yes - -atom_style full -bond_style quartic -#angle_style harmonic -pair_style lj/cut 2.5 -pair_modify table 0 -special_bonds lj 1.0 1.0 1.0 - -read_data harmonic_bonds.init - -# k b1 b2 rc U0 -bond_coeff 1 1434.3 -0.7589 0.00 1.5 67.2234 -pair_coeff * * 1.0 1.0 2.5 - -timestep 0.005 -fix 1 all npt temp 0.3 0.3 1.0 iso 0.1 0.1 10.0 -thermo_style custom step temp etotal evdwl ebond pxx pyy pzz lz -thermo_modify flush yes -thermo 100 -reset_timestep 0 - - -######################################################################## -variable l equal xhi -#region MESH block xlo xhi ylo yhi zlo zhi -region MESH block -$l $l -$l $l -$l $l -group MESH region MESH -# ID group atc PhysicsType ParameterFile -fix ATC all atc field -fix_modify ATC fields add mass_density energy stress heat_flux -# ID part keywords nx ny nz region -fix_modify ATC mesh create 4 4 1 MESH p p p -fix_modify ATC bond_interactions on -fix_modify ATC pair_interactions off -fix_modify ATC output nodeset all average energy -fix_modify ATC output nodeset all average stress -fix_modify ATC output harmonic_bondsFE 100 full_text binary tensor_components -######################################################################## - -dump d1 all custom 1000 config.dmp id type mol x y z ix iy iz -run 1000 diff --git a/examples/PACKAGES/atc/molecule/in.polarize b/examples/PACKAGES/atc/molecule/in.polarize deleted file mode 100644 index d1c58127411..00000000000 --- a/examples/PACKAGES/atc/molecule/in.polarize +++ /dev/null @@ -1,120 +0,0 @@ -### -echo both -log log.polarize - -variable nstepsequil equal 1000000 -variable nsteps equal 100 -variable temp equal 300.0 -variable tdamp equal 0.100 -variable x_dim equal 50 -variable y_dim equal 50 -variable z_fluid equal 37.7919 -variable efieldz equal -0.0723725329978652551934 -variable x_max equal ${x_dim}/2 -variable y_max equal ${y_dim}/2 -variable fluid_half_thickness equal ${z_fluid}/2 -variable buffer equal 2.45 -variable zhiwall equal ${fluid_half_thickness}+${buffer} -variable zlowall equal -${fluid_half_thickness}-${buffer} -variable zmaxatc equal ${fluid_half_thickness}+10 -variable zmaxsub equal ${zmaxatc}-0.1 -variable zmaxsup equal ${zmaxatc}+0.1 - -variable cellatc equal 5 - - -units metal -atom_style full -dimension 3 -newton off -neighbor 2 bin -neigh_modify every 1 delay 1 check no -boundary p p f -kspace_style pppm 1e-5 -kspace_modify slab 3.0 -pair_style lj/cut/coul/long 13.0 13.0 -bond_style harmonic -angle_style harmonic -read_data waterequil.init - - -#velocity all create 0.0 482748 dist uniform - -lattice sc 0.05 - -#region ATC block EDGE EDGE EDGE EDGE -${zmaxatc} ${zmaxatc} units box -#variable nelemelec equal round(2*${zmaxatc}/0.05) -region ATC block EDGE EDGE EDGE EDGE EDGE EDGE units box -# region ATC block EDGE EDGE EDGE EDGE 0.0 0.05 units box -#region ATC block -${fem_atc} ${fem_atc} -${fem_atc} ${fem_atc} -${fem_atc} ${fem_atc} units box -variable nelem equal 2 -# variable nelem equal 1 - -group water type 1 2 -group hyd type 1 -group oxy type 2 - -timestep 0.0005 -dielectric 1.0 - -pair_coeff 1 * 0.0 0.0 -pair_coeff 2 2 0.006596 3.1507 - -bond_coeff 1 19.513855 0.957200 - -angle_coeff 1 2.385027 104.519997 - -special_bonds amber - -#fix 2 all nvt temp ${temp} ${temp} ${tdamp} - -fix lowall oxy wall/lj1043 zlo ${zlowall} 0.1351 3.1507 11.0275 units box -fix hiwall oxy wall/lj1043 zhi ${zhiwall} 0.1351 3.1507 11.0275 units box - -fix efield all efield 0. 0. v_efieldz - -# assign SHAKE fixes -fix 1 all shake 0.00001 500 5000 b 1 a 1 - -thermo 100 -thermo_style custom step temp ke pe etotal f_efield f_lowall f_hiwall - -variable dumpfreq equal 1 - -#dump 1 all atom 500 waterequil.dump -#dump_modify 1 image yes scale no flush yes - -#run ${nstepsequil} - -#write_restart waterequil.restart - -#unfix 2 -fix 3 all nve - -fix AtC all atc hardy -fix_modify AtC mesh create 1 1 ${nelem} ATC p p f -#fix_modify AtC_half mesh create 1 1 ${nelem} ATC p p f -fix_modify AtC kernel cell 25 25 ${cellatc} -fix_modify AtC atom_element_map eulerian ${dumpfreq} -fix_modify AtC fields none -fix_modify AtC fields add dipole_moment mass_density -fix_modify AtC add_molecule small Water water -fix_modify AtC output polarizeFE ${dumpfreq} text vector_components -run ${nsteps} - - -#fix AtCH hyd atc field -#fix_modify AtCH mesh create 1 1 ${nelemelec} ATC p p f -#fix_modify AtCH atom_element_map eulerian ${dumpfreq} -#fix_modify AtCH fields add number_density -#fix_modify AtCH output FEH ${dumpfreq} text binary - -#fix AtCO oxy atc field -#fix_modify AtCO mesh create 1 1 ${nelemelec} ATC p p f -#fix_modify AtCO atom_element_map eulerian ${dumpfreq} -#fix_modify AtCO fields add number_density -#fix_modify AtCO output FEO ${dumpfreq} text binary - -#run ${nsteps} - -#write_restart waterendpolarize.restart diff --git a/examples/PACKAGES/atc/molecule/in.quartic_bonds b/examples/PACKAGES/atc/molecule/in.quartic_bonds deleted file mode 100644 index 661e72dd906..00000000000 --- a/examples/PACKAGES/atc/molecule/in.quartic_bonds +++ /dev/null @@ -1,60 +0,0 @@ -# run019 <016/tolammps.py -> input.lammps -# T=0.3 harmonic -# Np=900 -# f=6 -# dens = 0.80 -# rigid wall: none - -log quartic_bonds.log -echo both -units lj -lattice sc 1.0 -boundary p p p -neighbor 1.0 bin -neigh_modify every 5 delay 0 check yes - -atom_style full -bond_style harmonic -#angle_style harmonic -pair_style lj/cut 2.5 -pair_modify table 0 -special_bonds lj 0.0 1.0 1.0 - -read_data quartic_bonds.data - -special_bonds lj 0.0 1.0 1.0 - -bond_coeff 1 100.0 1.0 - -pair_coeff * * 1.0 1.0 2.5 - -timestep 0.005 - -fix NPT all npt temp 1.0 1.0 1.0 iso 0.1 0.1 10.0 - -thermo_style custom step temp etotal evdwl ebond pxx pyy pzz lz -thermo_modify flush yes -thermo 100 - -######################################################################## -variable l equal xhi -region MESH block -$l $l -$l $l -$l $l -group MESH region MESH -# ID group atc PhysicsType ParameterFile -fix ATC MESH atc field -fix_modify ATC atom_element_map eulerian 100 -fix_modify ATC fields add mass_density energy stress -## ID part keywords nx ny nz region -fix_modify ATC mesh create 4 4 1 MESH p p p -fix_modify ATC bond_interactions on -fix_modify ATC pair_interactions on -fix_modify ATC output nodeset all average energy -fix_modify ATC output nodeset all average stress -fix_modify ATC output quartic_bondsFE 100 full_text binary tensor_components -######################################################################### - -reset_timestep 0 - -dump d1 all custom 10000 config.dmp id type mol x y z ix iy iz - -run 400 diff --git a/examples/PACKAGES/atc/molecule/in.water b/examples/PACKAGES/atc/molecule/in.water deleted file mode 100644 index 775749db01a..00000000000 --- a/examples/PACKAGES/atc/molecule/in.water +++ /dev/null @@ -1,96 +0,0 @@ -log water.log - -variable nstepsequil equal 500000 -variable nsteps equal 1000#2500000 -variable temp equal 300.0 -variable tdamp equal 0.100 -variable x_dim equal 20 -variable y_dim equal 20 -variable z_fluid equal 30 -variable efieldz equal -5 -variable seed equal 868026 -variable x_max equal ${x_dim}/2 -variable y_max equal ${y_dim}/2 -variable fluid_half_thickness equal ${z_fluid}/2 -#variable zmaxatc equal ${fluid_half_thickness} -#variable zmaxsub equal ${zmaxatc}-0.1 -#variable zmaxsup equal ${zmaxatc}+0.1 - -units metal -atom_style full -dimension 3 -newton off -neighbor 2 bin -neigh_modify every 1 delay 3 check yes -boundary p p p -kspace_style pppm 1e-4 -pair_style lj/cut/coul/long 13.0 9.0 -bond_style harmonic -angle_style harmonic -#read_data waterbox.dat # for equilibration -read_data water.init - -lattice sc 0.05 - -region ATC block EDGE EDGE EDGE EDGE EDGE EDGE units box -#variable nelem equal round(2*${zmaxatc}/0.05) -variable nelem equal 1 - -group water type 1 2 -group hyd type 1 -group oxy type 2 - -timestep 0.0005 -thermo 100 - -thermo_style custom step temp epair emol etotal press - -dielectric 1.0 - -pair_coeff 1 * 0.0 0.0 -pair_coeff 2 2 0.006596 3.1507 -bond_coeff 1 19.513855 0.957200 - -angle_coeff 1 2.385027 104.519997 - -special_bonds amber - -# assign SHAKE fixes -##fix 1 water shake 0.01 3 0 b 1 a 1 - -#velocity all create 0.0 1 rot yes dist uniform # for equilibration - -variable dumpfreq equal 100 - -dump 1 all atom 500 waterequil.dump -dump_modify 1 image yes scale no flush yes - -fix 2 all nvt temp ${temp} ${temp} ${tdamp} - - -fix press_avetime all ave/time 10 1 10 c_thermo_press ave running file pressdata.log - -#run ${nstepsequil} - -fix efield all efield 0. 0. v_efieldz - -#run ${nstepsequil} - -unfix 2 -#fix 3 all nve - -fix AtC all atc species_electrostatic water.mat -fix_modify AtC mesh create 1 1 ${nelem} ATC p p p -fix_modify AtC atom_element_map eulerian ${dumpfreq} -fix_modify AtC internal_quadrature off -fix_modify AtC atom_weight multiscale -fix_modify AtC add_species Hyd type 1 -fix_modify AtC add_species Oxy type 2 -fix_modify AtC add_molecule small Water water -fix_modify AtC fix electric_potential all 0. -fix_modify AtC extrinsic short_range off -fix_modify AtC output waterFE ${dumpfreq} text binary - -run ${nsteps} - -#write_restart water.restart # for equilibration diff --git a/examples/PACKAGES/atc/molecule/polarize.screen b/examples/PACKAGES/atc/molecule/polarize.screen deleted file mode 100644 index 8475c6d9724..00000000000 --- a/examples/PACKAGES/atc/molecule/polarize.screen +++ /dev/null @@ -1,316 +0,0 @@ -LAMMPS (30 Aug 2013) -log log.polarize - -variable nstepsequil equal 1000000 -variable nsteps equal 100 -variable temp equal 300.0 -variable tdamp equal 0.100 -variable x_dim equal 50 -variable y_dim equal 50 -variable z_fluid equal 37.7919 -variable efieldz equal -0.0723725329978652551934 -variable x_max equal ${x_dim}/2 -variable x_max equal 50/2 -variable y_max equal ${y_dim}/2 -variable y_max equal 50/2 -variable fluid_half_thickness equal ${z_fluid}/2 -variable fluid_half_thickness equal 37.791899999999998272/2 -variable buffer equal 2.45 -variable zhiwall equal ${fluid_half_thickness}+${buffer} -variable zhiwall equal 18.895949999999999136+${buffer} -variable zhiwall equal 18.895949999999999136+2.4500000000000001776 -variable zlowall equal -${fluid_half_thickness}-${buffer} -variable zlowall equal -18.895949999999999136-${buffer} -variable zlowall equal -18.895949999999999136-2.4500000000000001776 -variable zmaxatc equal ${fluid_half_thickness}+10 -variable zmaxatc equal 18.895949999999999136+10 -variable zmaxsub equal ${zmaxatc}-0.1 -variable zmaxsub equal 28.895949999999999136-0.1 -variable zmaxsup equal ${zmaxatc}+0.1 -variable zmaxsup equal 28.895949999999999136+0.1 - -variable cellatc equal 5 - - -units metal -atom_style full -dimension 3 -newton off -neighbor 2 bin -neigh_modify every 1 delay 1 check no -boundary p p f -kspace_style pppm 1e-5 -kspace_modify slab 3.0 -pair_style lj/cut/coul/long 13.0 13.0 -bond_style harmonic -angle_style harmonic -read_data waterequil.init -Scanning data file ... - 2 = max bonds/atom - 1 = max angles/atom -Reading data file ... - orthogonal box = (-25 -25 -21.8959) to (25 25 21.8959) - 2 by 2 by 1 MPI processor grid - 9474 atoms - 9474 velocities - 6316 bonds - 3158 angles -Finding 1-2 1-3 1-4 neighbors ... - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - - -#velocity all create 0.0 482748 dist uniform - -lattice sc 0.05 -Lattice spacing in x,y,z = 0.05 0.05 0.05 - -#region ATC block EDGE EDGE EDGE EDGE -${zmaxatc} ${zmaxatc} units box -#variable nelemelec equal round(2*${zmaxatc}/0.05) -region ATC block EDGE EDGE EDGE EDGE EDGE EDGE units box -# region ATC block EDGE EDGE EDGE EDGE 0.0 0.05 units box -#region ATC block -${fem_atc} ${fem_atc} -${fem_atc} ${fem_atc} -${fem_atc} ${fem_atc} units box -variable nelem equal 2 -# variable nelem equal 1 - -group water type 1 2 -9474 atoms in group water -group hyd type 1 -6316 atoms in group hyd -group oxy type 2 -3158 atoms in group oxy - -timestep 0.0005 -dielectric 1.0 - -pair_coeff 1 * 0.0 0.0 -pair_coeff 2 2 0.006596 3.1507 - -bond_coeff 1 19.513855 0.957200 - -angle_coeff 1 2.385027 104.519997 - -special_bonds amber -Finding 1-2 1-3 1-4 neighbors ... - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - -#fix 2 all nvt temp ${temp} ${temp} ${tdamp} - -fix lowall oxy wall/lj1043 zlo ${zlowall} 0.1351 3.1507 11.0275 units box -fix lowall oxy wall/lj1043 zlo -21.345949999999998425 0.1351 3.1507 11.0275 units box -fix hiwall oxy wall/lj1043 zhi ${zhiwall} 0.1351 3.1507 11.0275 units box -fix hiwall oxy wall/lj1043 zhi 21.345949999999998425 0.1351 3.1507 11.0275 units box - -fix efield all efield 0. 0. v_efieldz - -# assign SHAKE fixes -fix 1 all shake 0.00001 500 5000 b 1 a 1 -Finding SHAKE clusters ... - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 3158 = # of frozen angles - -thermo 100 -thermo_style custom step temp ke pe etotal f_efield f_lowall f_hiwall - -variable dumpfreq equal 1 - -#dump 1 all atom 500 waterequil.dump -#dump_modify 1 image yes scale no flush yes - -#run ${nstepsequil} - -#write_restart waterequil.restart - -#unfix 2 -fix 3 all nve - -fix AtC all atc hardy -ATC: constructing kernel field estimate - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 -fix_modify AtC mesh create 1 1 ${nelem} ATC p p f -fix_modify AtC mesh create 1 1 2 ATC p p f - ATC: created uniform mesh with 12 nodes, 3 unique nodes, and 2 elements -#fix_modify AtC_half mesh create 1 1 ${nelem} ATC p p f -fix_modify AtC kernel cell 25 25 ${cellatc} -fix_modify AtC kernel cell 25 25 5 -fix_modify AtC atom_element_map eulerian ${dumpfreq} -fix_modify AtC atom_element_map eulerian 1 -fix_modify AtC fields none -fix_modify AtC fields add dipole_moment mass_density -fix_modify AtC add_molecule small Water water -fix_modify AtC output polarizeFE ${dumpfreq} text vector_components -fix_modify AtC output polarizeFE 1 text vector_components - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -run ${nsteps} -run 100 -PPPM initialization ... - G vector (1/distance) = 0.229056 - grid = 30 30 64 - stencil order = 5 - estimated absolute RMS force accuracy = 0.000159261 - estimated relative force accuracy = 1.10601e-05 - using double precision FFTs - 3d grid and FFT values/proc = 31944 14400 -Setting up run ... -SHAKE stats (type/ave/delta) on step 0 - 1 0.9572 3.63187e-08 - 1 104.52 3.67915e-06 - ATC: computing kernel matrix molecule ...done -Memory usage per processor = 50.0731 Mbytes -Step Temp KinEng PotEng TotEng efield lowall hiwall - 0 295.19689 240.96267 -1265.6426 -1024.6799 0 -25.236036 -26.079483 - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - ATC: computing kernel matrix molecule ...done - 100 296.18885 241.77239 -1266.3101 -1024.5377 0 -25.105524 -26.164269 -Loop time of 39.4264 on 4 procs for 100 steps with 9474 atoms - -Pair time (%) = 15.485 (39.2757) -Bond time (%) = 0.00152647 (0.00387171) -Kspce time (%) = 2.45746 (6.23305) -Neigh time (%) = 19.0463 (48.3087) -Comm time (%) = 0.193679 (0.491242) -Outpt time (%) = 0.000291049 (0.00073821) -Other time (%) = 2.24208 (5.68676) - -FFT time (% of Kspce) = 0.656798 (26.7267) -FFT Gflps 3d (1d only) = 1.92257 5.45241 - -Nlocal: 2368.5 ave 2387 max 2357 min -Histogram: 1 1 0 0 1 0 0 0 0 1 -Nghost: 9049.75 ave 9086 max 9029 min -Histogram: 2 0 0 0 1 0 0 0 0 1 -Neighs: 1.94028e+06 ave 1.95668e+06 max 1.92845e+06 min -Histogram: 1 0 1 1 0 0 0 0 0 1 -FullNghs: 2.74796e+06 ave 2.77359e+06 max 2.72966e+06 min -Histogram: 1 0 1 0 1 0 0 0 0 1 - -Total # of neighbors = 10991852 -Ave neighs/atom = 1160.21 -Ave special neighs/atom = 2 -Neighbor list builds = 100 -Dangerous builds = 0 - - -#fix AtCH hyd atc field -#fix_modify AtCH mesh create 1 1 ${nelemelec} ATC p p f -#fix_modify AtCH atom_element_map eulerian ${dumpfreq} -#fix_modify AtCH fields add number_density -#fix_modify AtCH output FEH ${dumpfreq} text binary - -#fix AtCO oxy atc field -#fix_modify AtCO mesh create 1 1 ${nelemelec} ATC p p f -#fix_modify AtCO atom_element_map eulerian ${dumpfreq} -#fix_modify AtCO fields add number_density -#fix_modify AtCO output FEO ${dumpfreq} text binary - -#run ${nsteps} - -#write_restart waterendpolarize.restart diff --git a/examples/PACKAGES/atc/molecule/quartic_bonds.data b/examples/PACKAGES/atc/molecule/quartic_bonds.data deleted file mode 100644 index 9e7b18e8823..00000000000 --- a/examples/PACKAGES/atc/molecule/quartic_bonds.data +++ /dev/null @@ -1,4727 +0,0 @@ - - - 2100 atoms - 2600 bonds - 0 angles - 0 dihedrals - 0 impropers - - 4 atom types - 1 bond types - - -6.54473000 6.54473000 xlo xhi - -6.54473000 6.54473000 ylo yhi - -6.54473000 6.54473000 zlo zhi - -Atoms - - 1 1 4 0.00 3.1312 -3.4487 0.0619 -1 0 0 - 2 1 1 0.00 3.3139 -3.9521 -0.7947 -1 0 0 - 3 1 1 0.00 3.3570 -4.1740 -1.8680 -1 0 0 - 4 2 4 0.00 -2.7485 5.5431 -0.2604 0 -1 0 - 5 2 1 0.00 -2.4261 6.2933 -0.8372 0 -1 0 - 6 2 1 0.00 -3.0811 -6.0948 -1.2326 0 0 0 - 7 3 4 0.00 -5.0191 -0.5740 1.0470 0 -1 0 - 8 3 1 0.00 -4.2591 -0.3321 1.8617 0 -1 0 - 9 3 1 0.00 -4.1726 0.4819 2.2905 0 -1 0 - 10 4 4 0.00 -4.7666 4.5771 -6.2657 1 -1 0 - 11 4 1 0.00 -5.1360 4.0351 6.1842 1 -1 -1 - 12 4 1 0.00 -5.3384 3.1851 5.8184 1 -1 -1 - 13 5 4 0.00 -2.8714 2.4206 -5.4022 0 0 0 - 14 5 1 0.00 -2.9338 2.0520 -4.4742 0 0 0 - 15 5 1 0.00 -3.7204 1.5226 -4.3161 0 0 0 - 16 6 4 0.00 -3.0784 5.7314 3.9601 0 -1 -1 - 17 6 1 0.00 -2.7220 5.6414 4.8921 0 -1 -1 - 18 6 1 0.00 -3.7972 5.4070 5.2267 0 -1 -1 - 19 7 4 0.00 5.6840 3.1507 3.8283 0 -1 0 - 20 7 1 0.00 6.2694 2.2929 4.0359 0 -1 0 - 21 7 1 0.00 6.1924 2.9157 4.7168 0 -1 0 - 22 8 4 0.00 -1.0582 -2.6345 -5.3409 0 0 0 - 23 8 1 0.00 -0.2893 -2.4588 -5.2074 0 0 0 - 24 8 1 0.00 -0.8290 -3.1390 -4.5635 0 0 0 - 25 9 3 0.00 3.4790 -6.4225 4.1131 0 0 -1 - 26 9 1 0.00 3.9829 -5.8597 4.7497 0 0 -1 - 27 9 1 0.00 3.0975 -5.5659 4.5138 0 0 -1 - 28 10 3 0.00 -4.5603 -3.7139 -0.1425 0 0 0 - 29 10 1 0.00 -4.4729 -3.4416 -1.0567 0 0 0 - 30 10 1 0.00 -5.1844 -3.9735 -0.8077 0 0 0 - 31 11 4 0.00 4.4402 6.5237 -6.4887 0 -1 0 - 32 11 1 0.00 4.9053 -5.6879 -6.2953 0 0 0 - 33 11 1 0.00 4.9302 -5.1653 -5.3338 0 0 0 - 34 12 4 0.00 -6.1553 1.0129 3.6822 1 0 -1 - 35 12 1 0.00 -6.4328 0.3973 2.8748 1 0 -1 - 36 12 1 0.00 -5.7915 -0.1579 3.2249 1 0 -1 - 37 13 4 0.00 -1.0697 -2.4076 -1.1628 0 0 0 - 38 13 1 0.00 -0.5097 -1.7499 -1.5048 0 0 0 - 39 13 1 0.00 -1.2049 -2.2177 -2.1672 0 0 0 - 40 14 4 0.00 1.2759 1.4547 -3.8521 0 0 0 - 41 14 1 0.00 1.4954 1.1316 -4.9519 0 0 0 - 42 14 1 0.00 1.3297 2.0294 -5.1817 0 0 0 - 43 15 3 0.00 3.8289 5.9305 5.9918 0 -1 -1 - 44 15 1 0.00 2.8081 6.4280 6.1872 0 -1 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1 1.0 - 2 1.0 - 3 1.0 - 4 1.0 diff --git a/examples/PACKAGES/atc/molecule/quartic_bonds.screen b/examples/PACKAGES/atc/molecule/quartic_bonds.screen deleted file mode 100644 index 771a0608ea5..00000000000 --- a/examples/PACKAGES/atc/molecule/quartic_bonds.screen +++ /dev/null @@ -1,116 +0,0 @@ -LAMMPS (30 Aug 2013) -units lj -lattice sc 1.0 -Lattice spacing in x,y,z = 1 1 1 -boundary p p p -neighbor 1.0 bin -neigh_modify every 5 delay 0 check yes - -atom_style full -bond_style harmonic -#angle_style harmonic -pair_style lj/cut 2.5 -pair_modify table 0 -special_bonds lj 0.0 1.0 1.0 - -read_data quartic_bonds.init -Scanning data file ... - 6 = max bonds/atom -Reading data file ... - orthogonal box = (-6.54473 -6.54473 -6.54473) to (6.54473 6.54473 6.54473) - 1 by 2 by 2 MPI processor grid - 2100 atoms - 2600 bonds -Finding 1-2 1-3 1-4 neighbors ... - 6 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 16 = max # of 1-4 neighbors - 18 = max # of special neighbors - -special_bonds lj 0.0 1.0 1.0 - -bond_coeff 1 100.0 1.0 - -pair_coeff * * 1.0 1.0 2.5 - -timestep 0.005 - -fix NPT all npt temp 1.0 1.0 1.0 iso 0.1 0.1 10.0 - -thermo_style custom step temp etotal evdwl ebond pxx pyy pzz lz -thermo_modify flush yes -thermo 100 - -######################################################################## -variable l equal xhi -region MESH block -$l $l -$l $l -$l $l -region MESH block -6.5447300000000003806 $l -$l $l -$l $l -region MESH block -6.5447300000000003806 6.5447300000000003806 -$l $l -$l $l -region MESH block -6.5447300000000003806 6.5447300000000003806 -6.5447300000000003806 $l -$l $l -region MESH block -6.5447300000000003806 6.5447300000000003806 -6.5447300000000003806 6.5447300000000003806 -$l $l -region MESH block -6.5447300000000003806 6.5447300000000003806 -6.5447300000000003806 6.5447300000000003806 -6.5447300000000003806 $l -region MESH block -6.5447300000000003806 6.5447300000000003806 -6.5447300000000003806 6.5447300000000003806 -6.5447300000000003806 6.5447300000000003806 -group MESH region MESH -2100 atoms in group MESH -# ID group atc PhysicsType ParameterFile -fix ATC MESH atc field -ATC: constructing shape function field estimate - ATC: version 2.0 - ATC: peratom PE compute created with ID: 5 -fix_modify ATC atom_element_map eulerian 100 -fix_modify ATC fields add mass_density energy stress -## ID part keywords nx ny nz region -fix_modify ATC mesh create 4 4 1 MESH p p p - ATC: created uniform mesh with 50 nodes, 16 unique nodes, and 16 elements -fix_modify ATC bond_interactions on -fix_modify ATC pair_interactions on -fix_modify ATC output nodeset all average energy -fix_modify ATC output nodeset all average stress -fix_modify ATC output quartic_bondsFE 100 full_text binary tensor_components - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -######################################################################### - -reset_timestep 0 - -dump d1 all custom 10000 config.dmp id type mol x y z ix iy iz - -run 400 -Setting up run ... -WARNING: Inconsistent image flags (../domain.cpp:607) - ATC: computing bond matrix ..........done -Memory usage per processor = 24.4426 Mbytes -Step Temp TotEng E_vdwl E_bond Pxx Pyy Pzz Lz - 0 0 -4.2793581 -4.9222297 0.64287162 -0.122936 -0.43455241 -0.37510432 13.08946 - ATC: computing bond matrix ..........done - 100 0.51761758 -4.2411444 -5.3350909 0.31788979 -1.8360748 -1.7957803 -1.6501347 13.061394 - ATC: computing bond matrix ..........done - 200 0.55719016 -4.194575 -5.3921735 0.36221126 -0.83902447 -1.0583266 -0.82924205 12.978287 - ATC: computing bond matrix ..........done - 300 0.60702877 -4.114999 -5.4634339 0.43832539 -0.05969492 -0.37357729 0.1227012 12.887908 - ATC: computing bond matrix ..........done - 400 0.67773634 -4.0068285 -5.5021915 0.47924261 0.5562405 0.24275905 0.4181606 12.828709 -Loop time of 19.4332 on 4 procs for 400 steps with 2100 atoms - -Pair time (%) = 0.450128 (2.31628) -Bond time (%) = 0.01934 (0.0995206) -Neigh time (%) = 0.101799 (0.523842) -Comm time (%) = 0.129651 (0.667162) -Outpt time (%) = 0.00420249 (0.0216253) -Other time (%) = 18.7281 (96.3716) - -Nlocal: 525 ave 528 max 522 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 3037 ave 3052 max 3022 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Neighs: 45578.5 ave 45912 max 45191 min -Histogram: 1 0 0 1 0 0 0 0 1 1 -FullNghs: 91157 ave 91645 max 90702 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 364628 -Ave neighs/atom = 173.632 -Ave special neighs/atom = 13.3324 -Neighbor list builds = 9 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/molecule/water.init b/examples/PACKAGES/atc/molecule/water.init deleted file mode 100644 index 759e57ba122..00000000000 --- a/examples/PACKAGES/atc/molecule/water.init +++ /dev/null @@ -1,8170 +0,0 @@ -LAMMPS data file from restart file: timestep = 1000000, procs = 16 - -2709 atoms -1806 bonds -903 angles - -2 atom types -1 bond types -1 angle types - --1.5000000000000000e+01 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-901 1 1696 1697 1698 -902 1 1987 1988 1989 -903 1 1060 1061 1062 diff --git a/examples/PACKAGES/atc/molecule/water.mat b/examples/PACKAGES/atc/molecule/water.mat deleted file mode 100644 index 14a37b6f1e2..00000000000 --- a/examples/PACKAGES/atc/molecule/water.mat +++ /dev/null @@ -1,5 +0,0 @@ -material water metal - electric_field linear - permittivity - end -end diff --git a/examples/PACKAGES/atc/molecule/water.screen b/examples/PACKAGES/atc/molecule/water.screen deleted file mode 100644 index 75e0b7e0387..00000000000 --- a/examples/PACKAGES/atc/molecule/water.screen +++ /dev/null @@ -1,100 +0,0 @@ -LAMMPS (30 Aug 2013) -Scanning data file ... - 2 = max bonds/atom - 1 = max angles/atom -Reading data file ... - orthogonal box = (-15 -15 -15) to (15 15 15) - 1 by 2 by 2 MPI processor grid - 2709 atoms - 2709 velocities - 1806 bonds - 903 angles -Finding 1-2 1-3 1-4 neighbors ... - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors -Lattice spacing in x,y,z = 0.05 0.05 0.05 -2709 atoms in group water -1806 atoms in group hyd -903 atoms in group oxy -Finding 1-2 1-3 1-4 neighbors ... - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors -ATC: constructing electrostatic species coupling with parameter file water.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 1 materials defined from water.mat - ATC: creating fem_efield extrinsic model - ATC: 1 materials defined from water.mat - ATC: created uniform mesh with 8 nodes, 1 unique nodes, and 1 elements -Finding SHAKE clusters ... - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 903 = # of frozen angles - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: -NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationHyd -NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationOxy -species_concentration : species_concentrationHyd -species_concentration : species_concentrationOxy - -PPPM initialization ... - G vector (1/distance) = 0.297171 - grid = 18 18 18 - stencil order = 5 - estimated absolute RMS force accuracy = 0.00115732 - estimated relative force accuracy = 8.03715e-05 - using double precision FFTs - 3d grid and FFT values/proc = 6400 1620 -Setting up run ... - ATC: WARNING: material: [water] cannot find mass_density - ATC: WARNING: physics model: [species], material: [water] does not provide all interfaces for physics and will be treated as null - ATC: WARNING: all initial conditions for mass_density have not been defined and the undefined are assumed zero - ATC: WARNING: all initial conditions for charge_density have not been defined and the undefined are assumed zero - ATC: WARNING: all initial conditions for species_concentration have not been defined and the undefined are assumed zero - ATC: WARNING: material: [water] cannot find mass_density - ATC: WARNING: physics model: [species electrostatic], material: [water] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 110.158 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 295.5587 -442.89515 0 -373.937 -131998.23 - 100 290.87863 -434.43358 0 -366.56736 -44230.026 - 200 291.92834 -434.76926 0 -366.65812 -44008.69 - 300 300.25145 -435.04826 0 -364.99523 -44050.489 - 400 295.94333 -436.37626 0 -367.32837 -44134.004 - 500 291.82014 -433.60004 0 -365.51415 -43960.556 - 600 297.07921 -434.96259 0 -365.64968 -44403.145 - 700 290.21983 -434.02012 0 -366.30761 -44175.149 - 800 291.85669 -434.29732 0 -366.2029 -44436.275 - 900 301.54816 -436.20597 0 -365.85039 -44253.686 - 1000 295.98791 -434.24829 0 -365.19 -43743.988 -Loop time of 59.4778 on 4 procs for 1000 steps with 2709 atoms - -Pair time (%) = 50.9628 (85.6837) -Bond time (%) = 0.00689393 (0.0115908) -Kspce time (%) = 4.90648 (8.24926) -Neigh time (%) = 1.00524 (1.69011) -Comm time (%) = 0.578538 (0.972696) -Outpt time (%) = 0.019442 (0.0326879) -Other time (%) = 1.99843 (3.35996) - -FFT time (% of Kspce) = 0.683713 (13.9349) -FFT Gflps 3d (1d only) = 1.47928 3.47903 - -Nlocal: 677.25 ave 699 max 659 min -Histogram: 1 0 1 0 0 1 0 0 0 1 -Nghost: 11513.2 ave 11625 max 11415 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Neighs: 820083 ave 844320 max 799220 min -Histogram: 1 0 1 0 0 1 0 0 0 1 -FullNghs: 963001 ave 994085 max 936561 min -Histogram: 1 0 1 0 0 1 0 0 0 1 - -Total # of neighbors = 3852004 -Ave neighs/atom = 1421.93 -Ave special neighs/atom = 2 -Neighbor list builds = 15 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/molecule/waterequil.init b/examples/PACKAGES/atc/molecule/waterequil.init deleted file mode 100644 index fc550538356..00000000000 --- a/examples/PACKAGES/atc/molecule/waterequil.init +++ /dev/null @@ -1,28465 +0,0 @@ -LAMMPS data file from restart file: timestep = 1000000, procs = 10 - -9474 atoms -6316 bonds -3158 angles - -2 atom types -1 bond types -1 angle types - --2.5000000000000000e+01 2.5000000000000000e+01 xlo xhi --2.5000000000000000e+01 2.5000000000000000e+01 ylo yhi --2.1895949999999999e+01 2.1895949999999999e+01 zlo zhi - -Masses - -1 1.008 -2 15.9994 - -Pair Coeffs - -1 0 0 -2 0.006596 3.1507 - -Bond Coeffs - -1 19.5139 0.9572 - -Angle Coeffs - -1 2.38503 104.52 - -Atoms - -7930 2644 1 4.1499999999999998e-01 -2.0041136315684749e+01 -2.0427335900468989e+01 -1.4879801260756901e+01 1 0 0 -2108 703 2 -8.2999999999999996e-01 -1.9602889449740321e+01 -1.8438257817423700e+01 -1.8313879557278959e+01 0 0 0 -7932 2644 1 4.1499999999999998e-01 -2.1280286352138496e+01 -2.0365269610018473e+01 -1.5747297693193666e+01 1 0 0 -7931 2644 2 -8.2999999999999996e-01 -2.0365427047753627e+01 -2.0646745697822489e+01 -1.5753258017492870e+01 1 0 0 -47 16 2 -8.2999999999999996e-01 -2.2489496470382530e+01 -1.8870453437076691e+01 -1.8165973931570889e+01 0 -1 0 -46 16 1 4.1499999999999998e-01 -2.1705187173349564e+01 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-2008 -1.57806357087e-05 -0.00032048835088 -0.000370175468379 -2009 0.000808002262691 -0.00126908445336 0.00105303051342 -2010 0.000934262890693 0.000193722078881 -0.000358308361081 -2011 0.00052019451999 0.000863147539884 0.00158238044228 -2012 0.000962495936737 0.00132985105997 -0.000430111117849 -2013 0 0 0 -2014 0 0 0 -2015 0 0 0 -2016 0 0 0 diff --git a/examples/PACKAGES/atc/thermal/bar1d.screen b/examples/PACKAGES/atc/thermal/bar1d.screen deleted file mode 100644 index 3c7f8db212a..00000000000 --- a/examples/PACKAGES/atc/thermal/bar1d.screen +++ /dev/null @@ -1,374 +0,0 @@ -LAMMPS (30 Aug 2013) -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -# NOTE following 3 lines added for restart -boundary f p p -pair_style lj/cut 13.5 -read_data temp.init -Reading data file ... - orthogonal box = (-27.025 -16.215 -16.215) to (27.025 16.215 16.215) - 2 by 1 by 2 MPI processor grid - 1440 atoms - 1440 velocities -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 -region simRegion block -12 12 -3 3 -3 3 -# create atoms, NOTE commented out for restart -#region mdRegion block -5 5 -3 3 -3 3 -#boundary f p p -#create_box 1 mdRegion -#create_atoms 1 region mdRegion -#mass 1 39.95 -# specify interal/ghost atoms -region mdInternal block -4 4 -3 3 -3 3 -group internal region mdInternal -1152 atoms in group internal -group ghost subtract all internal -288 atoms in group ghost -# velocities have Vcm = 0, NOTE next four lines commented out for restart -#velocity internal create 40. 87287 mom yes loop geom -#pair_style lj/cut 13.5 -##pair_coeff 1 1 0.010323166 3.405 13.5 -#pair_coeff 1 1 .238 3.405 13.5 -neighbor 5. bin -neigh_modify every 10 delay 0 check no -# ID group atc PhysicsType ParameterFile -fix AtC internal atc thermal Ar_thermal.mat -ATC: constructing thermal coupling with parameter file Ar_thermal.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 3 materials defined from Ar_thermal.mat -fix_modify AtC boundary ghost -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p - ATC: created uniform mesh with 52 nodes, 13 unique nodes, and 12 elements -fix_modify AtC internal_quadrature off -# fix a temperature -fix_modify AtC fix temperature all 20. -# turn on thermostat -fix_modify AtC control thermal rescale 10 -# equilibrate MD field -#dump D1 all atom 100 dump.bar1d -#fix_modify AtC output bar1dfe 100 -timestep 5 -variable xdof equal 3*count(ghost) -compute_modify thermo_temp extra ${xdof} -compute_modify thermo_temp extra 864 -thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2] -thermo_modify format 1 %6i format 2 %7.2g -thermo 100 -run 400 -Setting up run ... - ATC: WARNING: material: [vacuum] cannot find heat_flux - ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 51.6077 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 0 0 -2573.6428 -2710.8793 412.06718 39.965279 20 - 100 0.76 -2537.6764 -2606.3542 412.06718 20 20 - 200 1.5 -2584.8754 -2653.5532 412.06718 20 20 - 300 2.3 -2575.3126 -2643.9904 412.06718 20 20 - 400 3 -2573.4199 -2642.0977 412.06718 20 20 -Loop time of 3.03371 on 4 procs for 400 steps with 1440 atoms - -Pair time (%) = 1.4429 (47.5623) -Neigh time (%) = 0.579483 (19.1015) -Comm time (%) = 0.320691 (10.5709) -Outpt time (%) = 0.00164133 (0.0541031) -Other time (%) = 0.688994 (22.7113) - -Nlocal: 360 ave 360 max 360 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 4060 ave 4060 max 4060 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 104865 ave 104966 max 104653 min -Histogram: 1 0 0 0 0 0 0 1 0 2 -FullNghs: 209730 ave 209902 max 209521 min -Histogram: 1 0 0 0 1 0 0 1 0 1 - -Total # of neighbors = 838918 -Ave neighs/atom = 582.582 -Neighbor list builds = 40 -Dangerous builds = 0 -# change thermostat to hoover -fix_modify AtC unfix temperature all -fix_modify AtC control thermal hoover -#fix_modify AtC localized_lambda on -fix_modify AtC filter type exponential -fix_modify AtC filter scale 10000.0 -fix_modify AtC filter on -# add nodesets -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF - ATC: created nodeset lbc with 1 nodes -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF - ATC: created nodeset rbc with 1 nodes -fix_modify AtC fix temperature lbc 40. -fix_modify AtC fix temperature rbc 20. -# initialize filter -thermo 1 -run 100 -Setting up run ... - ATC: WARNING: material: [vacuum] cannot find heat_flux - ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 58.8926 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 400 0 -2573.4199 -2642.0977 412.06718 20 20 - 401 0.012 -2573.5379 -2642.2158 429.25134 20.000012 21.53912 - 402 0.018 -2573.4004 -2642.3419 429.29708 20.076799 21.541169 - 403 0.024 -2573.3868 -2642.4862 429.33475 20.122758 21.542857 - 404 0.031 -2573.3802 -2642.6479 429.37421 20.171764 21.544624 - 405 0.037 -2573.3733 -2642.8193 429.41377 20.223699 21.546397 - 406 0.043 -2573.3728 -2643.0062 429.45349 20.278247 21.548176 - 407 0.049 -2573.3755 -2643.204 429.49335 20.335089 21.549963 - 408 0.056 -2573.3816 -2643.412 429.53339 20.393863 21.551756 - 409 0.062 -2573.3884 -2643.6259 429.57359 20.454205 21.553557 - 410 0.091 -2573.3953 -2643.8441 429.61398 20.515714 21.555367 - 411 0.097 -2573.4089 -2644.0714 429.65455 20.577971 21.557184 - 412 0.1 -2573.4267 -2644.3041 429.6953 20.640548 21.55901 - 413 0.11 -2573.4529 -2644.5448 429.73625 20.702991 21.560845 - 414 0.12 -2573.4717 -2644.7759 429.7774 20.764845 21.562688 - 415 0.12 -2573.5043 -2645.0173 429.81873 20.825642 21.56454 - 416 0.13 -2573.5302 -2645.2467 429.86025 20.884902 21.5664 - 417 0.14 -2573.5593 -2645.4724 429.90195 20.942141 21.568269 - 418 0.14 -2573.5932 -2645.6943 429.94383 20.996891 21.570145 - 419 0.15 -2573.6251 -2645.904 429.98588 21.048675 21.572029 - 420 0.18 -2573.6624 -2646.1074 430.02808 21.097055 21.57392 - 421 0.18 -2573.6984 -2646.2964 430.07043 21.141602 21.575817 - 422 0.19 -2573.7375 -2646.474 430.11292 21.18192 21.57772 - 423 0.2 -2573.7763 -2646.6355 430.15552 21.217657 21.579629 - 424 0.2 -2573.8162 -2646.7812 430.19823 21.248493 21.581543 - 425 0.21 -2573.8561 -2646.9093 430.24102 21.274165 21.58346 - 426 0.22 -2573.8966 -2647.0195 430.28388 21.294459 21.58538 - 427 0.22 -2573.9335 -2647.1071 430.32678 21.309211 21.587302 - 428 0.23 -2573.9753 -2647.1802 430.36971 21.318326 21.589225 - 429 0.24 -2574.0177 -2647.2343 430.41264 21.321759 21.591149 - 430 0.26 -2574.0542 -2647.2632 430.45557 21.319529 21.593072 - 431 0.27 -2574.0893 -2647.2714 430.49845 21.311706 21.594993 - 432 0.28 -2574.1218 -2647.2584 430.54128 21.298422 21.596912 - 433 0.28 -2574.1494 -2647.2222 430.58404 21.279877 21.598828 - 434 0.29 -2574.1718 -2647.1636 430.62669 21.256291 21.600739 - 435 0.3 -2574.1959 -2647.0904 430.66924 21.227951 21.602645 - 436 0.3 -2574.2185 -2647.0005 430.71165 21.195192 21.604545 - 437 0.31 -2574.2382 -2646.8938 430.75391 21.158381 21.606438 - 438 0.31 -2574.2544 -2646.7711 430.796 21.117926 21.608324 - 439 0.32 -2574.2684 -2646.6352 430.83792 21.074254 21.610202 - 440 0.35 -2574.2803 -2646.4876 430.87965 21.027836 21.612072 - 441 0.36 -2574.29 -2646.3302 430.92117 20.979146 21.613932 - 442 0.36 -2574.2973 -2646.1642 430.96249 20.928684 21.615783 - 443 0.37 -2574.2996 -2645.9888 431.00359 20.876959 21.617625 - 444 0.38 -2574.3031 -2645.8122 431.04447 20.824481 21.619456 - 445 0.38 -2574.3006 -2645.6285 431.08512 20.771751 21.621277 - 446 0.39 -2574.3011 -2645.4489 431.12555 20.719271 21.623089 - 447 0.39 -2574.2997 -2645.2697 431.16576 20.667516 21.62489 - 448 0.4 -2574.2971 -2645.0935 431.20574 20.616927 21.626681 - 449 0.41 -2574.2869 -2644.915 431.24551 20.567927 21.628463 - 450 0.44 -2574.2793 -2644.7458 431.28506 20.520897 21.630235 - 451 0.44 -2574.2719 -2644.5849 431.32441 20.476174 21.631998 - 452 0.45 -2574.2668 -2644.4351 431.36357 20.434037 21.633752 - 453 0.46 -2574.2579 -2644.2912 431.40254 20.394702 21.635498 - 454 0.46 -2574.2474 -2644.1558 431.44133 20.358337 21.637236 - 455 0.47 -2574.2432 -2644.0372 431.47995 20.32504 21.638967 - 456 0.47 -2574.2322 -2643.9226 431.51842 20.294867 21.64069 - 457 0.48 -2574.2189 -2643.8163 431.55675 20.267801 21.642407 - 458 0.49 -2574.2071 -2643.7221 431.59494 20.243771 21.644118 - 459 0.49 -2574.1934 -2643.6358 431.633 20.222664 21.645824 - 460 0.52 -2574.1793 -2643.5588 431.67095 20.204321 21.647524 - 461 0.53 -2574.1703 -2643.4956 431.70879 20.188542 21.649219 - 462 0.54 -2574.1553 -2643.4345 431.74654 20.175109 21.65091 - 463 0.54 -2574.1453 -2643.3856 431.78419 20.163775 21.652597 - 464 0.55 -2574.1349 -2643.3426 431.82176 20.154293 21.654281 - 465 0.55 -2574.1233 -2643.3039 431.85926 20.146405 21.65596 - 466 0.56 -2574.1118 -2643.2699 431.89667 20.139872 21.657637 - 467 0.57 -2574.1002 -2643.2397 431.93402 20.134447 21.65931 - 468 0.57 -2574.0858 -2643.2098 431.97129 20.129927 21.66098 - 469 0.58 -2574.0679 -2643.1789 432.0085 20.126126 21.662647 - 470 0.61 -2574.0569 -2643.1567 432.04565 20.12288 21.664311 - 471 0.62 -2574.045 -2643.1352 432.08273 20.12008 21.665973 - 472 0.62 -2574.037 -2643.1188 432.11976 20.117624 21.667631 - 473 0.63 -2574.0257 -2643.1002 432.15672 20.115487 21.669287 - 474 0.63 -2574.0093 -2643.0774 432.19362 20.113646 21.67094 - 475 0.64 -2573.9926 -2643.0555 432.23046 20.112125 21.672591 - 476 0.65 -2573.9757 -2643.0347 432.26724 20.110991 21.674239 - 477 0.65 -2573.9616 -2643.0183 432.30397 20.110332 21.675884 - 478 0.66 -2573.9411 -2642.9975 432.34064 20.110255 21.677527 - 479 0.67 -2573.9247 -2642.9833 432.37726 20.110902 21.679168 - 480 0.7 -2573.9059 -2642.9698 432.41383 20.112418 21.680807 - 481 0.7 -2573.8934 -2642.966 432.45036 20.114955 21.682443 - 482 0.71 -2573.8763 -2642.9617 432.48684 20.118662 21.684078 - 483 0.71 -2573.8572 -2642.9598 432.52329 20.12368 21.685711 - 484 0.72 -2573.849 -2642.9738 432.55971 20.130144 21.687342 - 485 0.73 -2573.8322 -2642.9844 432.59611 20.138143 21.688973 - 486 0.73 -2573.8196 -2643.0048 432.63249 20.14774 21.690603 - 487 0.74 -2573.8071 -2643.0308 432.66886 20.158959 21.692232 - 488 0.75 -2573.7953 -2643.063 432.70522 20.171771 21.693861 - 489 0.75 -2573.7877 -2643.1046 432.74158 20.186108 21.695491 - 490 0.78 -2573.7797 -2643.1507 432.77796 20.201849 21.69712 - 491 0.79 -2573.775 -2643.2042 432.81435 20.2188 21.698751 - 492 0.79 -2573.7691 -2643.2599 432.85076 20.236743 21.700382 - 493 0.8 -2573.7648 -2643.3196 432.88719 20.255394 21.702014 - 494 0.81 -2573.7622 -2643.3825 432.92365 20.274433 21.703647 - 495 0.81 -2573.7617 -2643.4475 432.96013 20.293506 21.705282 - 496 0.82 -2573.7632 -2643.5133 432.99665 20.312253 21.706918 - 497 0.83 -2573.7622 -2643.5743 433.03319 20.330297 21.708555 - 498 0.83 -2573.7649 -2643.6353 433.06975 20.347265 21.710193 - 499 0.84 -2573.7697 -2643.6933 433.10634 20.362796 21.711833 - 500 0.87 -2573.7738 -2643.7447 433.14294 20.376549 21.713472 -Loop time of 0.86855 on 4 procs for 100 steps with 1440 atoms - -Pair time (%) = 0.36643 (42.1888) -Neigh time (%) = 0.145526 (16.755) -Comm time (%) = 0.0606832 (6.98672) -Outpt time (%) = 0.0380786 (4.38416) -Other time (%) = 0.257832 (29.6854) - -Nlocal: 360 ave 360 max 360 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 4060 ave 4060 max 4060 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 104765 ave 105086 max 104556 min -Histogram: 2 0 0 0 1 0 0 0 0 1 -FullNghs: 209530 ave 209833 max 209326 min -Histogram: 1 0 1 1 0 0 0 0 0 1 - -Total # of neighbors = 838118 -Ave neighs/atom = 582.026 -Neighbor list builds = 10 -Dangerous builds = 0 -# set up output, should be before a "run" -fix_modify AtC output bar1dFE 100 text binary - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -# output command -#dump D1 all atom 1000 dump.bar1d -# run with FE -reset_timestep 0 -thermo 100 -run 10000 -Setting up run ... - ATC: WARNING: material: [vacuum] cannot find heat_flux - ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 58.8926 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 0 0 -2573.7738 -2643.7447 433.14294 20.376549 21.713472 - 100 0.83 -2573.654 -2645.0562 436.6146 20.793359 21.86901 - 200 1.7 -2574.0035 -2642.057 439.70235 19.818183 22.007349 - 300 2.5 -2573.5186 -2646.5507 442.73301 21.268004 22.143129 - 400 3.3 -2573.2662 -2641.032 445.39809 19.734394 22.262531 - 500 4.1 -2573.5673 -2644.7553 447.93109 20.730998 22.376015 - 600 5 -2572.9368 -2641.5818 450.33706 19.990452 22.483808 - 700 5.8 -2573.2457 -2642.9406 452.61859 20.296182 22.586025 - 800 6.6 -2573.215 -2642.7311 454.75264 20.244128 22.681635 - 900 7.4 -2572.7227 -2643.5215 456.77865 20.617654 22.772405 - 1000 8.3 -2572.411 -2644.5969 458.68289 21.021605 22.857719 - 1100 9.1 -2571.4099 -2642.08 460.52888 20.580181 22.940424 - 1200 9.9 -2570.5495 -2641.7296 462.26173 20.728698 23.01806 - 1300 11 -2570.2491 -2640.8115 463.9083 20.548784 23.09183 - 1400 12 -2570.159 -2641.2853 465.40156 20.713007 23.158731 - 1500 12 -2569.5061 -2642.2055 467.00405 21.171116 23.230527 - 1600 13 -2568.7522 -2639.5247 468.45299 20.609988 23.295442 - 1700 14 -2569.1809 -2642.0975 469.79048 21.23439 23.355365 - 1800 15 -2568.7484 -2643.2103 471.10946 21.684386 23.414458 - 1900 16 -2568.2581 -2641.5017 472.49875 21.329637 23.476701 - 2000 17 -2568.192 -2641.4647 473.7794 21.338078 23.534077 - 2100 17 -2568.0746 -2639.9335 474.99711 20.926347 23.588633 - 2200 18 -2567.2717 -2642.2868 476.13779 21.845489 23.639738 - 2300 19 -2566.7209 -2639.9022 477.31159 21.311461 23.692327 - 2400 20 -2566.6054 -2638.8118 478.44655 21.027558 23.743176 - 2500 21 -2565.7629 -2639.6423 479.55196 21.514764 23.792701 - 2600 22 -2565.9248 -2642.5794 480.54223 22.322945 23.837067 - 2700 22 -2564.9995 -2640.0503 481.61938 21.855895 23.885326 - 2800 23 -2565.2468 -2638.033 482.61597 21.196395 23.929975 - 2900 24 -2565.0496 -2639.4905 483.63717 21.678286 23.975727 - 3000 25 -2565.1382 -2637.5132 484.58683 21.076652 24.018275 - 3100 26 -2564.4793 -2636.7861 485.5364 21.056785 24.060817 - 3200 26 -2564.1799 -2637.5024 486.53294 21.352561 24.105465 - 3300 27 -2564.4531 -2641.3463 487.42873 22.392434 24.145598 - 3400 28 -2564.2323 -2641.0072 488.30292 22.357973 24.184764 - 3500 29 -2563.378 -2635.3819 489.17087 20.968574 24.22365 - 3600 30 -2563.5014 -2637.8324 490.1027 21.646291 24.265398 - 3700 31 -2563.4092 -2638.0479 490.92648 21.735889 24.302305 - 3800 31 -2563.0307 -2637.5397 491.76937 21.698123 24.340068 - 3900 32 -2562.1415 -2637.2704 492.65132 21.878653 24.379582 - 4000 33 -2561.9969 -2637.3928 493.4009 21.956415 24.413165 - 4100 34 -2560.7688 -2636.0902 494.20978 21.934699 24.449405 - 4200 35 -2561.3033 -2638.2324 494.92948 22.402886 24.481649 - 4300 36 -2560.9897 -2637.0909 495.72929 22.161791 24.517482 - 4400 36 -2561.1677 -2638.5004 496.4863 22.520422 24.551398 - 4500 37 -2560.4797 -2637.3716 497.21153 22.392069 24.58389 - 4600 38 -2560.5787 -2637.0577 497.94655 22.271795 24.61682 - 4700 39 -2560.9645 -2639.5115 498.65048 22.874032 24.648358 - 4800 40 -2560.4451 -2637.6681 499.40401 22.488483 24.682118 - 4900 40 -2559.5243 -2635.9383 500.10679 22.252874 24.713604 - 5000 41 -2559.4948 -2637.7238 500.83953 22.781444 24.746432 - 5100 42 -2559.6822 -2636.169 501.53339 22.274071 24.777518 - 5200 43 -2559.6398 -2637.3169 502.26381 22.620718 24.810243 - 5300 44 -2558.6285 -2634.5293 502.8444 22.103424 24.836255 - 5400 45 -2558.6394 -2637.9487 503.59005 23.096025 24.869662 - 5500 45 -2558.1403 -2636.176 504.21716 22.725144 24.897757 - 5600 46 -2558.0703 -2635.1367 504.9347 22.442865 24.929905 - 5700 47 -2558.0656 -2636.7197 505.52087 22.905225 24.956167 - 5800 48 -2557.3777 -2634.8266 506.20982 22.554253 24.987033 - 5900 49 -2557.2526 -2635.9743 506.86422 22.924918 25.016352 - 6000 50 -2557.3833 -2637.2291 507.48018 23.25228 25.043948 - 6100 50 -2556.0263 -2633.5407 508.11625 22.573338 25.072446 - 6200 51 -2555.7442 -2634.4379 508.74696 22.916758 25.100703 - 6300 52 -2555.855 -2635.6232 509.35007 23.229653 25.127723 - 6400 53 -2555.9332 -2634.2034 509.90097 22.793416 25.152405 - 6500 54 -2555.6529 -2635.6085 510.47402 23.284242 25.178079 - 6600 55 -2554.8702 -2633.8042 511.0317 22.986719 25.203064 - 6700 55 -2555.4594 -2637.4199 511.60862 23.868095 25.228911 - 6800 56 -2555.1345 -2633.0307 512.18015 22.684507 25.254517 - 6900 57 -2555.2031 -2635.8935 512.79344 23.498217 25.281994 - 7000 58 -2554.4149 -2634.996 513.32816 23.466386 25.305951 - 7100 59 -2555.5655 -2636.9961 513.95657 23.713805 25.334105 - 7200 59 -2554.6219 -2632.7377 514.567 22.748451 25.361454 - 7300 60 -2553.7348 -2633.5176 515.135 23.233924 25.386901 - 7400 61 -2553.6835 -2632.7483 515.7035 23.024829 25.412371 - 7500 62 -2554.1585 -2634.2224 516.25704 23.315779 25.437171 - 7600 63 -2553.7146 -2636.4167 516.79495 24.084074 25.461271 - 7700 64 -2553.0976 -2633.1654 517.39991 23.316903 25.488375 - 7800 64 -2553.7234 -2633.6408 517.98568 23.273102 25.514618 - 7900 65 -2553.1575 -2635.2362 518.49062 23.902519 25.537241 - 8000 66 -2553.0069 -2632.9282 519.06292 23.274267 25.562881 - 8100 67 -2552.2172 -2632.9349 519.57824 23.506176 25.585969 - 8200 68 -2552.6329 -2633.705 520.13682 23.609392 25.610994 - 8300 69 -2553.0514 -2636.5364 520.66438 24.312051 25.63463 - 8400 69 -2551.9158 -2634.5593 521.15401 24.066989 25.656566 - 8500 70 -2551.162 -2632.582 521.69313 23.710703 25.68072 - 8600 71 -2551.323 -2631.8792 522.25824 23.459141 25.706039 - 8700 72 -2551.3995 -2634.1924 522.75555 24.110486 25.728319 - 8800 73 -2551.5524 -2635.9593 523.28139 24.580545 25.751878 - 8900 73 -2550.9859 -2634.5116 523.74996 24.3239 25.772871 - 9000 74 -2550.3986 -2630.9451 524.29066 23.456323 25.797095 - 9100 75 -2550.2258 -2632.4852 524.79409 23.955138 25.81965 - 9200 76 -2549.7276 -2633.251 525.32924 24.323252 25.843626 - 9300 77 -2549.2309 -2632.0111 525.82326 24.1068 25.86576 - 9400 78 -2549.1793 -2631.7908 526.23399 24.057681 25.884161 - 9500 78 -2549.3234 -2632.8586 526.74802 24.326659 25.907191 - 9600 79 -2548.7761 -2630.2005 527.18774 23.711964 25.926891 - 9700 80 -2548.5531 -2631.9225 527.62451 24.27839 25.946459 - 9800 81 -2548.3632 -2632.4871 528.04194 24.49812 25.965161 - 9900 82 -2548.2216 -2631.2195 528.52701 24.170186 25.986893 - 10000 83 -2547.7787 -2631.2232 528.97935 24.300246 26.007159 -Loop time of 82.5249 on 4 procs for 10000 steps with 1440 atoms - -Pair time (%) = 35.7754 (43.351) -Neigh time (%) = 14.5036 (17.5748) -Comm time (%) = 7.45016 (9.02777) -Outpt time (%) = 0.0984205 (0.119262) -Other time (%) = 24.6974 (29.9271) - -Nlocal: 360 ave 360 max 360 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 4060 ave 4060 max 4060 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 104823 ave 104983 max 104416 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -FullNghs: 209646 ave 209959 max 209315 min -Histogram: 1 0 1 0 0 0 0 0 1 1 - -Total # of neighbors = 838584 -Ave neighs/atom = 582.35 -Neighbor list builds = 1000 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/thermal/bar1d_all_atoms.screen b/examples/PACKAGES/atc/thermal/bar1d_all_atoms.screen deleted file mode 100644 index d47c1100071..00000000000 --- a/examples/PACKAGES/atc/thermal/bar1d_all_atoms.screen +++ /dev/null @@ -1,103 +0,0 @@ -LAMMPS (30 Aug 2013) -Reading data file ... - orthogonal box = (-37.835 -16.215 -16.215) to (37.835 16.215 16.215) - 4 by 1 by 1 MPI processor grid - 2016 atoms - 2016 velocities -Lattice spacing in x,y,z = 5.405 5.405 5.405 -1728 atoms in group internal -288 atoms in group ghost -ATC: constructing thermal coupling with parameter file Ar_thermal.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 3 materials defined from Ar_thermal.mat - ATC: created uniform mesh with 28 nodes, 7 unique nodes, and 6 elements - ATC: created faceset obndy with 2 faces - ATC: created faceset lbndy with 1 faces - ATC: created faceset rbndy with 1 faces -Setting up run ... - ATC: WARNING: material: [vacuum] cannot find heat_flux - ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 20.8162 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 0 0 -3635.4921 -3841.4065 206.03359 39.976852 20 - 100 0.93 -3585.2592 -3688.276 206.03359 20 20 - 200 1.9 -3649.8412 -3752.858 206.03359 20 20 - 300 2.8 -3638.7879 -3741.8047 206.03359 20 20 - 400 3.8 -3641.387 -3744.4038 206.03359 20 20 -Loop time of 3.77168 on 4 procs for 400 steps with 2016 atoms - -Pair time (%) = 2.0996 (55.6675) -Neigh time (%) = 0.853948 (22.6411) -Comm time (%) = 0.451974 (11.9834) -Outpt time (%) = 0.00118572 (0.0314373) -Other time (%) = 0.364973 (9.67668) - -Nlocal: 504 ave 504 max 504 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 5411 ave 6594 max 4228 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 152906 ave 168710 max 137650 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 305812 ave 336029 max 275367 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 1223248 -Ave neighs/atom = 606.77 -Neighbor list builds = 40 -Dangerous builds = 0 - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -Setting up run ... - ATC: WARNING: material: [vacuum] cannot find heat_flux - ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 23.0538 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 0 0 -3641.387 -3744.4038 206.03359 20 20 - 200 2 -3641.4558 -3741.6259 200.24916 19.447339 19.248846 - 400 4 -3641.3526 -3743.9363 205.0775 19.915921 19.699533 - 600 6 -3641.375 -3743.2251 203.6111 19.773486 19.612208 - 800 8.1 -3641.3598 -3745.7684 208.72769 20.270195 20.147681 - 1000 10 -3641.3633 -3744.4804 206.14469 20.01948 20.000916 - 1200 12 -3641.3461 -3745.088 207.39643 20.140774 20.048989 - 1400 14 -3641.3142 -3744.8632 207.01063 20.103323 20.101701 - 1600 16 -3641.3156 -3742.7705 202.82111 19.69678 19.661121 - 1800 18 -3641.316 -3743.0731 203.426 19.755441 19.722221 - 2000 20 -3641.3398 -3742.3792 201.99012 19.616091 19.597215 - 2200 22 -3641.3731 -3743.0677 203.30107 19.743306 19.727173 - 2400 24 -3641.2828 -3745.8996 209.14521 20.310613 20.319088 - 2600 26 -3641.3634 -3743.8039 204.79274 19.888105 19.949094 - 2800 28 -3641.3441 -3741.4297 200.08277 19.430931 19.239953 - 3000 30 -3641.3148 -3742.6599 202.602 19.675455 19.709217 - 3200 32 -3641.2859 -3742.6672 202.6744 19.68247 19.589857 - 3400 34 -3641.3698 -3743.1191 203.41009 19.753928 19.61843 - 3600 36 -3641.2872 -3742.8149 202.96721 19.710905 19.636161 - 3800 38 -3641.3532 -3741.7567 200.71871 19.492661 19.553996 - 4000 40 -3641.3678 -3740.8478 198.87111 19.313344 19.20547 - 4200 42 -3641.3412 -3743.3077 203.84569 19.79609 19.758581 - 4400 44 -3641.2985 -3743.926 205.16703 19.924421 19.682565 - 4600 46 -3641.3583 -3741.5377 200.27113 19.449139 19.459934 - 4800 48 -3641.3204 -3742.091 201.45376 19.563917 19.472208 - 5000 50 -3641.3593 -3745.2374 207.66855 20.167216 20.028789 -Loop time of 50.3553 on 4 procs for 5000 steps with 2016 atoms - -Pair time (%) = 25.992 (51.6171) -Neigh time (%) = 10.4938 (20.8394) -Comm time (%) = 5.62974 (11.18) -Outpt time (%) = 0.0202667 (0.0402473) -Other time (%) = 8.21959 (16.3232) - -Nlocal: 504 ave 504 max 504 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 5411 ave 6594 max 4228 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 152904 ave 169876 max 137279 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 305807 ave 336458 max 275593 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 1223228 -Ave neighs/atom = 606.76 -Neighbor list builds = 500 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/thermal/bar1d_combined.screen b/examples/PACKAGES/atc/thermal/bar1d_combined.screen deleted file mode 100644 index 15dcc8f1543..00000000000 --- a/examples/PACKAGES/atc/thermal/bar1d_combined.screen +++ /dev/null @@ -1,165 +0,0 @@ -LAMMPS (30 Aug 2013) -Reading data file ... - orthogonal box = (-27.025 -16.215 -16.215) to (27.025 16.215 16.215) - 2 by 1 by 2 MPI processor grid - 1440 atoms - 1440 velocities -Lattice spacing in x,y,z = 5.405 5.405 5.405 -1152 atoms in group internal -144 atoms in group ghost -ATC: constructing thermal coupling with parameter file Ar_thermal.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 3 materials defined from Ar_thermal.mat - ATC: created uniform mesh with 44 nodes, 11 unique nodes, and 10 elements - ATC: created faceset ibndy with 1 faces - ATC: created faceset obndy with 1 faces -Setting up run ... - ATC: WARNING: material: [vacuum] cannot find heat_flux - ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 50.9732 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 0 0 -2573.6428 -2710.8793 343.38932 35.524692 20 - 10 0.079 -2626.7498 -2695.4276 343.38932 17.777778 20 - 20 0.15 -2600.7022 -2669.38 343.38932 17.777778 20 - 30 0.23 -2570.0142 -2638.6921 343.38932 17.777778 20 - 40 0.3 -2548.1494 -2616.8273 343.38932 17.777778 20 - 50 0.38 -2541.6409 -2610.3188 343.38932 17.777778 20 - 60 0.45 -2539.3355 -2608.0134 343.38932 17.777778 20 - 70 0.53 -2534.3684 -2603.0463 343.38932 17.777778 20 - 80 0.6 -2530.2415 -2598.9194 343.38932 17.777778 20 - 90 0.68 -2531.3411 -2600.019 343.38932 17.777778 20 - 100 0.75 -2537.6764 -2606.3542 343.38932 17.777778 20 - 110 0.83 -2546.506 -2615.1838 343.38932 17.777778 20 - 120 0.9 -2555.0937 -2623.7716 343.38932 17.777778 20 - 130 0.98 -2562.4178 -2631.0957 343.38932 17.777778 20 - 140 1.1 -2568.7827 -2637.4606 343.38932 17.777778 20 - 150 1.1 -2574.6292 -2643.307 343.38932 17.777778 20 - 160 1.2 -2579.7542 -2648.432 343.38932 17.777778 20 - 170 1.3 -2583.6629 -2652.3408 343.38932 17.777778 20 - 180 1.4 -2585.9113 -2654.5892 343.38932 17.777778 20 - 190 1.4 -2586.1786 -2654.8565 343.38932 17.777778 20 - 200 1.5 -2584.8754 -2653.5532 343.38932 17.777778 20 - 210 1.6 -2582.8956 -2651.5734 343.38932 17.777778 20 - 220 1.7 -2580.6882 -2649.366 343.38932 17.777778 20 - 230 1.7 -2578.24 -2646.9179 343.38932 17.777778 20 - 240 1.8 -2575.9058 -2644.5836 343.38932 17.777778 20 - 250 1.9 -2574.2875 -2642.9654 343.38932 17.777778 20 - 260 2 -2573.8273 -2642.5052 343.38932 17.777778 20 - 270 2 -2574.3017 -2642.9796 343.38932 17.777778 20 - 280 2.1 -2574.7059 -2643.3838 343.38932 17.777778 20 - 290 2.2 -2574.7745 -2643.4524 343.38932 17.777778 20 - 300 2.3 -2575.3126 -2643.9904 343.38932 17.777778 20 - 310 2.3 -2576.5002 -2645.178 343.38932 17.777778 20 - 320 2.4 -2577.7411 -2646.419 343.38932 17.777778 20 - 330 2.5 -2578.2283 -2646.9061 343.38932 17.777778 20 - 340 2.6 -2577.7485 -2646.4263 343.38932 17.777778 20 - 350 2.6 -2576.9631 -2645.6409 343.38932 17.777778 20 - 360 2.7 -2576.0309 -2644.7088 343.38932 17.777778 20 - 370 2.8 -2574.9309 -2643.6088 343.38932 17.777778 20 - 380 2.9 -2573.7943 -2642.4721 343.38932 17.777778 20 - 390 2.9 -2573.0353 -2641.7132 343.38932 17.777778 20 - 400 3 -2573.4199 -2642.0977 343.38932 17.777778 20 -Loop time of 3.00669 on 4 procs for 400 steps with 1440 atoms - -Pair time (%) = 1.44766 (48.148) -Neigh time (%) = 0.576115 (19.1611) -Comm time (%) = 0.287704 (9.56878) -Outpt time (%) = 0.015565 (0.51768) -Other time (%) = 0.679645 (22.6044) - -Nlocal: 360 ave 360 max 360 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 4060 ave 4060 max 4060 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 104865 ave 104966 max 104653 min -Histogram: 1 0 0 0 0 0 0 1 0 2 -FullNghs: 209730 ave 209902 max 209521 min -Histogram: 1 0 0 0 1 0 0 1 0 1 - -Total # of neighbors = 838918 -Ave neighs/atom = 582.582 -Neighbor list builds = 40 -Dangerous builds = 0 - ATC: created nodeset lbc with 1 nodes - ATC: created nodeset rbc with 1 nodes - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -Setting up run ... - ATC: WARNING: material: [vacuum] cannot find heat_flux - ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 63.9688 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 0 0 -2573.4199 -2642.0977 343.38932 17.777778 20 - 100 0.86 -2574.1221 -2644.1227 366.86215 18.120179 22.151933 - 200 1.7 -2574.368 -2645.6588 372.76111 18.454143 22.464272 - 300 2.6 -2574.5571 -2642.1914 368.54473 17.507654 22.241023 - 400 3.4 -2573.8831 -2646.3956 381.21405 18.77039 22.91184 - 500 4.2 -2574.1212 -2641.3392 373.2869 17.399874 22.492112 - 600 5.1 -2575.6292 -2645.7049 381.45457 18.139627 22.924575 - 700 5.9 -2574.5398 -2642.276 379.21993 17.534018 22.806254 - 800 6.8 -2575.7147 -2644.4983 383.4578 17.805128 23.030642 - 900 7.7 -2575.9679 -2644.264 384.40144 17.678956 23.080605 - 1000 8.5 -2574.7257 -2644.11 388.41299 17.960637 23.293009 - 1100 9.4 -2574.3951 -2645.4009 393.54083 18.380392 23.564519 - 1200 10 -2573.4022 -2643.2837 393.1983 18.089328 23.546383 - 1300 11 -2573.1301 -2643.3336 395.59223 18.172701 23.673137 - 1400 12 -2573.6807 -2643.1251 395.65516 17.976194 23.676469 - 1500 13 -2573.941 -2642.7411 396.10118 17.809426 23.700085 - 1600 14 -2572.2731 -2643.4215 402.46406 18.417286 24.036987 - 1700 15 -2571.634 -2640.8286 400.21007 17.911532 23.917643 - 1800 16 -2574.22 -2645.1741 405.32422 18.367004 24.188427 - 1900 16 -2572.1014 -2643.7409 408.29043 18.544436 24.345483 - 2000 17 -2572.7805 -2643.7309 408.51237 18.366044 24.357234 - 2100 18 -2574.4982 -2645.4058 409.91869 18.354974 24.431696 - 2200 19 -2573.6994 -2643.2148 408.43574 17.994584 24.353177 - 2300 20 -2572.9286 -2645.0323 414.83736 18.664591 24.69213 - 2400 21 -2572.8631 -2643.1356 412.49463 18.190579 24.568087 - 2500 22 -2573.1978 -2641.401 409.7314 17.654899 24.421779 - 2600 23 -2572.5709 -2642.9318 415.39198 18.213443 24.721496 - 2700 23 -2573.8846 -2646.8168 421.79985 18.879037 25.060781 - 2800 24 -2572.2696 -2643.6382 419.83482 18.47431 24.956737 - 2900 25 -2572.3981 -2641.2173 415.8328 17.814358 24.744837 - 3000 26 -2572.0099 -2643.1283 421.40094 18.409529 25.03966 - 3100 27 -2573.6747 -2642.5137 417.77509 17.819488 24.847677 - 3200 28 -2572.3897 -2640.7218 417.75014 17.688295 24.846356 - 3300 29 -2572.4622 -2641.0094 419.22189 17.74395 24.924283 - 3400 30 -2574.397 -2645.7327 425.93117 18.465771 25.279527 - 3500 30 -2574.1636 -2645.5142 427.08548 18.469627 25.340645 - 3600 31 -2573.5119 -2643.5124 425.4481 18.120142 25.253949 - 3700 32 -2574.6195 -2641.8713 420.88263 17.408634 25.012216 - 3800 33 -2573.6828 -2642.8075 425.44497 17.893448 25.253783 - 3900 34 -2575.0132 -2644.4186 426.83652 17.966112 25.327463 - 4000 35 -2574.095 -2642.3458 425.44626 17.667234 25.253852 - 4100 36 -2573.8305 -2644.7007 431.68177 18.345287 25.58401 - 4200 37 -2571.5672 -2641.8797 431.58249 18.200917 25.578753 - 4300 37 -2572.9189 -2643.2307 432.52704 18.20073 25.628766 - 4400 38 -2571.8961 -2644.0122 437.07886 18.667804 25.869776 - 4500 39 -2572.4669 -2641.0876 430.98608 17.762985 25.547174 - 4600 40 -2572.9128 -2643.1457 434.95838 18.180311 25.7575 - 4700 41 -2572.7779 -2644.3091 438.24406 18.516384 25.931471 - 4800 42 -2570.0191 -2640.9336 437.72427 18.356762 25.903949 - 4900 43 -2570.9577 -2643.6775 442.01839 18.824052 26.131315 - 5000 44 -2570.5553 -2642.7117 441.50654 18.678228 26.104213 -Loop time of 43.6388 on 4 procs for 5000 steps with 1440 atoms - -Pair time (%) = 17.6523 (40.4508) -Neigh time (%) = 7.39484 (16.9456) -Comm time (%) = 3.42503 (7.84857) -Outpt time (%) = 0.0354829 (0.0813103) -Other time (%) = 15.1312 (34.6737) - -Nlocal: 360 ave 360 max 360 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 4060 ave 4060 max 4060 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 104894 ave 105161 max 104681 min -Histogram: 1 0 1 0 0 1 0 0 0 1 -FullNghs: 209788 ave 209864 max 209694 min -Histogram: 1 0 0 0 0 1 1 0 0 1 - -Total # of neighbors = 839152 -Ave neighs/atom = 582.744 -Neighbor list builds = 500 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/thermal/bar1d_flux.screen b/examples/PACKAGES/atc/thermal/bar1d_flux.screen deleted file mode 100644 index b96be42a482..00000000000 --- a/examples/PACKAGES/atc/thermal/bar1d_flux.screen +++ /dev/null @@ -1,252 +0,0 @@ -LAMMPS (30 Aug 2013) -Reading data file ... - orthogonal box = (-27.025 -16.215 -16.215) to (27.025 16.215 16.215) - 2 by 1 by 2 MPI processor grid - 1440 atoms - 1440 velocities -Lattice spacing in x,y,z = 5.405 5.405 5.405 -1152 atoms in group internal -288 atoms in group ghost -ATC: constructing thermal coupling with parameter file Ar_thermal.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 3 materials defined from Ar_thermal.mat - ATC: created uniform mesh with 52 nodes, 13 unique nodes, and 12 elements - ATC: created faceset ibndy with 2 faces - ATC: created faceset obndy with 2 faces -Setting up run ... - ATC: WARNING: material: [vacuum] cannot find heat_flux - ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 50.9732 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 0 0 -2573.6428 -2710.8793 412.06718 39.965279 20 - 10 0.081 -2626.7498 -2695.4276 412.06718 20 20 - 20 0.16 -2600.7022 -2669.38 412.06718 20 20 - 30 0.23 -2570.0142 -2638.6921 412.06718 20 20 - 40 0.31 -2548.1494 -2616.8273 412.06718 20 20 - 50 0.39 -2541.6409 -2610.3188 412.06718 20 20 - 60 0.46 -2539.3355 -2608.0134 412.06718 20 20 - 70 0.53 -2534.3684 -2603.0463 412.06718 20 20 - 80 0.61 -2530.2415 -2598.9194 412.06718 20 20 - 90 0.69 -2531.3411 -2600.019 412.06718 20 20 - 100 0.76 -2537.6764 -2606.3542 412.06718 20 20 - 110 0.84 -2546.506 -2615.1838 412.06718 20 20 - 120 0.91 -2555.0937 -2623.7716 412.06718 20 20 - 130 0.99 -2562.4178 -2631.0957 412.06718 20 20 - 140 1.1 -2568.7827 -2637.4606 412.06718 20 20 - 150 1.1 -2574.6292 -2643.307 412.06718 20 20 - 160 1.2 -2579.7542 -2648.432 412.06718 20 20 - 170 1.3 -2583.6629 -2652.3408 412.06718 20 20 - 180 1.4 -2585.9113 -2654.5892 412.06718 20 20 - 190 1.4 -2586.1786 -2654.8565 412.06718 20 20 - 200 1.5 -2584.8754 -2653.5532 412.06718 20 20 - 210 1.6 -2582.8956 -2651.5734 412.06718 20 20 - 220 1.7 -2580.6882 -2649.366 412.06718 20 20 - 230 1.8 -2578.24 -2646.9179 412.06718 20 20 - 240 1.8 -2575.9058 -2644.5836 412.06718 20 20 - 250 1.9 -2574.2875 -2642.9654 412.06718 20 20 - 260 2 -2573.8273 -2642.5052 412.06718 20 20 - 270 2.1 -2574.3017 -2642.9796 412.06718 20 20 - 280 2.1 -2574.7059 -2643.3838 412.06718 20 20 - 290 2.2 -2574.7745 -2643.4524 412.06718 20 20 - 300 2.3 -2575.3126 -2643.9904 412.06718 20 20 - 310 2.4 -2576.5002 -2645.178 412.06718 20 20 - 320 2.4 -2577.7411 -2646.419 412.06718 20 20 - 330 2.5 -2578.2283 -2646.9061 412.06718 20 20 - 340 2.6 -2577.7485 -2646.4263 412.06718 20 20 - 350 2.7 -2576.9631 -2645.6409 412.06718 20 20 - 360 2.7 -2576.0309 -2644.7088 412.06718 20 20 - 370 2.8 -2574.9309 -2643.6088 412.06718 20 20 - 380 2.9 -2573.7943 -2642.4721 412.06718 20 20 - 390 3 -2573.0353 -2641.7132 412.06718 20 20 - 400 3 -2573.4199 -2642.0977 412.06718 20 20 -Loop time of 3.04082 on 4 procs for 400 steps with 1440 atoms - -Pair time (%) = 1.4256 (46.882) -Neigh time (%) = 0.583372 (19.1847) -Comm time (%) = 0.259614 (8.53763) -Outpt time (%) = 0.0158296 (0.520571) -Other time (%) = 0.756406 (24.8751) - -Nlocal: 360 ave 360 max 360 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 4060 ave 4060 max 4060 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 104865 ave 104966 max 104653 min -Histogram: 1 0 0 0 0 0 0 1 0 2 -FullNghs: 209730 ave 209902 max 209521 min -Histogram: 1 0 0 0 1 0 0 1 0 1 - -Total # of neighbors = 838918 -Ave neighs/atom = 582.582 -Neighbor list builds = 40 -Dangerous builds = 0 - ATC: created nodeset lbc with 1 nodes - ATC: created nodeset rbc with 1 nodes -Setting up run ... - ATC: WARNING: material: [vacuum] cannot find heat_flux - ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 55.72 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 400 0 -2573.4199 -2642.0977 412.06718 20 20 - 410 0.086 -2573.3989 -2643.8456 433.15262 20.515086 21.713906 - 420 0.17 -2573.4227 -2646.1086 438.04239 21.167211 21.932978 - 430 0.25 -2573.4509 -2647.2056 440.59304 21.478451 22.047254 - 440 0.33 -2573.4593 -2646.2699 439.10407 21.203492 21.980544 - 450 0.42 -2573.477 -2644.3183 435.54519 20.630023 21.821098 - 460 0.5 -2573.492 -2643.0074 433.25785 20.243891 21.71862 - 470 0.58 -2573.4972 -2642.6209 432.83341 20.12985 21.699605 - 480 0.66 -2573.5082 -2642.5684 433.06695 20.111322 21.710068 - 490 0.75 -2573.5206 -2642.9262 434.12535 20.211932 21.757486 - 500 0.83 -2573.5404 -2643.6737 435.95443 20.42383 21.839434 -Loop time of 0.828515 on 4 procs for 100 steps with 1440 atoms - -Pair time (%) = 0.353792 (42.7019) -Neigh time (%) = 0.145838 (17.6024) -Comm time (%) = 0.0605463 (7.30781) -Outpt time (%) = 0.00400335 (0.483195) -Other time (%) = 0.264336 (31.9047) - -Nlocal: 360 ave 360 max 360 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 4060 ave 4060 max 4060 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 104762 ave 105086 max 104552 min -Histogram: 2 0 0 0 1 0 0 0 0 1 -FullNghs: 209524 ave 209826 max 209318 min -Histogram: 1 0 1 1 0 0 0 0 0 1 - -Total # of neighbors = 838094 -Ave neighs/atom = 582.01 -Neighbor list builds = 10 -Dangerous builds = 0 - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -Setting up run ... - ATC: WARNING: material: [vacuum] cannot find heat_flux - ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 55.72 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 0 0 -2573.5404 -2643.6737 435.95443 20.42383 21.839434 - 100 0.83 -2573.5201 -2644.6896 441.36654 20.725607 22.081908 - 200 1.7 -2573.6986 -2641.8416 438.49489 19.844232 21.953252 - 300 2.5 -2573.8026 -2646.5126 450.6649 21.174221 22.498496 - 400 3.3 -2574.0076 -2641.6212 443.12147 19.690084 22.160533 - 500 4.1 -2573.8428 -2644.4381 451.49978 20.558381 22.5359 - 600 4.9 -2573.9961 -2641.9998 448.70746 19.803677 22.410798 - 700 5.7 -2573.8774 -2643.3051 453.67192 20.218357 22.633217 - 800 6.6 -2573.7077 -2642.9004 455.12598 20.149918 22.698362 - 900 7.4 -2573.659 -2643.8164 458.91706 20.430858 22.868211 - 1000 8.2 -2573.6515 -2645.0297 463.27029 20.786373 23.063246 - 1100 9 -2573.739 -2643.1888 461.37312 20.224789 22.978248 - 1200 9.9 -2573.8829 -2643.4916 463.51413 20.271065 23.07417 - 1300 11 -2573.6889 -2642.1642 462.75357 19.941028 23.040095 - 1400 12 -2573.6138 -2643.3131 466.83853 20.297442 23.223111 - 1500 12 -2573.6377 -2644.037 469.86295 20.501291 23.358612 - 1600 13 -2573.7132 -2642.1741 467.56259 19.936825 23.25555 - 1700 14 -2573.6318 -2644.3408 473.44986 20.591494 23.519313 - 1800 15 -2573.5331 -2645.0402 476.4419 20.823916 23.653363 - 1900 16 -2573.4381 -2643.6765 475.25076 20.454439 23.599998 - 2000 17 -2573.2109 -2643.7709 477.03683 20.548116 23.680017 - 2100 17 -2572.7952 -2641.9155 475.13352 20.128847 23.594745 - 2200 18 -2572.3464 -2644.6346 482.39664 21.051379 23.920149 - 2300 19 -2572.1743 -2643.3235 481.25163 20.719688 23.86885 - 2400 20 -2572.003 -2641.285 478.59356 20.175918 23.749762 - 2500 21 -2571.9544 -2642.3789 482.04175 20.508634 23.904249 - 2600 21 -2571.5378 -2645.5591 490.12091 21.556075 24.266214 - 2700 22 -2571.194 -2643.2392 487.04142 20.980609 24.128245 - 2800 23 -2570.7174 -2640.0345 482.27121 20.186156 23.91453 - 2900 24 -2570.1078 -2642.3194 488.64361 21.029079 24.200027 - 3000 25 -2569.629 -2639.2966 484.19967 20.288221 24.000929 - 3100 26 -2569.2046 -2639.152 485.43842 20.369711 24.056428 - 3200 26 -2568.7882 -2639.9226 488.49663 20.715389 24.193442 - 3300 27 -2568.3921 -2642.7345 495.61975 21.649606 24.512574 - 3400 28 -2567.891 -2642.4061 496.56031 21.699906 24.554713 - 3500 29 -2567.427 -2639.0374 491.37897 20.853974 24.322578 - 3600 30 -2566.8768 -2638.0079 490.88541 20.714401 24.300465 - 3700 31 -2566.2734 -2639.3392 495.18518 21.277842 24.493104 - 3800 31 -2565.7852 -2641.3533 500.73283 22.006534 24.741652 - 3900 32 -2565.7265 -2638.1821 495.43581 21.100134 24.504333 - 4000 33 -2565.6983 -2639.4683 499.03414 21.482923 24.665547 - 4100 34 -2565.7639 -2639.2719 499.53281 21.406617 24.687888 - 4200 35 -2565.625 -2640.6103 503.37081 21.836828 24.859839 - 4300 36 -2565.4337 -2638.9291 501.16899 21.40294 24.761193 - 4400 37 -2565.2841 -2638.0978 500.53725 21.204407 24.732889 - 4500 37 -2564.9077 -2638.3346 502.30975 21.382989 24.812301 - 4600 38 -2564.6232 -2642.1774 511.25728 22.58494 25.213171 - 4700 39 -2564.1627 -2641.874 512.04261 22.630698 25.248355 - 4800 40 -2563.7451 -2638.6352 506.82273 21.809095 25.014493 - 4900 41 -2563.1698 -2638.5762 508.19932 21.959455 25.076167 - 5000 42 -2562.7311 -2638.9256 510.23315 22.188955 25.167288 - 5100 42 -2562.1789 -2637.2983 508.42366 21.875875 25.086218 - 5200 43 -2561.8603 -2638.4362 511.81985 22.300012 25.238375 - 5300 44 -2561.4518 -2638.6128 513.46746 22.470413 25.312192 - 5400 45 -2561.0887 -2636.5462 510.54177 21.974325 25.181115 - 5500 46 -2560.7913 -2637.674 513.91855 22.389358 25.332402 - 5600 47 -2560.4293 -2635.6344 511.01724 21.900824 25.202416 - 5700 47 -2559.956 -2638.664 518.41982 22.920936 25.534069 - 5800 48 -2559.5294 -2636.8718 516.0703 22.523257 25.428805 - 5900 49 -2559.2184 -2637.7882 518.98207 22.880675 25.559259 - 6000 50 -2558.7839 -2637.881 520.33211 23.034231 25.619744 - 6100 51 -2558.2076 -2636.2274 518.42834 22.720496 25.53445 - 6200 52 -2557.7055 -2635.5853 518.46629 22.679729 25.536151 - 6300 52 -2557.275 -2635.3449 519.15358 22.735109 25.566943 - 6400 53 -2556.9861 -2634.0119 517.55898 22.431055 25.495501 - 6500 54 -2556.6947 -2636.4319 523.44577 23.220628 25.759242 - 6600 55 -2556.3261 -2633.5874 518.88303 22.499641 25.554822 - 6700 56 -2556.0983 -2634.3646 521.38252 22.792298 25.666804 - 6800 57 -2555.7606 -2632.5328 518.78459 22.357197 25.550411 - 6900 57 -2555.2965 -2634.6317 524.15767 23.103559 25.791137 - 7000 58 -2554.8934 -2637.194 530.43216 23.967159 26.072249 - 7100 59 -2554.5446 -2635.57 528.22644 23.595759 25.973427 - 7200 60 -2554.0567 -2631.7969 521.8733 22.639092 25.688792 - 7300 61 -2553.516 -2636.3304 532.21316 24.116751 26.152042 - 7400 62 -2553.2132 -2631.2954 523.12951 22.738664 25.745074 - 7500 62 -2552.826 -2635.2341 532.13047 23.998434 26.148337 - 7600 63 -2552.5036 -2632.0088 526.65649 23.153076 25.90309 - 7700 64 -2552.022 -2632.2323 528.25595 23.358404 25.97475 - 7800 65 -2551.57 -2633.2608 531.44638 23.789544 26.117688 - 7900 66 -2551.255 -2632.3043 530.48366 23.602743 26.074556 - 8000 66 -2550.8499 -2632.0816 531.11588 23.655854 26.102881 - 8100 67 -2550.5837 -2631.3645 530.61796 23.524571 26.080573 - 8200 68 -2550.5492 -2631.2585 531.09172 23.503718 26.101798 - 8300 69 -2550.571 -2631.4011 532.00391 23.538904 26.142667 - 8400 70 -2550.5563 -2634.2103 538.29195 24.361265 26.424385 - 8500 71 -2550.3181 -2631.2702 533.28023 23.574444 26.199849 - 8600 71 -2549.8887 -2632.7932 537.36071 24.143017 26.382663 - 8700 72 -2549.4418 -2631.583 536.05745 23.920729 26.324274 - 8800 73 -2549.0389 -2633.5074 540.85459 24.598449 26.539197 - 8900 74 -2548.632 -2630.007 534.9072 23.69757 26.27274 - 9000 75 -2548.5009 -2631.2347 538.06423 24.093293 26.414182 - 9100 76 -2548.1807 -2629.7776 536.11497 23.762211 26.326851 - 9200 76 -2548.013 -2628.7314 534.75002 23.506386 26.265699 - 9300 77 -2547.7615 -2630.5208 539.22355 24.100708 26.466123 - 9400 78 -2547.3193 -2629.0508 537.3089 23.801401 26.380342 - 9500 79 -2546.9048 -2632.3171 544.87205 24.873305 26.719188 - 9600 80 -2546.4783 -2631.3151 543.83909 24.705735 26.672909 - 9700 80 -2546.0177 -2631.6459 545.58652 24.936195 26.751198 - 9800 81 -2545.5995 -2630.0939 543.46879 24.606005 26.656319 - 9900 82 -2545.3065 -2628.1317 540.38322 24.119904 26.518079 - 10000 83 -2545.0477 -2631.2427 547.46396 25.101238 26.835312 -Loop time of 82.8827 on 4 procs for 10000 steps with 1440 atoms - -Pair time (%) = 35.3693 (42.6739) -Neigh time (%) = 14.8104 (17.8691) -Comm time (%) = 6.63117 (8.00066) -Outpt time (%) = 0.101625 (0.122613) -Other time (%) = 25.9702 (31.3337) - -Nlocal: 360 ave 360 max 360 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 4060 ave 4060 max 4060 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 104819 ave 104912 max 104720 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -FullNghs: 209638 ave 210108 max 209134 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 838550 -Ave neighs/atom = 582.326 -Neighbor list builds = 1000 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/thermal/bar1d_frac_step.screen b/examples/PACKAGES/atc/thermal/bar1d_frac_step.screen deleted file mode 100644 index 7bf3ae0d457..00000000000 --- a/examples/PACKAGES/atc/thermal/bar1d_frac_step.screen +++ /dev/null @@ -1,177 +0,0 @@ -LAMMPS (30 Aug 2013) -Reading data file ... - orthogonal box = (-27.025 -16.215 -16.215) to (27.025 16.215 16.215) - 2 by 1 by 2 MPI processor grid - 1440 atoms - 1440 velocities -Lattice spacing in x,y,z = 5.405 5.405 5.405 -1152 atoms in group internal -288 atoms in group ghost -ATC: constructing thermal coupling with parameter file Ar_thermal.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 3 materials defined from Ar_thermal.mat - ATC: created uniform mesh with 20 nodes, 5 unique nodes, and 4 elements - ATC: created nodeset lbc with 1 nodes - ATC: created nodeset rbc with 1 nodes -Setting up run ... - ATC: WARNING: material: [vacuum] cannot find heat_flux - ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 19.8816 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 0 0 -2573.6428 -2710.8793 154.52519 39.965279 24 - 100 0.62 -2518.1866 -2595.4493 154.52519 22.500023 24 - 200 1.3 -2568.5847 -2645.8474 154.52519 22.500023 24 - 300 1.9 -2559.7999 -2637.0626 154.52519 22.500023 24 - 400 2.6 -2558.3822 -2635.6449 154.52519 22.500023 24 -Loop time of 2.5666 on 4 procs for 400 steps with 1440 atoms - -Pair time (%) = 1.4451 (56.3041) -Neigh time (%) = 0.579919 (22.5948) -Comm time (%) = 0.328818 (12.8114) -Outpt time (%) = 0.00081706 (0.0318344) -Other time (%) = 0.211944 (8.25779) - -Nlocal: 360 ave 360 max 360 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 4060 ave 4060 max 4060 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 104925 ave 105233 max 104576 min -Histogram: 1 0 0 1 0 0 0 1 0 1 -FullNghs: 209850 ave 210159 max 209488 min -Histogram: 1 0 0 0 0 1 1 0 0 1 - -Total # of neighbors = 839402 -Ave neighs/atom = 582.918 -Neighbor list builds = 40 -Dangerous builds = 0 - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -Setting up run ... - ATC: WARNING: material: [vacuum] cannot find heat_flux - ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 26.532 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 0 0 -2558.3822 -2635.6449 154.52519 22.500023 24 - 100 0.68 -2552.5043 -2632.8749 156.62853 23.405103 24.24501 - 200 1.4 -2549.8719 -2634.1326 158.91067 24.537953 24.510846 - 300 2 -2545.083 -2628.7145 161.33532 24.354702 24.793283 - 400 2.7 -2542.0333 -2630.2815 165.63086 25.699172 25.293653 - 500 3.4 -2539.6855 -2626.4322 168.67671 25.261904 25.648452 - 600 4.1 -2537.684 -2628.9976 171.74862 26.591857 26.006286 - 700 4.8 -2534.3129 -2623.8423 174.55244 26.072259 26.332891 - 800 5.4 -2533.4405 -2621.8368 176.45846 25.742306 26.554915 - 900 6.1 -2534.1228 -2623.6956 178.22609 26.084904 26.760819 - 1000 6.7 -2531.8714 -2622.5054 179.14012 26.393948 26.867291 - 1100 7.4 -2532.8133 -2624.0546 180.82964 26.57081 27.064097 - 1200 8.1 -2529.4099 -2622.3883 182.33958 27.076676 27.239983 - 1300 8.8 -2530.8526 -2622.632 183.69362 26.727531 27.39771 - 1400 9.4 -2524.224 -2618.001 185.22706 27.309211 27.576333 - 1500 10 -2528.5455 -2625.7848 186.81972 28.317519 27.761855 - 1600 11 -2525.517 -2623.0676 188.31399 28.408145 27.935918 - 1700 11 -2525.1661 -2618.5626 188.27434 27.198421 27.931299 - 1800 12 -2524.8789 -2622.1289 189.17398 28.320604 28.036093 - 1900 13 -2521.3182 -2616.9976 189.99006 27.863221 28.131155 - 2000 13 -2524.9482 -2622.0399 191.26094 28.274519 28.279195 - 2100 14 -2519.3593 -2615.432 192.0516 27.977779 28.371295 - 2200 15 -2520.8632 -2618.5921 192.79971 28.460108 28.45844 - 2300 15 -2517.3073 -2615.3736 193.39264 28.55832 28.527508 - 2400 16 -2520.0587 -2618.6888 194.56198 28.722533 28.66372 - 2500 17 -2523.7628 -2620.4444 193.95494 28.155125 28.593008 - 2600 18 -2520.3049 -2616.8463 193.8447 28.114265 28.580167 - 2700 18 -2518.6173 -2617.33 194.44248 28.746593 28.649799 - 2800 19 -2519.9088 -2619.7533 195.22023 29.076198 28.740396 - 2900 20 -2518.2877 -2617.8408 195.71077 28.991324 28.797537 - 3000 20 -2519.7894 -2619.1288 196.33228 28.929071 28.869935 - 3100 21 -2517.6906 -2618.7609 196.62015 29.433147 28.903467 - 3200 22 -2520.7444 -2617.9402 196.13681 28.304817 28.847164 - 3300 22 -2519.6307 -2615.5967 196.07965 27.946722 28.840507 - 3400 23 -2518.1719 -2616.9329 196.66214 28.76065 28.908359 - 3500 24 -2518.6985 -2616.6925 196.59502 28.537311 28.90054 - 3600 24 -2519.0042 -2618.7537 197.35088 29.048524 28.988587 - 3700 25 -2518.3943 -2616.1502 196.85544 28.467961 28.930875 - 3800 26 -2514.9161 -2613.9237 197.35119 28.832463 28.988623 - 3900 26 -2518.3393 -2617.5157 197.36535 28.881624 28.990272 - 4000 27 -2519.4322 -2618.5633 196.14318 28.868422 28.847906 - 4100 27 -2519.058 -2616.3128 196.64923 28.322019 28.906854 - 4200 28 -2518.7765 -2621.3015 197.08878 29.856777 28.958056 - 4300 29 -2518.2567 -2618.9544 197.14618 29.324669 28.964742 - 4400 29 -2514.8229 -2610.4412 198.37372 27.845463 29.107733 - 4500 30 -2518.6999 -2621.3277 199.20162 29.886727 29.204172 - 4600 31 -2517.9045 -2615.9276 198.4982 28.545758 29.122233 - 4700 31 -2516.7228 -2615.8136 198.68483 28.856684 29.143974 - 4800 32 -2520.2107 -2619.749 198.0603 28.986989 29.071224 - 4900 33 -2517.4831 -2618.4664 198.0633 29.407828 29.071574 - 5000 34 -2518.3202 -2618.3372 198.00689 29.126411 29.065003 - 5100 34 -2517.7374 -2615.8784 198.14951 28.580106 29.081616 - 5200 35 -2519.2208 -2617.7451 197.42033 28.691739 28.996677 - 5300 35 -2517.6707 -2617.7618 197.94662 29.147992 29.057983 - 5400 36 -2516.8563 -2616.1453 196.81438 28.914436 28.926093 - 5500 37 -2518.1049 -2615.5854 196.97376 28.387729 28.944658 - 5600 37 -2519.4547 -2617.9107 196.82232 28.67181 28.927017 - 5700 38 -2515.4908 -2614.9193 198.10022 28.955028 29.075874 - 5800 39 -2517.5156 -2614.7566 199.09678 28.317986 29.19196 - 5900 39 -2514.4073 -2611.889 199.59808 28.38812 29.250354 - 6000 40 -2515.9884 -2617.0167 199.84825 29.420913 29.279495 - 6100 41 -2519.0803 -2616.8917 198.58963 28.484096 29.132884 - 6200 41 -2520.7756 -2615.8458 196.59931 27.685828 28.90104 - 6300 42 -2523.3359 -2619.8562 195.68645 28.108116 28.794704 - 6400 43 -2520.2637 -2618.5459 195.57653 28.621217 28.7819 - 6500 43 -2517.5582 -2617.516 196.18102 29.109158 28.852314 - 6600 44 -2517.2535 -2616.6764 196.40618 28.953418 28.878542 - 6700 45 -2519.3703 -2618.718 197.16334 28.931504 28.966741 - 6800 45 -2518.4833 -2615.1878 197.01299 28.161747 28.949228 - 6900 46 -2520.6821 -2618.6087 196.52515 28.517655 28.892402 - 7000 47 -2520.5353 -2616.7065 195.86855 28.006459 28.815917 - 7100 47 -2517.9476 -2620.0888 195.84161 29.745001 28.812778 - 7200 48 -2520.3188 -2619.9923 196.29834 29.026379 28.865981 - 7300 49 -2520.019 -2617.5856 196.51155 28.412825 28.890817 - 7400 49 -2517.3548 -2615.9011 196.63984 28.698129 28.905761 - 7500 50 -2519.1854 -2614.7882 197.14349 27.84093 28.964429 - 7600 51 -2520.2412 -2618.2459 196.4216 28.540386 28.880339 - 7700 51 -2519.5564 -2619.0182 196.41019 28.964734 28.87901 - 7800 52 -2515.8187 -2614.3055 196.96013 28.680787 28.94307 - 7900 53 -2517.7437 -2618.3389 197.99869 29.294776 29.064048 - 8000 53 -2516.1958 -2615.3797 198.1845 28.883784 29.085692 - 8100 54 -2512.7208 -2611.2195 199.13814 28.684256 29.196778 - 8200 55 -2512.9493 -2612.2569 199.29238 28.91983 29.214744 - 8300 55 -2513.7878 -2615.9616 199.93983 29.754506 29.290163 - 8400 56 -2513.8883 -2612.4143 200.2124 28.692219 29.321914 - 8500 57 -2513.5448 -2613.6577 201.25162 29.154345 29.442968 - 8600 57 -2514.0373 -2615.8877 201.30457 29.660325 29.449136 - 8700 58 -2516.4725 -2617.5851 202.01401 29.445459 29.531776 - 8800 59 -2512.447 -2613.6919 202.6094 29.483999 29.601131 - 8900 59 -2511.2282 -2614.8801 203.35526 30.18495 29.688013 - 9000 60 -2513.6189 -2614.7829 203.42457 29.460442 29.696086 - 9100 61 -2516.2403 -2616.7038 203.00618 29.256458 29.647349 - 9200 61 -2513.5758 -2614.8621 202.67684 29.496061 29.608986 - 9300 62 -2511.9519 -2611.571 202.93946 29.010549 29.639577 - 9400 63 -2512.0828 -2613.4151 202.91769 29.509457 29.637042 - 9500 63 -2513.3277 -2613.1558 203.15617 29.071383 29.664821 - 9600 64 -2511.4011 -2613.9597 203.2571 29.866546 29.676579 - 9700 65 -2512.7013 -2612.2983 202.78084 29.004111 29.621101 - 9800 65 -2511.842 -2613.6997 203.42265 29.662439 29.695862 - 9900 66 -2514.1908 -2615.9923 202.92404 29.646084 29.637782 - 10000 66 -2515.2188 -2615.5109 202.63891 29.206539 29.604568 -Loop time of 66.4997 on 4 procs for 10000 steps with 1440 atoms - -Pair time (%) = 35.5378 (53.4405) -Neigh time (%) = 14.3252 (21.5417) -Comm time (%) = 6.75917 (10.1642) -Outpt time (%) = 0.0329297 (0.0495186) -Other time (%) = 9.84465 (14.8041) - -Nlocal: 360 ave 360 max 360 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 4060 ave 4060 max 4060 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 104570 ave 104913 max 104118 min -Histogram: 1 0 0 0 1 0 0 0 1 1 -FullNghs: 209141 ave 210354 max 207940 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 836564 -Ave neighs/atom = 580.947 -Neighbor list builds = 1000 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/thermal/bar1d_hoover.screen b/examples/PACKAGES/atc/thermal/bar1d_hoover.screen deleted file mode 100644 index 26641382dbb..00000000000 --- a/examples/PACKAGES/atc/thermal/bar1d_hoover.screen +++ /dev/null @@ -1,130 +0,0 @@ -LAMMPS (30 Aug 2013) -Reading data file ... - orthogonal box = (-37.835 -16.215 -16.215) to (37.835 16.215 16.215) - 4 by 1 by 1 MPI processor grid - 2016 atoms - 2016 velocities -Lattice spacing in x,y,z = 5.405 5.405 5.405 -1728 atoms in group internal -288 atoms in group ghost -ATC: constructing thermal coupling with parameter file Ar_thermal.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 3 materials defined from Ar_thermal.mat - ATC: created uniform mesh with 52 nodes, 13 unique nodes, and 12 elements - ATC: created faceset obndy with 2 faces - ATC: created faceset lbndy with 1 faces - ATC: created faceset rbndy with 1 faces - ATC: created nodeset lbc with 1 nodes - ATC: created nodeset rbc with 1 nodes -Setting up run ... - ATC: WARNING: material: [vacuum] cannot find heat_flux - ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 53.7491 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 0 0 -3635.4921 -3841.4065 412.06718 39.976852 20 - 100 1.1 -3633.2821 -3735.9436 412.06718 19.931021 20 - 200 2.2 -3633.7032 -3745.5364 412.06718 21.711641 20 - 300 3.3 -3633.3886 -3737.9656 412.06718 20.30289 20 - 400 4.3 -3633.276 -3743.2469 412.06718 21.350106 20 -Loop time of 4.33032 on 4 procs for 400 steps with 2016 atoms - -Pair time (%) = 2.08775 (48.2123) -Neigh time (%) = 0.859781 (19.8549) -Comm time (%) = 0.397764 (9.18557) -Outpt time (%) = 0.00166154 (0.0383699) -Other time (%) = 0.983365 (22.7088) - -Nlocal: 504 ave 504 max 504 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 5411 ave 6594 max 4228 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 153096 ave 168828 max 137834 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 306192 ave 336609 max 275767 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 1224770 -Ave neighs/atom = 607.525 -Neighbor list builds = 40 -Dangerous builds = 0 - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -Setting up run ... - ATC: WARNING: material: [vacuum] cannot find heat_flux - ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 60.4959 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 0 0 -3633.276 -3743.2469 412.06718 21.350106 20 - 100 1.2 -3633.0184 -3737.5606 433.0597 20.296137 21.709743 - 200 2.3 -3630.978 -3736.759 437.07782 20.536657 21.889764 - 300 3.5 -3630.2807 -3738.4664 441.08703 21.003524 22.069386 - 400 4.7 -3628.7648 -3738.253 445.01494 21.256382 22.245365 - 500 5.8 -3628.6774 -3736.2098 448.44051 20.876689 22.398838 - 600 7 -3629.0146 -3738.7086 451.21751 21.296345 22.523254 - 700 8.2 -3629.4762 -3735.9701 453.6179 20.675069 22.630797 - 800 9.3 -3628.5517 -3737.9603 455.96852 21.240918 22.73611 - 900 10 -3627.9946 -3734.9525 458.36001 20.765138 22.843254 - 1000 12 -3627.1175 -3734.63 460.8795 20.872814 22.956133 - 1100 13 -3625.5617 -3736.2377 463.50068 21.486986 23.073567 - 1200 14 -3625.1174 -3735.9751 466.03 21.522261 23.186887 - 1300 15 -3623.7322 -3738.0095 468.52626 22.186143 23.298725 - 1400 16 -3622.477 -3733.4261 471.32308 21.540006 23.424029 - 1500 17 -3620.9818 -3734.3366 474.23412 22.007035 23.55445 - 1600 19 -3619.2598 -3731.8302 477.03372 21.854767 23.679878 - 1700 20 -3617.6892 -3731.965 479.84714 22.185839 23.805926 - 1800 21 -3616.4338 -3730.6552 482.89708 22.175296 23.94257 - 1900 22 -3614.9486 -3731.4426 485.8722 22.616502 24.075862 - 2000 23 -3612.9578 -3730.0656 488.82273 22.735673 24.208052 - 2100 25 -3611.6636 -3730.1037 491.71943 22.994329 24.337831 - 2200 26 -3609.638 -3726.0041 494.55968 22.591684 24.465081 - 2300 27 -3607.7636 -3726.2043 497.44291 22.994443 24.594256 - 2400 28 -3606.1931 -3729.5114 500.355 23.9414 24.724724 - 2500 29 -3605.654 -3728.5288 502.92122 23.85529 24.839697 - 2600 31 -3604.6683 -3726.5822 505.03954 23.668739 24.934602 - 2700 32 -3603.4727 -3727.5047 507.08456 24.079967 25.026224 - 2800 33 -3601.3844 -3722.0574 509.55631 23.42783 25.136963 - 2900 34 -3599.1203 -3724.1692 512.37703 24.277383 25.263338 - 3000 35 -3597.4403 -3722.913 515.29334 24.359653 25.393995 - 3100 36 -3596.4637 -3721.0822 517.95476 24.193817 25.513233 - 3200 38 -3595.7063 -3720.5662 520.17135 24.240706 25.612541 - 3300 39 -3594.7208 -3723.5103 522.05786 25.003593 25.697061 - 3400 40 -3595.1342 -3723.1049 523.68038 24.844616 25.769754 - 3500 41 -3594.1992 -3722.8206 524.96184 24.970947 25.827166 - 3600 42 -3592.921 -3718.6757 526.62229 24.414414 25.901558 - 3700 44 -3592.0787 -3722.0021 528.37927 25.223739 25.980275 - 3800 45 -3591.4326 -3720.3866 529.9943 25.035536 26.052632 - 3900 46 -3591.1339 -3719.2518 531.21478 24.873215 26.107312 - 4000 47 -3588.7466 -3717.6921 532.70635 25.033882 26.174138 - 4100 48 -3586.8667 -3716.2661 534.88978 25.121998 26.27196 - 4200 49 -3585.4841 -3715.0705 537.1895 25.158292 26.374993 - 4300 51 -3583.4751 -3715.4056 539.48252 25.613395 26.477725 - 4400 52 -3582.8059 -3716.1375 541.63579 25.885404 26.574196 - 4500 53 -3582.2104 -3717.0156 543.25614 26.171504 26.646792 - 4600 54 -3580.8062 -3712.9347 545.04092 25.65184 26.726754 - 4700 55 -3579.0105 -3714.252 547.03816 26.256204 26.816235 - 4800 57 -3577.652 -3714.1416 549.10337 26.49851 26.908761 - 4900 58 -3576.446 -3714.0514 551.00751 26.715137 26.994071 - 5000 59 -3574.4655 -3713.6631 553.07998 27.024264 27.086922 -Loop time of 59.0454 on 4 procs for 5000 steps with 2016 atoms - -Pair time (%) = 25.6065 (43.3675) -Neigh time (%) = 10.7644 (18.2308) -Comm time (%) = 5.77386 (9.77869) -Outpt time (%) = 0.0382836 (0.0648377) -Other time (%) = 16.8623 (28.5582) - -Nlocal: 504 ave 504 max 504 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 5411 ave 6594 max 4228 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 152764 ave 169189 max 136700 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 305528 ave 336475 max 273769 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 1222110 -Ave neighs/atom = 606.205 -Neighbor list builds = 500 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/thermal/bar1d_interpolate.screen b/examples/PACKAGES/atc/thermal/bar1d_interpolate.screen deleted file mode 100644 index 2009805abb3..00000000000 --- a/examples/PACKAGES/atc/thermal/bar1d_interpolate.screen +++ /dev/null @@ -1,207 +0,0 @@ -LAMMPS (30 Aug 2013) -Reading data file ... - orthogonal box = (-27.025 -16.215 -16.215) to (27.025 16.215 16.215) - 2 by 1 by 2 MPI processor grid - 1440 atoms - 1440 velocities -Lattice spacing in x,y,z = 5.405 5.405 5.405 -1152 atoms in group internal -288 atoms in group ghost -ATC: constructing thermal coupling with parameter file Ar_thermal.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 3 materials defined from Ar_thermal.mat - ATC: created uniform mesh with 52 nodes, 13 unique nodes, and 12 elements - ATC: created faceset ibndy with 2 faces - ATC: created faceset obndy with 2 faces -Setting up run ... - ATC: WARNING: material: [vacuum] cannot find heat_flux - ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 50.9732 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 0 0 -2573.6428 -2710.8793 412.06718 39.965279 20 - 100 0.74 -2537.6764 -2606.3542 412.06718 20 20 - 200 1.5 -2584.8754 -2653.5532 412.06718 20 20 - 300 2.2 -2575.3126 -2643.9904 412.06718 20 20 - 400 2.9 -2573.4199 -2642.0977 412.06718 20 20 -Loop time of 2.91796 on 4 procs for 400 steps with 1440 atoms - -Pair time (%) = 1.38784 (47.5619) -Neigh time (%) = 0.581149 (19.9163) -Comm time (%) = 0.202661 (6.94529) -Outpt time (%) = 0.00155389 (0.0532527) -Other time (%) = 0.74476 (25.5233) - -Nlocal: 360 ave 360 max 360 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 4060 ave 4060 max 4060 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 104865 ave 104966 max 104653 min -Histogram: 1 0 0 0 0 0 0 1 0 2 -FullNghs: 209730 ave 209902 max 209521 min -Histogram: 1 0 0 0 1 0 0 1 0 1 - -Total # of neighbors = 838918 -Ave neighs/atom = 582.582 -Neighbor list builds = 40 -Dangerous builds = 0 - ATC: created nodeset lbc with 1 nodes - ATC: created nodeset rbc with 1 nodes -Setting up run ... - ATC: WARNING: material: [vacuum] cannot find heat_flux - ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 55.72 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 400 0 -2573.4199 -2642.0977 412.06718 20 20 - 500 0.85 -2573.5342 -2643.6832 433.11971 20.428433 21.712432 -Loop time of 0.849101 on 4 procs for 100 steps with 1440 atoms - -Pair time (%) = 0.346186 (40.7709) -Neigh time (%) = 0.145595 (17.147) -Comm time (%) = 0.0481115 (5.66617) -Outpt time (%) = 0.00038749 (0.0456353) -Other time (%) = 0.30882 (36.3703) - -Nlocal: 360 ave 360 max 360 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 4060 ave 4060 max 4060 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 104761 ave 105083 max 104555 min -Histogram: 2 0 0 0 1 0 0 0 0 1 -FullNghs: 209522 ave 209825 max 209317 min -Histogram: 1 0 1 1 0 0 0 0 0 1 - -Total # of neighbors = 838088 -Ave neighs/atom = 582.006 -Neighbor list builds = 10 -Dangerous builds = 0 - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -Setting up run ... - ATC: WARNING: material: [vacuum] cannot find heat_flux - ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 55.72 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 0 0 -2573.5342 -2643.6832 433.11971 20.428433 21.712432 - 100 0.85 -2573.5097 -2644.702 436.57572 20.732249 21.867268 - 200 1.7 -2573.5112 -2641.7502 439.66841 19.872211 22.005828 - 300 2.6 -2573.3491 -2646.3078 442.69161 21.246649 22.141274 - 400 3.4 -2573.2822 -2641.2514 445.36751 19.793633 22.261161 - 500 4.3 -2572.8845 -2643.9862 447.90976 20.705853 22.375059 - 600 5.1 -2572.6755 -2641.3224 450.33699 19.990965 22.483804 - 700 6 -2572.2821 -2642.5297 452.633 20.457107 22.586671 - 800 6.8 -2571.8547 -2641.9891 454.79418 20.424169 22.683497 - 900 7.7 -2571.4933 -2642.7882 456.85387 20.762116 22.775775 - 1000 8.5 -2571.0496 -2643.7527 458.82574 21.172182 22.86412 - 1100 9.3 -2570.5809 -2641.69 460.75038 20.708018 22.950348 - 1200 10 -2570.1887 -2641.7751 462.58586 20.847009 23.032581 - 1300 11 -2569.6728 -2640.1746 464.33069 20.531153 23.110754 - 1400 12 -2569.1102 -2641.2988 465.97998 21.022351 23.184646 - 1500 13 -2568.6933 -2641.6758 467.72853 21.25356 23.262985 - 1600 14 -2568.3126 -2639.4799 469.33389 20.724972 23.334908 - 1700 15 -2567.8917 -2641.4173 470.85034 21.411743 23.402849 - 1800 15 -2567.416 -2642.3747 472.3574 21.829085 23.470369 - 1900 16 -2567.0152 -2640.9335 473.92673 21.526078 23.540678 - 2000 17 -2566.5969 -2640.5435 475.40816 21.534312 23.607049 - 2100 18 -2566.1052 -2638.4679 476.80477 21.073068 23.66962 - 2200 19 -2565.5495 -2641.5032 478.14213 22.118844 23.729537 - 2300 20 -2565.1398 -2639.5956 479.53019 21.682594 23.791726 - 2400 20 -2564.732 -2637.9249 480.87877 21.314827 23.852145 - 2500 21 -2564.3944 -2638.6441 482.2304 21.622593 23.912701 - 2600 22 -2563.8222 -2641.7424 483.47432 22.691525 23.968431 - 2700 23 -2563.3329 -2639.2173 484.77559 22.098628 24.026731 - 2800 24 -2562.8806 -2636.6059 486.01573 21.469866 24.082292 - 2900 25 -2562.3465 -2638.8817 487.25366 22.288159 24.137755 - 3000 26 -2561.8757 -2635.0869 488.43148 21.320176 24.190523 - 3100 26 -2561.4471 -2635.1227 489.60154 21.455403 24.242945 - 3200 27 -2561.0263 -2636.215 490.82935 21.896066 24.297953 - 3300 28 -2560.5777 -2639.0266 491.97068 22.845446 24.349088 - 3400 29 -2560.0712 -2638.4176 493.06997 22.815602 24.398338 - 3500 30 -2559.6348 -2634.4135 494.16582 21.776629 24.447435 - 3600 31 -2559.1842 -2635.4811 495.30605 22.218778 24.49852 - 3700 32 -2558.7086 -2636.2754 496.34541 22.588602 24.545086 - 3800 33 -2558.2562 -2636.6903 497.40496 22.841163 24.592556 - 3900 33 -2557.9356 -2635.0878 498.49911 22.467843 24.641576 - 4000 34 -2557.6063 -2635.2544 499.51434 22.612267 24.687061 - 4100 35 -2557.2943 -2635.0249 500.49246 22.636293 24.730882 - 4200 36 -2556.9353 -2635.4961 501.50868 22.878043 24.776412 - 4300 37 -2556.6277 -2635.8313 502.53051 23.065232 24.822192 - 4400 38 -2556.3739 -2632.5904 503.57744 22.195375 24.869096 - 4500 39 -2556.0212 -2633.6191 504.49147 22.59766 24.910047 - 4600 39 -2555.6736 -2637.0356 505.44829 23.693808 24.952915 - 4700 40 -2555.3469 -2635.8282 506.40204 23.437311 24.995645 - 4800 41 -2555.0683 -2637.0806 507.39281 23.883194 25.040034 - 4900 42 -2554.6933 -2634.0013 508.23979 23.095678 25.07798 - 5000 43 -2554.4138 -2634.5914 509.20047 23.34888 25.121021 - 5100 44 -2554.0316 -2631.8029 510.10292 22.648143 25.161453 - 5200 44 -2553.7548 -2635.4247 511.03731 23.783481 25.203316 - 5300 45 -2553.3812 -2634.282 511.87478 23.559504 25.240836 - 5400 46 -2553.0678 -2632.9241 512.77374 23.255322 25.281111 - 5500 47 -2552.7082 -2634.3549 513.6816 23.776717 25.321786 - 5600 48 -2552.3171 -2634.1375 514.44071 23.827315 25.355796 - 5700 49 -2551.9607 -2631.5049 515.35773 23.164428 25.39688 - 5800 50 -2551.496 -2633.1155 516.19921 23.768789 25.43458 - 5900 50 -2551.2035 -2632.1116 517.07471 23.561628 25.473805 - 6000 51 -2550.7722 -2637.2148 517.87274 25.173338 25.509558 - 6100 52 -2550.3729 -2635.223 518.677 24.709601 25.545591 - 6200 53 -2550.0239 -2633.7077 519.50465 24.369948 25.582672 - 6300 54 -2549.7022 -2634.9153 520.32051 24.815296 25.619224 - 6400 55 -2549.2302 -2630.2767 521.18099 23.601923 25.657775 - 6500 56 -2548.7701 -2632.1853 521.991 24.291732 25.694065 - 6600 57 -2548.3382 -2629.8213 522.69988 23.729068 25.725825 - 6700 57 -2547.9544 -2634.3457 523.47285 25.158407 25.760456 - 6800 58 -2547.6099 -2632.3242 524.24129 24.670057 25.794884 - 6900 59 -2547.3857 -2630.1042 524.9806 24.088828 25.828006 - 7000 60 -2547.1211 -2631.9693 525.7776 24.70903 25.863714 - 7100 61 -2546.7539 -2631.6181 526.45984 24.713697 25.89428 - 7200 62 -2546.4777 -2629.7492 527.21059 24.249884 25.927915 - 7300 62 -2546.2406 -2629.7818 528.01912 24.32843 25.964139 - 7400 63 -2545.9694 -2632.4927 528.64586 25.196846 25.992218 - 7500 64 -2545.8619 -2630.0613 529.38653 24.520088 26.025402 - 7600 65 -2545.7138 -2632.8388 530.16874 25.372085 26.060447 - 7700 66 -2545.4529 -2628.921 530.86231 24.307131 26.09152 - 7800 67 -2545.166 -2629.3814 531.58154 24.524736 26.123743 - 7900 68 -2544.8001 -2625.4882 532.26268 23.497557 26.15426 - 8000 69 -2544.4118 -2628.3746 532.9236 24.451192 26.183871 - 8100 69 -2544.1166 -2629.2914 533.60356 24.804137 26.214334 - 8200 70 -2543.7942 -2627.1091 534.28788 24.262513 26.244994 - 8300 71 -2543.4804 -2630.0029 534.94382 25.196642 26.274381 - 8400 72 -2543.104 -2632.0263 535.55146 25.895456 26.301605 - 8500 73 -2542.7117 -2627.3589 536.21003 24.650511 26.33111 - 8600 74 -2542.3628 -2627.7464 536.92095 24.86496 26.362961 - 8700 74 -2542.0845 -2628.3592 537.58922 25.124445 26.392901 - 8800 75 -2541.7327 -2628.2907 538.11331 25.206956 26.416381 - 8900 76 -2541.5205 -2628.8127 538.78583 25.420763 26.446512 - 9000 77 -2541.4308 -2628.532 539.48656 25.36513 26.477906 - 9100 78 -2541.3427 -2624.8856 540.08761 24.328917 26.504834 - 9200 79 -2541.2405 -2626.8739 540.65481 24.937701 26.530246 - 9300 80 -2541.1638 -2628.2134 541.35281 25.350118 26.561518 - 9400 80 -2541.0394 -2629.2501 541.97029 25.688239 26.589183 - 9500 81 -2540.8064 -2629.0064 542.46763 25.685128 26.611465 - 9600 82 -2540.6384 -2628.7742 543.13578 25.666436 26.641399 - 9700 83 -2540.3957 -2628.1981 543.7668 25.56933 26.669671 - 9800 84 -2540.1324 -2627.8582 544.32985 25.547048 26.694896 - 9900 85 -2539.8497 -2629.5669 544.90695 26.12696 26.720752 - 10000 86 -2539.5955 -2628.0303 545.50615 25.753491 26.747597 -Loop time of 85.5283 on 4 procs for 10000 steps with 1440 atoms - -Pair time (%) = 34.6834 (40.552) -Neigh time (%) = 14.742 (17.2363) -Comm time (%) = 5.12527 (5.99249) -Outpt time (%) = 0.0699501 (0.0817859) -Other time (%) = 30.9077 (36.1374) - -Nlocal: 360 ave 360 max 360 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 4060 ave 4060 max 4060 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 104778 ave 104928 max 104669 min -Histogram: 1 1 0 0 0 1 0 0 0 1 -FullNghs: 209556 ave 210121 max 208975 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 838224 -Ave neighs/atom = 582.1 -Neighbor list builds = 1000 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/thermal/bar1d_lumped.screen b/examples/PACKAGES/atc/thermal/bar1d_lumped.screen deleted file mode 100644 index b6f63b19527..00000000000 --- a/examples/PACKAGES/atc/thermal/bar1d_lumped.screen +++ /dev/null @@ -1,295 +0,0 @@ -LAMMPS (30 Aug 2013) -units real -atom_style atomic -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -# NOTE following 3 lines added for restart -boundary f p p -pair_style lj/cut 13.5 -read_data temp.init -Reading data file ... - orthogonal box = (-27.025 -16.215 -16.215) to (27.025 16.215 16.215) - 2 by 1 by 2 MPI processor grid - 1440 atoms - 1440 velocities -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 -region simRegion block -12 12 -3 3 -3 3 -# create atoms, NOTE commented out for restart -#region mdRegion block -5 5 -3 3 -3 3 -#boundary f p p -#create_box 1 mdRegion -#create_atoms 1 region mdRegion -#mass 1 39.95 -# specify interal/ghost atoms -region mdInternal block -4 4 -3 3 -3 3 -group internal region mdInternal -1152 atoms in group internal -group ghost subtract all internal -288 atoms in group ghost -# velocities have Vcm = 0, NOTE next three lines commented out for restart -#velocity internal create 40. 87287 mom yes loop geom -#pair_style lj/cut 13.5 -#pair_coeff 1 1 .238 3.405 13.5 -neighbor 5. bin -neigh_modify every 10 delay 0 check no -# ID group atc PhysicsType ParameterFile -fix AtC internal atc thermal Ar_thermal.mat -ATC: constructing thermal coupling with parameter file Ar_thermal.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 3 materials defined from Ar_thermal.mat -fix_modify AtC boundary ghost -# numerical parameters -fix_modify AtC time_integration fractional_step -fix_modify AtC internal_quadrature off -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p - ATC: created uniform mesh with 52 nodes, 13 unique nodes, and 12 elements -fix_modify AtC mesh create_faceset ibndy box -4.0 4.0 -INF INF -INF INF in - ATC: created faceset ibndy with 2 faces -fix_modify AtC mesh create_faceset obndy box -4.0 4.0 -INF INF -INF INF outward - ATC: created faceset obndy with 2 faces -# fix a temperature -fix_modify AtC fix temperature all 20. -#fix_modify AtC fix temperature all linear 0 0 0 -0.154 0 0 30. -#fix_modify AtC fix temperature all quadratic 0 0 0 -0.154 0 0 30. 0.01 0.0 0.0 0 0 0 -# turn on thermostat -fix_modify AtC control thermal rescale 10 -# output -thermo 100 -variable xdof equal 3*count(ghost) -compute_modify thermo_temp extra ${xdof} -compute_modify thermo_temp extra 864 -thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2] -thermo_modify format 1 %6i format 2 %7.2g -# equilibrate MD field -#fix_modify AtC output bar1d_lumped_initFE 1 text -timestep 5 -run 400 -Setting up run ... - ATC: WARNING: material: [vacuum] cannot find heat_flux - ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 50.9732 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 0 0 -2573.6428 -2710.8793 412.06718 39.965279 20 - 100 0.78 -2537.6764 -2606.3542 412.06718 20 20 - 200 1.6 -2584.8754 -2653.5532 412.06718 20 20 - 300 2.3 -2575.3126 -2643.9904 412.06718 20 20 - 400 3.1 -2573.4199 -2642.0977 412.06718 20 20 -Loop time of 3.12019 on 4 procs for 400 steps with 1440 atoms - -Pair time (%) = 1.50839 (48.343) -Neigh time (%) = 0.58196 (18.6514) -Comm time (%) = 0.345325 (11.0674) -Outpt time (%) = 0.00157982 (0.0506322) -Other time (%) = 0.682932 (21.8875) - -Nlocal: 360 ave 360 max 360 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 4060 ave 4060 max 4060 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 104865 ave 104966 max 104653 min -Histogram: 1 0 0 0 0 0 0 1 0 2 -FullNghs: 209730 ave 209902 max 209521 min -Histogram: 1 0 0 0 1 0 0 1 0 1 - -Total # of neighbors = 838918 -Ave neighs/atom = 582.582 -Neighbor list builds = 40 -Dangerous builds = 0 -#run 100 -# change thermostat to hoover -fix_modify AtC unfix temperature all -#fix_modify AtC thermal control flux interpolate -fix_modify AtC control thermal flux faceset obndy -fix_modify AtC control localized_lambda on -fix_modify AtC filter type exponential -fix_modify AtC filter scale 10000.0 -fix_modify AtC filter on -# add nodesets -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF - ATC: created nodeset lbc with 1 nodes -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF - ATC: created nodeset rbc with 1 nodes -fix_modify AtC fix temperature lbc 80. -fix_modify AtC fix temperature rbc 80. -# initialize -thermo 10 -run 100 -Setting up run ... - ATC: WARNING: material: [vacuum] cannot find heat_flux - ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 55.72 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 400 0 -2573.4199 -2642.0977 412.06718 20 20 - 410 0.09 -2573.3989 -2643.8455 517.30661 20.515089 29.330348 - 420 0.17 -2573.4223 -2646.1083 519.64166 21.16724 29.434964 - 430 0.26 -2573.4498 -2647.2051 521.96898 21.478626 29.539233 - 440 0.34 -2573.4569 -2646.2686 524.27182 21.203839 29.642406 - 450 0.43 -2573.4737 -2644.3159 526.53414 20.63027 29.743762 - 460 0.51 -2573.4879 -2643.0036 528.75499 20.243982 29.843261 - 470 0.59 -2573.4922 -2642.6172 530.94429 20.130226 29.941347 - 480 0.68 -2573.5022 -2642.5663 533.10876 20.112489 30.03832 - 490 0.76 -2573.5141 -2642.9253 535.25201 20.213567 30.134343 - 500 0.85 -2573.5321 -2643.6709 537.37935 20.425453 30.229652 -Loop time of 0.846033 on 4 procs for 100 steps with 1440 atoms - -Pair time (%) = 0.37079 (43.8269) -Neigh time (%) = 0.146187 (17.279) -Comm time (%) = 0.0834975 (9.86929) -Outpt time (%) = 0.00396448 (0.468597) -Other time (%) = 0.241595 (28.5562) - -Nlocal: 360 ave 360 max 360 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 4060 ave 4060 max 4060 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 104761 ave 105083 max 104555 min -Histogram: 2 0 0 0 1 0 0 0 0 1 -FullNghs: 209522 ave 209825 max 209318 min -Histogram: 1 0 1 1 0 0 0 0 0 1 - -Total # of neighbors = 838090 -Ave neighs/atom = 582.007 -Neighbor list builds = 10 -Dangerous builds = 0 -# relax -fix_modify AtC unfix temperature all -# output -fix_modify AtC output bar1d_lumpedFE 100 text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -# run with FE -reset_timestep 0 -thermo 100 -run 10000 -Setting up run ... - ATC: WARNING: material: [vacuum] cannot find heat_flux - ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 55.72 Mbytes -Step CPU TotEng PotEng AtC[1] Temp AtC[2] - 0 0 -2573.5321 -2643.6709 537.37935 20.425453 30.229652 - 100 0.84 -2573.4714 -2644.6628 537.59712 20.731964 29.437439 - 200 1.7 -2573.5166 -2641.7664 537.63735 19.875333 28.850231 - 300 2.5 -2573.3454 -2646.2939 537.8469 21.243688 28.422511 - 400 3.4 -2573.0942 -2641.1809 537.90867 19.827861 28.095231 - 500 4.2 -2572.3083 -2643.707 538.005 20.792348 27.845793 - 600 5 -2571.6518 -2640.8182 538.12895 20.142273 27.652618 - 700 5.9 -2570.5731 -2641.7027 538.24696 20.713971 27.499382 - 800 6.7 -2569.3231 -2640.7761 538.33555 20.808172 27.374616 - 900 7.6 -2568.1073 -2641.2144 538.42259 21.289869 27.27217 - 1000 8.4 -2566.8774 -2641.7627 538.50252 21.807716 27.186491 - 1100 9.2 -2565.6817 -2639.3847 538.60769 21.463413 27.11518 - 1200 10 -2564.5291 -2639.0021 538.6921 21.687625 27.053351 - 1300 11 -2563.046 -2636.8175 538.75291 21.483334 26.998775 - 1400 12 -2561.7374 -2637.9846 538.75622 22.204304 26.948354 - 1500 13 -2560.5922 -2638.0152 538.92825 22.546707 26.911016 - 1600 13 -2559.5712 -2634.9079 538.98874 21.939138 26.873272 - 1700 14 -2558.4498 -2637.4043 539.01552 22.992706 26.83788 - 1800 15 -2557.3572 -2637.6783 539.06504 23.390689 26.806789 - 1900 16 -2556.3318 -2635.4587 539.21528 23.042919 26.783029 - 2000 17 -2555.2491 -2634.8649 539.3077 23.185278 26.759119 - 2100 18 -2554.0813 -2632.5651 539.34324 22.855611 26.734792 - 2200 18 -2552.9667 -2635.7107 539.36679 24.096274 26.711802 - 2300 19 -2552.2327 -2633.1401 539.45717 23.561421 26.693468 - 2400 20 -2551.6044 -2632.5536 539.53752 23.573606 26.676165 - 2500 21 -2551.1734 -2631.6954 539.62757 23.449169 26.660623 - 2600 22 -2550.381 -2634.669 539.66971 24.545902 26.644129 - 2700 23 -2549.624 -2633.4682 539.75068 24.41666 26.630457 - 2800 23 -2548.8206 -2630.6519 539.80156 23.830481 26.616417 - 2900 24 -2547.8861 -2632.5638 539.88361 24.659393 26.604667 - 3000 25 -2547.084 -2627.427 539.9225 23.397054 26.5918 - 3100 26 -2546.394 -2629.4378 539.94648 24.183576 26.579016 - 3200 27 -2545.7683 -2629.3918 540.06149 24.352372 26.571 - 3300 28 -2545.2615 -2631.3813 540.12465 25.079335 26.5613 - 3400 28 -2544.6024 -2630.0895 540.12814 24.895105 26.549518 - 3500 29 -2543.9337 -2628.4156 540.13502 24.602369 26.53844 - 3600 30 -2543.3099 -2628.0721 540.25751 24.684014 26.533053 - 3700 31 -2542.6958 -2628.8619 540.25488 25.092829 26.522541 - 3800 32 -2542.218 -2630.3008 540.2971 25.651004 26.514488 - 3900 33 -2542.2329 -2626.6554 540.40242 24.585058 26.509685 - 4000 33 -2542.345 -2628.0992 540.4246 24.972878 26.501556 - 4100 34 -2542.444 -2628.9863 540.4438 25.202383 26.493668 - 4200 35 -2542.4625 -2630.9619 540.43077 25.772324 26.484689 - 4300 36 -2542.4932 -2628.6896 540.46659 25.101648 26.47823 - 4400 37 -2542.4649 -2626.3615 540.52486 24.431935 26.473089 - 4500 38 -2542.3848 -2629.9464 540.56942 25.49921 26.467627 - 4600 38 -2542.2156 -2630.1917 540.57345 25.619915 26.460625 - 4700 39 -2542.0968 -2628.4423 540.65789 25.145095 26.457485 - 4800 40 -2541.8766 -2630.6991 540.69403 25.866389 26.452428 - 4900 41 -2541.7652 -2628.337 540.65021 25.210979 26.444021 - 5000 42 -2541.667 -2627.5891 540.75066 25.021773 26.442299 - 5100 43 -2541.4455 -2626.9354 540.74526 24.895894 26.436045 - 5200 43 -2541.3524 -2626.9293 540.80011 24.92126 26.432691 - 5300 44 -2541.4921 -2627.9353 540.85481 25.173531 26.429523 - 5400 45 -2541.4091 -2627.4363 540.77756 25.052378 26.420627 - 5500 46 -2541.2364 -2627.0322 540.8409 24.985021 26.418205 - 5600 47 -2541.0146 -2626.1809 540.84749 24.801661 26.41341 - 5700 48 -2540.7658 -2626.3892 540.83392 24.934789 26.407875 - 5800 48 -2540.5557 -2625.5238 540.86784 24.74395 26.404623 - 5900 49 -2540.2613 -2628.8094 540.88157 25.7865 26.400618 - 6000 50 -2540.023 -2628.3564 540.89421 25.723987 26.39671 - 6100 51 -2539.7369 -2626.2678 540.8886 25.199056 26.392126 - 6200 52 -2539.4247 -2626.9787 540.88107 25.496996 26.387593 - 6300 53 -2539.2795 -2628.1038 540.94239 25.866954 26.386278 - 6400 53 -2539.2702 -2625.3721 540.99133 25.07412 26.384539 - 6500 54 -2539.0339 -2627.6649 541.01851 25.810661 26.381951 - 6600 55 -2538.7604 -2630.2595 540.93819 26.645879 26.37467 - 6700 56 -2538.5609 -2627.2764 541.00702 25.835243 26.374189 - 6800 57 -2538.4781 -2628.4908 541.04647 26.213023 26.372508 - 6900 58 -2538.3363 -2626.3948 541.0421 25.643922 26.368975 - 7000 58 -2538.1096 -2624.3062 541.07424 25.101732 26.367185 - 7100 59 -2538.1297 -2625.2825 541.13737 25.380157 26.366889 - 7200 60 -2537.9558 -2625.6952 541.11622 25.550998 26.362917 - 7300 61 -2537.7777 -2623.8467 541.12479 25.064554 26.360375 - 7400 62 -2537.691 -2626.362 541.12857 25.822305 26.357713 - 7500 63 -2537.6017 -2627.6258 541.11665 26.216328 26.354439 - 7600 63 -2537.5881 -2626.5336 541.09525 25.902252 26.350828 - 7700 64 -2537.4503 -2626.5011 541.10444 25.932897 26.348674 - 7800 65 -2537.4247 -2625.6606 541.16841 25.695575 26.349056 - 7900 66 -2537.221 -2626.6494 541.16553 26.042851 26.346524 - 8000 67 -2536.9786 -2624.3886 541.16948 25.455068 26.344375 - 8100 68 -2537.0091 -2626.1267 541.19675 25.952348 26.343346 - 8200 68 -2536.8966 -2626.9415 541.24047 26.222385 26.343126 - 8300 69 -2536.7301 -2627.422 541.17563 26.4108 26.338112 - 8400 70 -2536.5639 -2626.9772 541.22236 26.329686 26.338165 - 8500 71 -2536.2761 -2623.6142 541.20754 25.434125 26.335526 - 8600 72 -2536.1413 -2624.8573 541.2923 25.835401 26.337411 - 8700 73 -2535.8015 -2627.0616 541.217 26.576282 26.332188 - 8800 73 -2535.645 -2625.4677 541.22666 26.157671 26.33083 - 8900 74 -2535.5467 -2622.6362 541.21146 25.361737 26.328417 - 9000 75 -2535.5706 -2622.2805 541.23307 25.251184 26.32771 - 9100 76 -2535.6698 -2627.18 541.28442 26.649119 26.328389 - 9200 77 -2535.6724 -2623.9823 541.29366 25.717136 26.327233 - 9300 78 -2535.4543 -2624.9706 541.21196 26.06848 26.322051 - 9400 78 -2535.4415 -2625.439 541.31268 26.20861 26.325088 - 9500 79 -2535.4949 -2622.6035 541.29414 25.367306 26.322824 - 9600 80 -2535.6083 -2623.7154 541.32785 25.658066 26.322941 - 9700 81 -2535.569 -2624.6231 541.28832 25.933859 26.319815 - 9800 82 -2535.4348 -2624.787 541.27797 26.020648 26.318031 - 9900 83 -2535.3781 -2626.4373 541.30541 26.517775 26.317973 - 10000 83 -2535.4286 -2624.7326 541.30648 26.006646 26.316764 -Loop time of 83.3594 on 4 procs for 10000 steps with 1440 atoms - -Pair time (%) = 37.0847 (44.4877) -Neigh time (%) = 14.6226 (17.5416) -Comm time (%) = 8.17561 (9.80766) -Outpt time (%) = 0.0690249 (0.082804) -Other time (%) = 23.4075 (28.0802) - -Nlocal: 360 ave 360 max 360 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 4060 ave 4060 max 4060 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 104746 ave 104843 max 104627 min -Histogram: 1 0 0 0 0 1 1 0 0 1 -FullNghs: 209492 ave 209713 max 209341 min -Histogram: 1 1 0 0 1 0 0 0 0 1 - -Total # of neighbors = 837970 -Ave neighs/atom = 581.924 -Neighbor list builds = 1000 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/thermal/in.bar1d b/examples/PACKAGES/atc/thermal/in.bar1d deleted file mode 100644 index 9fe5617ec35..00000000000 --- a/examples/PACKAGES/atc/thermal/in.bar1d +++ /dev/null @@ -1,79 +0,0 @@ -#AtC Thermal Coupling -# This benchmark tests heat conducting into and out of the MD region. The -# temperature is initially 20 everywhere and the left boundary BC is fixed at 40. -# The result should show heat diffusing through the FEM to the MD and back out -# to the FEM on the right. Insufficient time is captured to reach the linear -# steady state, but heat crossing both boundaries should be observed. - -units real -atom_style atomic -echo both -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -# NOTE following 3 lines added for restart -boundary f p p -pair_style lj/cut 13.5 -read_data temp.init -lattice fcc 5.405 origin 0.25 0.25 0.25 -region simRegion block -12 12 -3 3 -3 3 -# create atoms, NOTE commented out for restart -#region mdRegion block -5 5 -3 3 -3 3 -#boundary f p p -#create_box 1 mdRegion -#create_atoms 1 region mdRegion -#mass 1 39.95 -# specify interal/ghost atoms -region mdInternal block -4 4 -3 3 -3 3 -group internal region mdInternal -group ghost subtract all internal -# velocities have Vcm = 0, NOTE next four lines commented out for restart -#velocity internal create 40. 87287 mom yes loop geom -#pair_style lj/cut 13.5 -##pair_coeff 1 1 0.010323166 3.405 13.5 -#pair_coeff 1 1 .238 3.405 13.5 -neighbor 5. bin -neigh_modify every 10 delay 0 check no -# ID group atc PhysicsType ParameterFile -fix AtC internal atc thermal Ar_thermal.mat -fix_modify AtC boundary ghost -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p -fix_modify AtC internal_quadrature off -# fix a temperature -fix_modify AtC fix temperature all 20. -# turn on thermostat -fix_modify AtC control thermal rescale 10 -# equilibrate MD field -#dump D1 all atom 100 dump.bar1d -#fix_modify AtC output bar1dfe 100 -timestep 5 -variable xdof equal 3*count(ghost) -compute_modify thermo_temp extra/dof ${xdof} -thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2] -thermo_modify format 1 %6i format 2 %7.2g -thermo 100 -run 400 -# change thermostat to hoover -fix_modify AtC unfix temperature all -fix_modify AtC control thermal hoover -#fix_modify AtC localized_lambda on -fix_modify AtC filter type exponential -fix_modify AtC filter scale 10000.0 -fix_modify AtC filter on -# add nodesets -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF -fix_modify AtC fix temperature lbc 40. -fix_modify AtC fix temperature rbc 20. -# initialize filter -thermo 1 -run 100 -# set up output, should be before a "run" -fix_modify AtC output bar1dFE 100 text binary -# output command -#dump D1 all atom 1000 dump.bar1d -# run with FE -reset_timestep 0 -thermo 100 -run 10000 diff --git a/examples/PACKAGES/atc/thermal/in.bar1d_all_atoms b/examples/PACKAGES/atc/thermal/in.bar1d_all_atoms deleted file mode 100644 index 1faf24427d5..00000000000 --- a/examples/PACKAGES/atc/thermal/in.bar1d_all_atoms +++ /dev/null @@ -1,101 +0,0 @@ -#AtC Thermal Coupling -# This benchmark tests thermostats applied in all atom simulations. The -# temperature is initially 20 everywhere and the left boundary BC is fixed at -# 40.# The result should show heat diffusing through the FEM to the MD and back -# out # to the FEM on the right. Insufficient time is captured to reach the -# linear # steady state, but heat crossing both boundaries should be observed. -units real -atom_style atomic -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -# NOTE following 3 lines added for restart -boundary f p p -pair_style lj/cut 13.5 -read_data all_atoms.init -lattice fcc 5.405 origin 0.25 0.25 0.25 -region simRegion block -7 7 -3 3 -3 3 -# create atoms, NOTE commented out for restart -#boundary f p p -#create_box 1 simRegion -#create_atoms 1 region simRegion -#mass 1 39.95 -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -group internal region mdInternal -group ghost subtract all internal -# velocities have Vcm = 0, NOTE next four lines commented out for restart -#velocity internal create 40. 87287 mom yes loop geom -#pair_style lj/cut 13.5 -##pair_coeff 1 1 0.010323166 3.405 13.5 -#pair_coeff 1 1 .238 3.405 13.5 -#write_restart all_atoms.init -neighbor 5. bin -neigh_modify every 10 delay 0 check no -# ID group atc PhysicsType ParameterFile -fix AtC internal atc thermal Ar_thermal.mat -# ID part keywords nx ny nz region -fix_modify AtC mesh create 6 1 1 mdInternal f p p -fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward -fix_modify AtC mesh create_faceset lbndy box -6.0 16.0 -INF INF -INF INF outward -fix_modify AtC mesh create_faceset rbndy box -16.0 6.0 -INF INF -INF INF outward -# fix a temperature -fix_modify AtC fix temperature all 20. -# turn on thermostat -fix_modify AtC control thermal rescale 10 -fix_modify AtC internal_quadrature off -# equilibrate MD field -#dump D1 all atom 100 dump.bar1d -#fix_modify AtC output bar1dfe 100 -#fix_modify AtC time_integration frac_step -timestep 5 -variable xdof equal 3*count(ghost) -compute_modify thermo_temp extra/dof ${xdof} -thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2] -thermo_modify format 1 %6i format 2 %7.2g -thermo 100 -run 400 -# change thermostat to hoover -fix_modify AtC control thermal hoover -#fix_modify AtC thermal control flux interpolate -#fix_modify AtC thermal control flux faceset obndy -fix_modify AtC filter scale 1000.0 -#fix_modify AtC filter equilibrate -#fix_modify AtC filter on -#fix_modify AtC localized_lambda on -fix_modify AtC boundary_faceset is obndy -# initialize filter -#fix_modify AtC output bar1d_all_atoms_preqFE 1 -reset_timestep 0 -thermo 1 -#run 5000 -# add nodesets and ramp temperature -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -#fix_modify AtC mesh create_nodeset lbc -6.1 -5.9 -INF INF -INF INF -#fix_modify AtC mesh create_nodeset rbc 5.9 6.1 -INF INF -INF INF -#fix_modify AtC fix temperature lbc temporal_ramp 20. 40. 25000. -#fix_modify AtC fix temperature rbc 20. -# initialize filter -#fix_modify AtC output bar1d_all_atoms_eqFE 200 -reset_timestep 0 -fix_modify AtC reset_time -#run 5000 -# release and let run -#fix_modify AtC filter on -fix_modify AtC unfix temperature all -#fix_modify AtC localized_lambda on -fix_modify AtC control lumped_lambda_solve on -# dirichlet boundaries -#fix_modify AtC fix temperature lbc 40. -#fix_modify AtC fix temperature rbc 20. -# neumann boundaries -fix_modify AtC control thermal flux no_boundary -fix_modify AtC fix_flux temperature lbndy 0.0000000001 -fix_modify AtC fix_flux temperature rbndy -0.0000000001 -# set up output, should be before a "run" -fix_modify AtC output bar1d_all_atomsFE 200 text binary -# output command -#dump D1 all atom 1000 dump.bar1d -# run with FE -reset_timestep 0 -thermo 200 -run 5000 diff --git a/examples/PACKAGES/atc/thermal/in.bar1d_combined b/examples/PACKAGES/atc/thermal/in.bar1d_combined deleted file mode 100644 index 23b01139f2c..00000000000 --- a/examples/PACKAGES/atc/thermal/in.bar1d_combined +++ /dev/null @@ -1,87 +0,0 @@ -#AtC Thermal Coupling -# This benchmark tests heat conducting into an MD region at a fixed temperature at one end. The -# temperature is initially 20 everywhere and the left boundary BC is fixed at -# 40.# The result should show heat diffusing through the FEM to the MD and back -# out # to the FEM on the right. Insufficient time is captured to reach the -# linear # steady state, but heat crossing the boundaries should be observed, -# as should the interaction of the two themostat types. -#echo both -units real -atom_style atomic -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -# NOTE following 3 lines added for restart -boundary f p p -pair_style lj/cut 13.5 -read_data temp.init -lattice fcc 5.405 origin 0.25 0.25 0.25 -region simRegion block -16 4 -3 3 -3 3 -# create atoms, NOTE commented out for restart -#region mdRegion block -5 5 -3 3 -3 3 -#boundary f p p -#create_box 1 mdRegion -#create_atoms 1 region mdRegion -#mass 1 39.95 -# specify interal/ghost atoms -region mdInternal block -4 4 -3 3 -3 3 -group internal region mdInternal -region mdGhost block -5 -4 -3 3 -3 3 -group ghost region mdGhost -# velocities have Vcm = 0, NOTE next four lines commented out for restart -#velocity internal create 40. 87287 mom yes loop geom -#pair_style lj/cut 13.5 -##pair_coeff 1 1 0.010323166 3.405 13.5 -#pair_coeff 1 1 .238 3.405 13.5 -neighbor 5. bin -neigh_modify every 10 delay 0 check no -#write_restart tinit.dat -# ID group atc PhysicsType ParameterFile -fix AtC internal atc thermal Ar_thermal.mat -fix_modify AtC boundary ghost -fix_modify AtC time_integration fractional_step -fix_modify AtC internal_quadrature off -# ID part keywords nx ny nz region -fix_modify AtC mesh create 10 1 1 simRegion f p p -fix_modify AtC mesh create_faceset ibndy box -4.0 40.0 -INF INF -INF INF in -fix_modify AtC mesh create_faceset obndy box -4.0 40.0 -INF INF -INF INF outward -# fix a temperature -fix_modify AtC fix temperature all 20. -# turn on thermostat -fix_modify AtC control thermal rescale 10 -variable xdof equal 3*count(ghost) -compute_modify thermo_temp extra/dof ${xdof} -thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2] -thermo_modify format 1 %6i format 2 %7.2g -# equilibrate MD field -#fix_modify AtC output bar1dfe_combined_init 100 -timestep 5 -thermo 10 -run 400 -# change thermostat to flux -fix_modify AtC unfix temperature all -fix_modify AtC control thermal flux faceset obndy -#fix_modify AtC control thermal hoover -fix_modify AtC control localized_lambda on -#fix_modify AtC control tolerance 1.e-16 # this tolerance seems necessary to prevent noticeable drift -# add nodesets -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -16.1 -15.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 3.9 4.1 -INF INF -INF INF -fix_modify AtC fix temperature lbc 40. -fix_modify AtC fix temperature rbc 20. - -# equilibrate filter -fix_modify AtC filter type exponential -fix_modify AtC filter scale 1000.0 -#fix_modify AtC filter on -thermo 100 -#run 100 - -# set up output, should be before a "run" -fix_modify AtC output bar1d_combinedFE 100 text -# output command -#dump D1 all atom 100 dump.bar1d_combined -# run with FE -reset_timestep 0 -thermo 100 -run 5000 diff --git a/examples/PACKAGES/atc/thermal/in.bar1d_flux b/examples/PACKAGES/atc/thermal/in.bar1d_flux deleted file mode 100644 index 6f7fdcca217..00000000000 --- a/examples/PACKAGES/atc/thermal/in.bar1d_flux +++ /dev/null @@ -1,79 +0,0 @@ -#AtC Thermal Coupling -# This benchmark tests heat conducting into and out of the MD region. The -# temperature is initially 20 everywhere and the left boundary BC is fixed at -# 40.# The result should show heat diffusing through the FEM to the MD and back -# out # to the FEM on the right. Insufficient time is captured to reach the -# linear # steady state, but heat crossing both boundaries should be observed. -#echo both -units real -atom_style atomic -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -# NOTE following 3 lines added for restart -boundary f p p -pair_style lj/cut 13.5 -read_data temp.init -lattice fcc 5.405 origin 0.25 0.25 0.25 -region simRegion block -12 12 -3 3 -3 3 -# create atoms, NOTE commented out for restart -#region mdRegion block -5 5 -3 3 -3 3 -#boundary f p p -#create_box 1 mdRegion -#create_atoms 1 region mdRegion -#mass 1 39.95 -# specify interal/ghost atoms -region mdInternal block -4 4 -3 3 -3 3 -group internal region mdInternal -group ghost subtract all internal -# velocities have Vcm = 0, NOTE next four lines commented out for restart -#velocity internal create 40. 87287 mom yes loop geom -#pair_style lj/cut 13.5 -##pair_coeff 1 1 0.010323166 3.405 13.5 -#pair_coeff 1 1 .238 3.405 13.5 -neighbor 5. bin -neigh_modify every 10 delay 0 check no -#write_restart tinit.dat -# ID group atc PhysicsType ParameterFile -fix AtC internal atc thermal Ar_thermal.mat -fix_modify AtC boundary ghost -fix_modify AtC time_integration fractional_step -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p -fix_modify AtC mesh create_faceset ibndy box -4.0 4.0 -INF INF -INF INF in -fix_modify AtC mesh create_faceset obndy box -4.0 4.0 -INF INF -INF INF outward -# fix a temperature -fix_modify AtC fix temperature all 20. -#fix_modify AtC fix temperature all linear 0 0 0 -0.154 0 0 30. -# turn on thermostat -fix_modify AtC control thermal rescale 10 -variable xdof equal 3*count(ghost) -compute_modify thermo_temp extra/dof ${xdof} -thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2] -thermo_modify format 1 %6i format 2 %7.2g -# equilibrate MD field -#fix_modify AtC output bar1dfe_flux_init 100 -timestep 5 -thermo 10 -run 400 -# change thermostat to hoover -fix_modify AtC unfix temperature all -fix_modify AtC control thermal flux faceset obndy -fix_modify AtC filter type exponential -fix_modify AtC filter scale 10000.0 -#fix_modify AtC filter on -# add nodesets -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF -fix_modify AtC fix temperature lbc 40. -fix_modify AtC fix temperature rbc 20. -# initialize filter -run 100 -# set up output, should be before a "run" -fix_modify AtC output bar1d_fluxFE 100 text binary -# output command -#dump D1 all atom 1000 dump.bar1d -# run with FE -reset_timestep 0 -thermo 100 -run 10000 diff --git a/examples/PACKAGES/atc/thermal/in.bar1d_frac_step b/examples/PACKAGES/atc/thermal/in.bar1d_frac_step deleted file mode 100644 index 09295cab245..00000000000 --- a/examples/PACKAGES/atc/thermal/in.bar1d_frac_step +++ /dev/null @@ -1,80 +0,0 @@ -#AtC Thermal Coupling -# This benchmark tests heat conducting into and out of the MD region. The -# temperature is initially 20 everywhere and the left boundary BC is fixed at -# 40.# The result should show heat diffusing through the FEM to the MD and back -# out # to the FEM on the right. Insufficient time is captured to reach the -# linear # steady state, but heat crossing both boundaries should be observed. -units real -atom_style atomic -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -# NOTE following 3 lines added for restart -boundary f p p -pair_style lj/cut 13.5 -read_data temp.init -lattice fcc 5.405 origin 0.25 0.25 0.25 -region simRegion block -12 12 -3 3 -3 3 -# create atoms, NOTE commented out for restart -#region mdRegion block -5 5 -3 3 -3 3 -#boundary f p p -#create_box 1 mdRegion -#create_atoms 1 region mdRegion -#mass 1 39.95 -# specify interal/ghost atoms -region mdInternal block -4 4 -3 3 -3 3 -group internal region mdInternal -group ghost subtract all internal -# velocities have Vcm = 0, NOTE next four lines commented out for restart -#velocity internal create 40. 87287 mom yes loop geom -#pair_style lj/cut 13.5 -##pair_coeff 1 1 0.010323166 3.405 13.5 -#pair_coeff 1 1 .238 3.405 13.5 -neighbor 5. bin -neigh_modify every 10 delay 0 check no -# ID group atc PhysicsType ParameterFile -fix AtC internal atc thermal Ar_thermal.mat -# ID part keywords nx ny nz region -fix_modify AtC mesh create 4 1 1 mdInternal f p p -fix_modify AtC time_integration fractional_step -fix_modify AtC internal_atom_integrate off -fix iNVE internal nve -fix_modify AtC internal_quadrature off -# fix a temperature -fix_modify AtC fix temperature all 20. -# add nodesets -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -4.1 -3.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 3.9 4.1 -INF INF -INF INF -fix_modify AtC fix temperature lbc 40. -fix_modify AtC fix temperature rbc 20. -# turn on thermostat -fix_modify AtC control thermal rescale 10 -# equilibrate MD field -#dump D1 all atom 100 dump.bar1d -#fix_modify AtC output bar1dfe 100 text -timestep 5 -variable xdof equal 3*count(ghost) -compute_modify thermo_temp extra/dof ${xdof} -thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2] -thermo_modify format 1 %6i format 2 %7.2g -thermo 100 -run 400 -# change thermostat to hoover -fix_modify AtC unfix temperature all -fix_modify AtC fix temperature lbc 40. -fix_modify AtC fix temperature rbc 20. -fix_modify AtC control thermal flux no_boundary -fix_modify AtC control tolerance 1.e-9 # this is to remove looser benchmark tolerance because the lambda solution was reacting to numerical noise, but it results in a slight drift in the constraints -#fix_modify AtC thermal control none -fix_modify AtC control localized_lambda on -fix_modify AtC filter type exponential -fix_modify AtC filter scale 1000.0 -fix_modify AtC filter on -# set up output, should be before a "run" -fix_modify AtC output bar1d_frac_stepFE 200 text -# output command -#dump D1 all atom 1000 dump.bar1d -# run with FE -reset_timestep 0 -thermo 100 -run 10000 diff --git a/examples/PACKAGES/atc/thermal/in.bar1d_hoover b/examples/PACKAGES/atc/thermal/in.bar1d_hoover deleted file mode 100644 index 477a2bf08d0..00000000000 --- a/examples/PACKAGES/atc/thermal/in.bar1d_hoover +++ /dev/null @@ -1,138 +0,0 @@ -# AtC Thermal Coupling -# This benchmark tests thermostats applied in all atom simulations. The -# temperature is initially 20 everywhere and the left boundary BC is fixed at -# 40.# The result should show heat diffusing through the FEM to the MD and back -# out # to the FEM on the right. Insufficient time is captured to reach the -# linear # steady state, but heat crossing both boundaries should be observed. -units real -atom_style atomic -log bar1d_hoover.log -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -# NOTE following 3 lines added for restart -boundary f p p -pair_style lj/cut 13.5 -read_data all_atoms.init -lattice fcc 5.405 origin 0.25 0.25 0.25 -region simRegion block -7 7 -3 3 -3 3 -# create atoms, NOTE commented out for restart -#boundary f p p -#create_box 1 simRegion -#create_atoms 1 region simRegion -#mass 1 39.95 -#atom_modify sort 0 0 -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -group internal region mdInternal -group ghost subtract all internal -# velocities have Vcm = 0, NOTE next four lines commented out for restart -#velocity internal create 40. 87287 mom yes loop geom -#pair_style lj/cut 13.5 -##pair_coeff 1 1 0.010323166 3.405 13.5 -#pair_coeff 1 1 .238 3.405 13.5 -#write_restart all_atoms.init -neighbor 5. bin -neigh_modify every 10 delay 0 check no -# ID group atc PhysicsType ParameterFile -fix AtC internal atc thermal Ar_thermal.mat -# ID part keywords nx ny nz region - -# switch depending on application of BCs or coupling -#variable nEls equal 6 # for boundary conditions -variable nEls equal 12 # for coupling -fix_modify AtC boundary ghost # for coupling - -region atcRegion block -${nEls} ${nEls} -3 3 -3 3 -fix_modify AtC mesh create ${nEls} 1 1 atcRegion f p p -fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward -fix_modify AtC mesh create_faceset lbndy box -6.0 16.0 -INF INF -INF INF outward -fix_modify AtC mesh create_faceset rbndy box -16.0 6.0 -INF INF -INF INF outward -variable tol equal 0.1 -variable uBnd equal ${nEls}+${tol} -variable lBnd equal ${nEls}-${tol} -fix_modify AtC mesh create_nodeset lbc -${uBnd} -${lBnd} -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc ${lBnd} ${uBnd} -INF INF -INF INF -# fix a temperature -fix_modify AtC fix temperature all 20. -#fix_modify AtC initial temperature all 20. -#fix_modify AtC consistent_fe_initialization on -# turn on thermostat -fix_modify AtC control thermal rescale 10 -fix_modify AtC internal_quadrature off -# equilibrate MD field -#dump D1 all atom 100 dump.bar1d_hoover_init -#fix_modify AtC output bar1d_hoover_init 100 text binary -fix_modify AtC time_integration fractional_step -fix_modify AtC temperature_definition total -timestep 5 -variable xdof equal 3*count(ghost) -compute_modify thermo_temp extra/dof ${xdof} -thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2] -thermo_modify format 1 %6i format 2 %7.2g -thermo 100 -run 400 - -fix_modify AtC unfix temperature all - -fix_modify AtC filter type exponential -fix_modify AtC filter scale 1000.0 -fix_modify AtC filter on - - -# boundary conditions------------------------ -# dirichlet with ramp (unstable when filtered due to instantaneous change in rate) -#fix_modify AtC fix temperature lbc temporal_ramp 20. 40. 25000. -#fix_modify AtC fix temperature rbc 20. -#fix_modify AtC localized_lambda on -#fix_modify AtC control thermal flux no_boundary -#fix_modify AtC output test_rampFE 200 text binary -#dump D1 all atom 200 dump.test_ramp -#reset_timestep 0 -#fix_modify AtC reset_time -#thermo 100 -#run 5000 -#fix_modify AtC fix temperature lbc 40. - -# dirichlet with rescaling -#fix_modify AtC filter off -#fix_modify AtC fix temperature all 20. -#fix_modify AtC fix temperature lbc 40. -#fix_modify AtC output test_rampFE 200 text binary -#dump D1 all atom 200 dump.test_ramp -#reset_timestep 0 -#fix_modify AtC reset_time -#thermo 100 -#run 1000 -#fix_modify AtC unfix temperature all -#fix_modify AtC fix temperature lbc 40. -#fix_modify AtC fix temperature rbc 20. -#fix_modify AtC control thermal flux no_boundary -#fix_modify AtC localized_lambda on -#fix_modify AtC filter on - -# neumann -#fix_modify AtC fix_flux temperature lbndy 0.0000000005 -#fix_modify AtC fix_flux temperature rbndy -0.0000000005 -#fix_modify AtC control thermal flux no_boundary -#fix_modify AtC lumped_lambda_solve on - -# coupling------------------------------------ -fix_modify AtC fix temperature lbc 40. -fix_modify AtC fix temperature rbc 20. - -# flux -#fix_modify AtC control thermal flux interpolate -#fix_modify AtC control thermal flux faceset obndy -#fix_modify AtC lumped_lambda_solve on - -# hoover -fix_modify AtC control thermal hoover -fix_modify AtC control localized_lambda on - -fix_modify AtC control tolerance 1.e-14 -fix_modify AtC output bar1d_hooverFE 200 text binary -#dump D1 all atom 200 dump.bar1d_hoover -reset_timestep 0 -fix_modify AtC reset_time -thermo 100 -run 5000 diff --git a/examples/PACKAGES/atc/thermal/in.bar1d_interpolate b/examples/PACKAGES/atc/thermal/in.bar1d_interpolate deleted file mode 100644 index 7e1d6295b46..00000000000 --- a/examples/PACKAGES/atc/thermal/in.bar1d_interpolate +++ /dev/null @@ -1,80 +0,0 @@ -#AtC Thermal Coupling -# This benchmark tests heat conducting into and out of the MD region. The -# temperature is initially 20 everywhere and the left boundary BC is fixed at -# 40.# The result should show heat diffusing through the FEM to the MD and back -# out # to the FEM on the right. Insufficient time is captured to reach the -# linear # steady state, but heat crossing both boundaries should be observed. -units real -atom_style atomic -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -# NOTE following 3 lines added for restart -boundary f p p -pair_style lj/cut 13.5 -read_data temp.init -lattice fcc 5.405 origin 0.25 0.25 0.25 -region simRegion block -12 12 -3 3 -3 3 -# create atoms, NOTE commented out for restart -#region mdRegion block -5 5 -3 3 -3 3 -#boundary f p p -#create_box 1 mdRegion -#create_atoms 1 region mdRegion -#mass 1 39.95 -# specify interal/ghost atoms -region mdInternal block -4 4 -3 3 -3 3 -group internal region mdInternal -group ghost subtract all internal -# velocities have Vcm = 0, NOTE next three lines commented out for restart -#velocity internal create 40. 87287 mom yes loop geom -#pair_style lj/cut 13.5 -#pair_coeff 1 1 .238 3.405 13.5 -neighbor 5. bin -neigh_modify every 10 delay 0 check no -# ID group atc PhysicsType ParameterFile -fix AtC internal atc thermal Ar_thermal.mat -fix_modify AtC boundary ghost -# numerical parameters -fix_modify AtC time_integration fractional_step -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p -fix_modify AtC mesh create_faceset ibndy box -4.0 4.0 -INF INF -INF INF in -fix_modify AtC mesh create_faceset obndy box -4.0 4.0 -INF INF -INF INF outward -# fix a temperature -fix_modify AtC fix temperature all 20. -#fix_modify AtC fix temperature all linear 0 0 0 -0.154 0 0 30. -#fix_modify AtC fix temperature all quadratic 0 0 0 -0.154 0 0 30. 0.01 0.0 0.0 0 0 0 -# turn on thermostat -fix_modify AtC control thermal rescale 10 -# equilibrate MD field -#fix_modify AtC output bar1dfe_flux_init 100 -timestep 5 -variable xdof equal 3*count(ghost) -compute_modify thermo_temp extra/dof ${xdof} -thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2] -thermo_modify format 1 %6i format 2 %7.2g -thermo 100 -run 400 -# change thermostat to hoover -fix_modify AtC unfix temperature all -fix_modify AtC control thermal none -fix_modify AtC control thermal flux interpolate -fix_modify AtC control localized_lambda on -#fix_modify AtC thermal control flux faceset obndy -fix_modify AtC filter type exponential -fix_modify AtC filter scale 10000.0 -fix_modify AtC filter on -# add nodesets -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF -fix_modify AtC fix temperature lbc 40. -fix_modify AtC fix temperature rbc 20. -# initialize filter -run 100 -# set up output, should be before a "run" -fix_modify AtC output bar1d_interpolateFE 100 text -# run with FE -reset_timestep 0 -thermo 100 -#run 10 -run 10000 diff --git a/examples/PACKAGES/atc/thermal/in.bar1d_lumped b/examples/PACKAGES/atc/thermal/in.bar1d_lumped deleted file mode 100644 index 5321c45eb45..00000000000 --- a/examples/PACKAGES/atc/thermal/in.bar1d_lumped +++ /dev/null @@ -1,85 +0,0 @@ -#AtC Thermal Coupling -# This benchmark tests heat conducting into and out of the MD region. The -# temperature is initially 20 everywhere and the left boundary BC is fixed at -# 40.# The result should show heat diffusing through the FEM to the MD and back -# out # to the FEM on the right. Insufficient time is captured to reach the -# linear # steady state, but heat crossing both boundaries should be observed. -echo both -units real -atom_style atomic -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -# NOTE following 3 lines added for restart -boundary f p p -pair_style lj/cut 13.5 -read_data temp.init -lattice fcc 5.405 origin 0.25 0.25 0.25 -region simRegion block -12 12 -3 3 -3 3 -# create atoms, NOTE commented out for restart -#region mdRegion block -5 5 -3 3 -3 3 -#boundary f p p -#create_box 1 mdRegion -#create_atoms 1 region mdRegion -#mass 1 39.95 -# specify interal/ghost atoms -region mdInternal block -4 4 -3 3 -3 3 -group internal region mdInternal -group ghost subtract all internal -# velocities have Vcm = 0, NOTE next three lines commented out for restart -#velocity internal create 40. 87287 mom yes loop geom -#pair_style lj/cut 13.5 -#pair_coeff 1 1 .238 3.405 13.5 -neighbor 5. bin -neigh_modify every 10 delay 0 check no -# ID group atc PhysicsType ParameterFile -fix AtC internal atc thermal Ar_thermal.mat -fix_modify AtC boundary ghost -# numerical parameters -fix_modify AtC time_integration fractional_step -fix_modify AtC internal_quadrature off -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p -fix_modify AtC mesh create_faceset ibndy box -4.0 4.0 -INF INF -INF INF in -fix_modify AtC mesh create_faceset obndy box -4.0 4.0 -INF INF -INF INF outward -# fix a temperature -fix_modify AtC fix temperature all 20. -#fix_modify AtC fix temperature all linear 0 0 0 -0.154 0 0 30. -#fix_modify AtC fix temperature all quadratic 0 0 0 -0.154 0 0 30. 0.01 0.0 0.0 0 0 0 -# turn on thermostat -fix_modify AtC control thermal rescale 10 -# output -thermo 100 -variable xdof equal 3*count(ghost) -compute_modify thermo_temp extra/dof ${xdof} -thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2] -thermo_modify format 1 %6i format 2 %7.2g -# equilibrate MD field -#fix_modify AtC output bar1d_lumped_initFE 1 text -timestep 5 -run 400 -#run 100 -# change thermostat to hoover -fix_modify AtC unfix temperature all -#fix_modify AtC thermal control flux interpolate -fix_modify AtC control thermal flux faceset obndy -fix_modify AtC control localized_lambda on -fix_modify AtC filter type exponential -fix_modify AtC filter scale 10000.0 -fix_modify AtC filter on -# add nodesets -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF -fix_modify AtC fix temperature lbc 80. -fix_modify AtC fix temperature rbc 80. -# initialize -thermo 10 -run 100 -# relax -fix_modify AtC unfix temperature all -# output -fix_modify AtC output bar1d_lumpedFE 100 text -# run with FE -reset_timestep 0 -thermo 100 -run 10000 diff --git a/examples/PACKAGES/atc/thermal/in.no_atoms b/examples/PACKAGES/atc/thermal/in.no_atoms deleted file mode 100644 index a72af18f725..00000000000 --- a/examples/PACKAGES/atc/thermal/in.no_atoms +++ /dev/null @@ -1,56 +0,0 @@ -# needs description -#AtC thermal Coupling -# -echo both - -units real -atom_style atomic -lattice fcc 5.405 origin 0.25 0.25 0.25 -region feRegion block -10 10 -1 1 -1 1 -boundary f p p -create_box 1 feRegion -mass 1 39.95 # need to keep this -atom_modify sort 0 1 -region dummyRegion block -100 -99 -1 1 -1 1 -group dummy region dummyRegion - -# ID group atc PhysicsType ParameterFile -fix AtC dummy atc thermal Ar_thermal.mat -timestep 5.0 - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 10 1 1 feRegion f p p - -# fix end temperatures and an internal source -fix_modify AtC initial temperature all 20.0 -fix_modify AtC source temperature all 0.0000000000632 -fix_modify AtC mesh create_nodeset lbc -10.1 -9.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 9.9 10.1 -INF INF -INF INF -fix_modify AtC fix temperature lbc 20. -fix_modify AtC fix temperature rbc 20. - -fix_modify AtC mesh create_elementset middle -4.1 4.1 -INF INF -INF INF -fix_modify AtC material middle Ar2 - -thermo_style custom step cpu f_AtC[1] f_AtC[2] -fix_modify AtC output no_atomsFE 1000 text binary -thermo 100 -run 10000 - - -fix_modify AtC remove_source temperature all -fix_modify AtC unfix temperature rbc - -fix_modify AtC fix temperature all 20. -run 1 -fix_modify AtC unfix temperature all -reset_timestep 0 - -# fix one end temperature and the a source at the other -fix_modify AtC fix temperature lbc 20. -fix_modify AtC mesh create_faceset rbcFace plane x 10.0 -fix_modify AtC fix_flux temperature rbcFace 0.000000001 - -fix_modify AtC output no_atoms_flux_FE 1000 text binary # NOTE not used -thermo 100 -run 10000 diff --git a/examples/PACKAGES/atc/thermal/no_atoms.screen b/examples/PACKAGES/atc/thermal/no_atoms.screen deleted file mode 100644 index 57921fd2e1d..00000000000 --- a/examples/PACKAGES/atc/thermal/no_atoms.screen +++ /dev/null @@ -1,351 +0,0 @@ -LAMMPS (30 Aug 2013) - -units real -atom_style atomic -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 -region feRegion block -10 10 -1 1 -1 1 -boundary f p p -create_box 1 feRegion -Created orthogonal box = (-54.05 -5.405 -5.405) to (54.05 5.405 5.405) - 4 by 1 by 1 MPI processor grid -mass 1 39.95 # need to keep this -atom_modify sort 0 1 -region dummyRegion block -100 -99 -1 1 -1 1 -group dummy region dummyRegion -0 atoms in group dummy - -# ID group atc PhysicsType ParameterFile -fix AtC dummy atc thermal Ar_thermal.mat -ATC: constructing thermal coupling with parameter file Ar_thermal.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 3 materials defined from Ar_thermal.mat -timestep 5.0 - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 10 1 1 feRegion f p p - ATC: created uniform mesh with 44 nodes, 11 unique nodes, and 10 elements - -# fix end temperatures and an internal source -fix_modify AtC initial temperature all 20.0 -fix_modify AtC source temperature all 0.0000000000632 -fix_modify AtC mesh create_nodeset lbc -10.1 -9.9 -INF INF -INF INF - ATC: created nodeset lbc with 1 nodes -fix_modify AtC mesh create_nodeset rbc 9.9 10.1 -INF INF -INF INF - ATC: created nodeset rbc with 1 nodes -fix_modify AtC fix temperature lbc 20. -fix_modify AtC fix temperature rbc 20. - -fix_modify AtC mesh create_elementset middle -4.1 4.1 -INF INF -INF INF - ATC: created elementset middle with 4 elements -fix_modify AtC material middle Ar2 - -thermo_style custom step cpu f_AtC[1] f_AtC[2] -fix_modify AtC output no_atomsFE 1000 text binary - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -thermo 100 -run 10000 -Setting up run ... - ATC: WARNING: material: [vacuum] cannot find heat_flux - ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 0.432198 Mbytes -Step CPU AtC[1] AtC[2] - 0 0 38.154369 20 - 100 0.071574926 38.998362 20.402191 - 200 0.14132404 39.827109 20.797116 - 300 0.211375 40.638112 21.183586 - 400 0.28134513 41.432837 21.562299 - 500 0.35163903 42.212497 21.933833 - 600 0.42165208 42.978107 22.298671 - 700 0.48984408 43.730523 22.657222 - 800 0.55781007 44.470481 23.009836 - 900 0.62593699 45.198615 23.356816 - 1000 0.69479895 45.915477 23.698425 - 1100 0.76323414 46.621553 24.034893 - 1200 0.83138013 47.317274 24.366427 - 1300 0.89951611 48.003024 24.69321 - 1400 0.96746898 48.679146 25.015404 - 1500 1.0355949 49.345952 25.333159 - 1600 1.103858 50.003724 25.64661 - 1700 1.172024 50.652719 25.955877 - 1800 1.240334 51.293174 26.261075 - 1900 1.3083351 51.925305 26.562306 - 2000 1.377243 52.549313 26.859667 - 2100 1.4457769 53.165384 27.153245 - 2200 1.513485 53.773691 27.443124 - 2300 1.5810471 54.374397 27.72938 - 2400 1.6489391 54.967653 28.012086 - 2500 1.7166669 55.553601 28.29131 - 2600 1.7844281 56.132378 28.567116 - 2700 1.8525031 56.70411 28.839565 - 2800 1.920527 57.268918 29.108715 - 2900 1.9884491 57.826919 29.37462 - 3000 2.056906 58.37822 29.637334 - 3100 2.1255391 58.922929 29.896906 - 3200 2.1936271 59.461146 30.153384 - 3300 2.261806 59.992968 30.406815 - 3400 2.330205 60.518488 30.657243 - 3500 2.3982592 61.037798 30.90471 - 3600 2.4663761 61.550983 31.14926 - 3700 2.534487 62.058128 31.390932 - 3800 2.6026261 62.559317 31.629765 - 3900 2.6708071 63.054627 31.865797 - 4000 2.7395911 63.544138 32.099064 - 4100 2.808085 64.027924 32.329605 - 4200 2.876581 64.50606 32.557452 - 4300 2.94473 64.978617 32.782641 - 4400 3.0129712 65.445666 33.005206 - 4500 3.0810931 65.907277 33.225178 - 4600 3.149297 66.363516 33.442591 - 4700 3.217499 66.814451 33.657477 - 4800 3.2857621 67.260145 33.869865 - 4900 3.354039 67.700665 34.079787 - 5000 3.4232521 68.136071 34.287272 - 5100 3.4918191 68.566425 34.492351 - 5200 3.5601261 68.99179 34.695051 - 5300 3.6282811 69.412224 34.895401 - 5400 3.696404 69.827786 35.09343 - 5500 3.7645571 70.238534 35.289165 - 5600 3.832932 70.644525 35.482634 - 5700 3.901087 71.045816 35.673862 - 5800 3.9690711 71.442462 35.862877 - 5900 4.037169 71.834517 36.049704 - 6000 4.1062601 72.222037 36.23437 - 6100 4.1745801 72.605073 36.4169 - 6200 4.242645 72.983679 36.597318 - 6300 4.3105299 73.357906 36.77565 - 6400 4.3783519 73.727806 36.951919 - 6500 4.4461842 74.093429 37.12615 - 6600 4.5140231 74.454825 37.298367 - 6700 4.5818961 74.812042 37.468594 - 6800 4.649792 75.165131 37.636852 - 6900 4.7177529 75.514139 37.803166 - 7000 4.7863381 75.859112 37.967557 - 7100 4.8755491 76.200099 38.130048 - 7200 5.089819 76.537145 38.290662 - 7300 5.2264071 76.870297 38.44942 - 7400 5.3846331 77.199598 38.606343 - 7500 5.482861 77.525095 38.761453 - 7600 5.5512559 77.84683 38.91477 - 7700 5.6197481 78.164848 39.066317 - 7800 5.6880691 78.479192 39.216112 - 7900 5.7560241 78.789904 39.364176 - 8000 5.8247449 79.097027 39.51053 - 8100 5.893259 79.400601 39.655193 - 8200 5.9616351 79.700668 39.798185 - 8300 6.029727 79.997268 39.939525 - 8400 6.098017 80.290442 40.079232 - 8500 6.166209 80.580229 40.217325 - 8600 6.234247 80.866668 40.353823 - 8700 6.302552 81.149798 40.488744 - 8800 6.37078 81.429658 40.622106 - 8900 6.4394131 81.706285 40.753928 - 9000 6.5086281 81.979716 40.884227 - 9100 6.577282 82.249989 41.013021 - 9200 6.6454921 82.517139 41.140327 - 9300 6.7137671 82.781204 41.266162 - 9400 6.782079 83.042218 41.390544 - 9500 6.8503711 83.300217 41.51349 - 9600 6.9185381 83.555236 41.635014 - 9700 6.9867961 83.807309 41.755136 - 9800 7.055136 84.056471 41.873869 - 9900 7.123524 84.302754 41.991231 - 10000 7.1924059 84.546192 42.107238 -Loop time of 7.19275 on 4 procs for 10000 steps with 0 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00611299 (0.0849883) -Outpt time (%) = 0.03843 (0.534289) -Other time (%) = 7.1482 (99.3807) - -Nlocal: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - - -fix_modify AtC remove_source temperature all -fix_modify AtC unfix temperature rbc - -fix_modify AtC fix temperature all 20. -run 1 -Setting up run ... - ATC: WARNING: material: [vacuum] cannot find heat_flux - ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 0.432198 Mbytes -Step CPU AtC[1] AtC[2] - 10000 0 84.546192 42.107238 - 10001 0.00076985359 38.154369 20 -Loop time of 0.00110155 on 4 procs for 1 steps with 0 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 7.15256e-07 (0.0649316) -Outpt time (%) = 0.000330746 (30.0254) -Other time (%) = 0.000770092 (69.9096) - -Nlocal: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -fix_modify AtC unfix temperature all -reset_timestep 0 - -# fix one end temperature and the a source at the other -fix_modify AtC fix temperature lbc 20. -fix_modify AtC mesh create_faceset rbcFace plane x 10.0 - ATC: created faceset rbcFace with 1 faces -fix_modify AtC fix_flux temperature rbcFace 0.000000001 - -fix_modify AtC output no_atoms_flux_FE 1000 text binary # NOTE not used - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -thermo 100 -run 10000 -Setting up run ... - ATC: WARNING: material: [vacuum] cannot find heat_flux - ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 0.432198 Mbytes -Step CPU AtC[1] AtC[2] - 0 0 38.154369 20 - 100 0.076555014 38.293317 20.125706 - 200 0.15312886 38.432963 20.241114 - 300 0.22958493 38.57261 20.348568 - 400 0.30599785 38.712256 20.45016 - 500 0.38263202 38.851902 20.547358 - 600 0.45887995 38.991549 20.641205 - 700 0.53491402 39.131195 20.732446 - 800 0.61095786 39.270841 20.821625 - 900 0.68677187 39.410488 20.90914 - 1000 0.76356101 39.550134 20.99529 - 1100 0.83993888 39.68978 21.080301 - 1200 0.91612101 39.829426 21.164346 - 1300 0.9921639 39.969071 21.247561 - 1400 1.0681589 40.108714 21.330051 - 1500 1.1443028 40.248357 21.411904 - 1600 1.2203939 40.387997 21.493188 - 1700 1.296289 40.527634 21.57396 - 1800 1.372262 40.667266 21.654269 - 1900 1.448087 40.806892 21.734154 - 2000 1.5245638 40.946511 21.813649 - 2100 1.5997019 41.08612 21.892782 - 2200 1.674933 41.225716 21.971578 - 2300 1.74998 41.365298 22.050059 - 2400 1.824966 41.504861 22.128243 - 2500 1.8999689 41.644403 22.206146 - 2600 1.9749758 41.78392 22.283782 - 2700 2.0499859 41.923408 22.361164 - 2800 2.1250739 42.062861 22.438302 - 2900 2.2002249 42.202276 22.515205 - 3000 2.2761948 42.341647 22.591883 - 3100 2.3518028 42.480969 22.668342 - 3200 2.4274728 42.620236 22.744588 - 3300 2.5031219 42.759443 22.820628 - 3400 2.5787249 42.898584 22.896465 - 3500 2.6548278 43.037652 22.972105 - 3600 2.7318728 43.176641 23.047551 - 3700 2.806936 43.315544 23.122806 - 3800 2.8817389 43.454355 23.197872 - 3900 2.956501 43.593068 23.272753 - 4000 3.0320208 43.731674 23.347449 - 4100 3.1083419 43.870169 23.421963 - 4200 3.1843019 44.008544 23.496296 - 4300 3.260201 44.146792 23.570449 - 4400 3.336061 44.284907 23.644422 - 4500 3.4113328 44.422882 23.718217 - 4600 3.4855959 44.56071 23.791833 - 4700 3.559768 44.698385 23.865272 - 4800 3.6345718 44.835898 23.938532 - 4900 3.7088449 44.973245 24.011614 - 5000 3.783715 45.110417 24.084519 - 5100 3.8586569 45.247409 24.157245 - 5200 3.9334989 45.384214 24.229793 - 5300 4.008328 45.520826 24.302161 - 5400 4.083256 45.657238 24.37435 - 5500 4.158231 45.793445 24.44636 - 5600 4.2330759 45.92944 24.518189 - 5700 4.3078279 46.065217 24.589837 - 5800 4.3823259 46.200772 24.661303 - 5900 4.456614 46.336097 24.732587 - 6000 4.531626 46.471189 24.803688 - 6100 4.6070759 46.60604 24.874606 - 6200 4.682158 46.740647 24.94534 - 6300 4.7572029 46.875004 25.015889 - 6400 4.8321478 47.009107 25.086252 - 6500 4.907202 47.14295 25.156429 - 6600 4.982512 47.276528 25.22642 - 6700 5.057462 47.409838 25.296223 - 6800 5.132514 47.542875 25.365838 - 6900 5.2074189 47.675634 25.435265 - 7000 5.2830179 47.808113 25.504502 - 7100 5.3574829 47.940306 25.57355 - 7200 5.4317138 48.072209 25.642407 - 7300 5.505924 48.20382 25.711073 - 7400 5.5796659 48.335135 25.779548 - 7500 5.6538038 48.46615 25.847831 - 7600 5.72785 48.596861 25.915922 - 7700 5.8017068 48.727267 25.98382 - 7800 5.8753419 48.857363 26.051525 - 7900 5.9490888 48.987147 26.119036 - 8000 6.0236459 49.116615 26.186353 - 8100 6.0989349 49.245766 26.253475 - 8200 6.1741898 49.374597 26.320403 - 8300 6.2491179 49.503104 26.387136 - 8400 6.3239679 49.631286 26.453674 - 8500 6.398454 49.759141 26.520016 - 8600 6.473027 49.886666 26.586162 - 8700 6.5473979 50.013859 26.652112 - 8800 6.6218309 50.140719 26.717866 - 8900 6.696429 50.267243 26.783423 - 9000 6.772208 50.393429 26.848784 - 9100 6.8467579 50.519276 26.913949 - 9200 6.9207659 50.644783 26.978916 - 9300 6.994838 50.769947 27.043687 - 9400 7.0686338 50.894768 27.10826 - 9500 7.1424768 51.019243 27.172637 - 9600 7.2164509 51.143372 27.236816 - 9700 7.2902298 51.267153 27.300799 - 9800 7.3642149 51.390586 27.364584 - 9900 7.4384868 51.513669 27.428173 - 10000 7.5135789 51.636401 27.491564 -Loop time of 7.51392 on 4 procs for 10000 steps with 0 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00633544 (0.0843161) -Outpt time (%) = 0.0327743 (0.436182) 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-0.00116259 -0.000554119 -1423 0.000216985 -0.000397352 0.000884447 -1424 -0.0014026 -0.00132805 0.000351574 -1425 -0.000726507 0.00138673 0.000469409 -1426 -0.000339822 0.00114356 -0.000286699 -1427 -0.000390301 0.000203338 -0.000320098 -1428 0.00060367 -0.000640514 0.000128339 -1429 -0.000319829 8.64815e-05 0.00151898 -1430 6.68562e-05 -0.00015668 0.000762876 -1431 1.63775e-05 -0.00109691 0.000729477 -1432 0.00101035 0.00120963 0.00117791 -1433 -0.000927115 0.000687172 0.000314439 -1434 -0.00054043 0.00044401 -0.000441669 -1435 0.00017903 0.00120925 0.000996897 -1436 0.000403062 -0.00134007 -2.66312e-05 -1437 0 0 0 -1438 0 0 0 -1439 0 0 0 -1440 0 0 0 diff --git a/examples/PACKAGES/atc/two_temperature/Ar_ttm.mat b/examples/PACKAGES/atc/two_temperature/Ar_ttm.mat deleted file mode 100644 index 9f80303cda2..00000000000 --- a/examples/PACKAGES/atc/two_temperature/Ar_ttm.mat +++ /dev/null @@ -1,35 +0,0 @@ -material Ar real -heat_capacity constant -capacity 0.000000063363 -end -electron_heat_capacity constant -capacity 0.000000063363 -end -heat_flux linear -conductivity 0.0000000030111 -end -electron_heat_flux linear -conductivity 0.0000000030111 -end -electron_phonon_exchange linear -coefficient 0.00000000001 -end -end - -material Null real -heat_capacity constant -capacity 1.0 -end -electron_heat_capacity constant -capacity 1.0 -end -heat_flux linear -conductivity 0.0 -end -electron_heat_flux linear -conductivity 0.0 -end -electron_phonon_exchange linear -coefficient 0.0 -end -end diff --git a/examples/PACKAGES/atc/two_temperature/Cu_ttm.mat b/examples/PACKAGES/atc/two_temperature/Cu_ttm.mat deleted file mode 100644 index fac8957bdad..00000000000 --- a/examples/PACKAGES/atc/two_temperature/Cu_ttm.mat +++ /dev/null @@ -1,17 +0,0 @@ -material Cu metal -heat_capacity constant -capacity 0.211977459280654 -end -heat_flux linear -conductivity 67.4479848 -end -electron_heat_flux linear -conductivity 441.362750535 -end -electron_heat_capacity constant -capacity 0.005817388689 -end -electron_phonon_exchange linear -coefficient 0.0156575679 -end -end diff --git a/examples/PACKAGES/atc/two_temperature/bar1d_ttm.screen b/examples/PACKAGES/atc/two_temperature/bar1d_ttm.screen deleted file mode 100644 index d0def983300..00000000000 --- a/examples/PACKAGES/atc/two_temperature/bar1d_ttm.screen +++ /dev/null @@ -1,447 +0,0 @@ -LAMMPS (30 Aug 2013) -Reading data file ... - orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215) - 4 by 1 by 1 MPI processor grid - 3456 atoms - 3456 velocities -Lattice spacing in x,y,z = 5.405 5.405 5.405 -2880 atoms in group internal -576 atoms in group ghost -ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 2 materials defined from Ar_ttm.mat - ATC: creating two_temperature extrinsic model - ATC: 2 materials defined from Ar_ttm.mat - ATC: created uniform mesh with 60 nodes, 15 unique nodes, and 14 elements - ATC: created faceset bndy with 2 faces - ATC: created nodeset lbc with 1 nodes - ATC: created nodeset rbc with 1 nodes - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -Setting up run ... -Memory usage per processor = 57.8906 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 16.671491 -6505.7593 0 -6334.0647 -1236.2423 - 10 16.651702 -6505.5537 0 -6334.0628 -1236.063 - 20 16.530147 -6504.2726 0 -6334.0336 -1232.9375 - 30 16.484722 -6503.7603 0 -6333.9891 -1231.0693 - 40 16.543921 -6504.3216 0 -6333.9407 -1231.4896 - 50 16.594956 -6504.742 0 -6333.8355 -1231.8563 - 60 16.569017 -6504.3692 0 -6333.7298 -1230.774 - 70 16.505606 -6503.6167 0 -6333.6304 -1229.192 - 80 16.499938 -6503.445 0 -6333.5172 -1229.1013 - 90 16.523216 -6503.6045 0 -6333.4369 -1229.6947 - 100 16.50815 -6503.3717 0 -6333.3592 -1229.2848 - 110 16.515727 -6503.3742 0 -6333.2837 -1229.1999 - 120 16.568227 -6503.8633 0 -6333.2321 -1230.0838 - 130 16.554875 -6503.6751 0 -6333.1814 -1229.6147 - 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-Neigh time (%) = 15.3881 (16.7897) -Comm time (%) = 5.02983 (5.48797) -Outpt time (%) = 0.0590596 (0.064439) -Other time (%) = 34.9031 (38.0822) - -Nlocal: 864 ave 864 max 864 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 6741 ave 7924 max 5558 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 272272 ave 288060 max 256050 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 544544 ave 574446 max 513814 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 2178178 -Ave neighs/atom = 630.26 -Neighbor list builds = 400 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/two_temperature/cutout.init b/examples/PACKAGES/atc/two_temperature/cutout.init deleted file mode 100644 index 4d9c89675ae..00000000000 --- a/examples/PACKAGES/atc/two_temperature/cutout.init +++ /dev/null @@ -1,2039 +0,0 @@ -LAMMPS data file from restart file: timestep = 0, procs = 1 - -1008 atoms - -1 atom types - --4.3240000000000002e+01 4.3240000000000002e+01 xlo xhi --3.2430000000000000e+01 3.2430000000000000e+01 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a/examples/PACKAGES/atc/two_temperature/cutout.screen b/examples/PACKAGES/atc/two_temperature/cutout.screen deleted file mode 100644 index 508fe6f8dd3..00000000000 --- a/examples/PACKAGES/atc/two_temperature/cutout.screen +++ /dev/null @@ -1,279 +0,0 @@ -LAMMPS (30 Aug 2013) -units metal -variable INF equal 1000 - -variable T equal 20 - -atom_style atomic - -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 -region FE block -8 8 -6 6 0 3 -region MD block -7 7 -6 0 0 3 -region FREE block -4 4 -6 0 0 3 - -boundary f f p - -# create atoms -#create_box 1 FE -#create_atoms 1 region MD -#group internal region FREE -#mass 1 39.95 -#read_data cutout.data -#pair_coeff * * .238 3.405 13.5 -#velocity internal create 40 87287 mom yes loop geom -#fix NVE internal nve -#thermo 100 -#dump CONFIG all atom 100 cutout.dump -##run 1000 -#unfix NVE -#write_restart cutout.rst - -pair_style lj/cut 13.5 -read_data cutout.init -Reading data file ... - orthogonal box = (-43.24 -32.43 0) to (43.24 32.43 16.215) - 2 by 2 by 1 MPI processor grid - 1008 atoms - 1008 velocities -group internal region FREE -576 atoms in group internal -group ghost subtract all internal -432 atoms in group ghost - -timestep 0.002 -thermo 20 - -# allow initial state to relax -fix NVT internal nvt temp $T $T 10 drag 0.2 -fix NVT internal nvt temp 20 $T 10 drag 0.2 -fix NVT internal nvt temp 20 20 10 drag 0.2 -fix RESCALE internal temp/rescale 25 $T $T 0.05 1.0 -fix RESCALE internal temp/rescale 25 20 $T 0.05 1.0 -fix RESCALE internal temp/rescale 25 20 20 0.05 1.0 -run 200 -Setting up run ... -Memory usage per processor = 2.20651 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 22.840119 -1789.5949 0 -1786.6219 -15765.333 - 20 13.566839 -1788.3853 0 -1786.6194 -15277.27 - 40 33.553913 -1791.7417 0 -1787.3741 -14707.846 - 60 19.256223 -1794.1032 0 -1791.5967 -14029.132 - 80 13.368297 -1796.2574 0 -1794.5173 -13523.457 - 100 11.42006 -1798.2698 0 -1796.7833 -13103.079 - 120 21.491111 -1799.819 0 -1797.0216 -12688.96 - 140 16.977999 -1801.1896 0 -1798.9797 -12265.345 - 160 13.938224 -1802.0525 0 -1800.2382 -11790.033 - 180 12.23396 -1802.7 0 -1801.1076 -11276.872 - 200 11.42006 -1803.1286 0 -1801.6421 -10730.804 -Loop time of 0.502293 on 4 procs for 200 steps with 1008 atoms - -Pair time (%) = 0.237447 (47.2725) -Neigh time (%) = 0 (0) -Comm time (%) = 0.253115 (50.3918) -Outpt time (%) = 0.000676036 (0.13459) -Other time (%) = 0.0110559 (2.20109) - -Nlocal: 252 ave 504 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 1368 ave 1656 max 1080 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 36492 ave 74116 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 145968 -Ave neighs/atom = 144.81 -Neighbor list builds = 0 -Dangerous builds = 0 -unfix RESCALE -run 800 -Setting up run ... -Memory usage per processor = 2.20651 Mbytes -Step Temp E_pair E_mol TotEng Press - 200 11.42006 -1803.1286 0 -1801.6421 -10730.804 - 220 12.634668 -1803.4525 0 -1801.8079 -10188.88 - 240 12.389545 -1803.5125 0 -1801.8998 -9656.8881 - 260 11.317877 -1803.4182 0 -1801.945 -9236.1616 - 280 9.7270274 -1803.2416 0 -1801.9754 -8947.2355 - 300 7.9370805 -1803.0419 0 -1802.0087 -8750.7074 - 320 6.4067491 -1802.861 0 -1802.027 -8623.9069 - 340 5.3573492 -1802.7311 0 -1802.0338 -8577.8953 - 360 4.9188235 -1802.6872 0 -1802.0469 -8637.0036 - 380 4.8156229 -1802.6667 0 -1802.0399 -8806.2763 - 400 5.0090105 -1802.6545 0 -1802.0025 -9077.449 - 420 5.6421616 -1802.6821 0 -1801.9477 -9435.9659 - 440 6.5180667 -1802.7415 0 -1801.8931 -9843.0718 - 460 7.8021978 -1802.8463 0 -1801.8307 -10243.525 - 480 9.1986451 -1802.9578 0 -1801.7604 -10581.685 - 500 10.560896 -1803.0497 0 -1801.675 -10833.653 - 520 11.604474 -1803.1302 0 -1801.6197 -11011.347 - 540 11.844791 -1803.1128 0 -1801.571 -11122.58 - 560 11.304866 -1803.0402 0 -1801.5687 -11161.742 - 580 9.8313387 -1802.8722 0 -1801.5925 -11124.258 - 600 7.7333706 -1802.6641 0 -1801.6575 -11030.299 - 620 5.3793592 -1802.408 0 -1801.7078 -10901.73 - 640 3.3272825 -1802.1725 0 -1801.7394 -10761.774 - 660 2.0314815 -1802.0222 0 -1801.7578 -10622.656 - 680 2.0077988 -1802.0353 0 -1801.7739 -10487.867 - 700 3.3843921 -1802.2247 0 -1801.7842 -10372.664 - 720 5.9780298 -1802.565 0 -1801.7869 -10302.637 - 740 9.0173322 -1802.9596 0 -1801.7858 -10280.842 - 760 11.766779 -1803.3181 0 -1801.7865 -10288.676 - 780 13.733393 -1803.5291 0 -1801.7415 -10302.17 - 800 14.164962 -1803.566 0 -1801.7222 -10302.618 - 820 12.863097 -1803.4368 0 -1801.7625 -10272.719 - 840 10.393884 -1803.1903 0 -1801.8374 -10192.543 - 860 7.4184997 -1802.8426 0 -1801.877 -10058.512 - 880 4.3613644 -1802.4882 0 -1801.9205 -9897.1119 - 900 2.2361845 -1802.2402 0 -1801.9491 -9736.3308 - 920 1.7719305 -1802.1979 0 -1801.9672 -9590.9833 - 940 2.9237629 -1802.3563 0 -1801.9757 -9472.0013 - 960 5.061993 -1802.6395 0 -1801.9806 -9381.0823 - 980 7.6242849 -1802.9731 0 -1801.9807 -9319.9173 - 1000 10.04544 -1803.2677 0 -1801.9601 -9298.5324 -Loop time of 2.04514 on 4 procs for 800 steps with 1008 atoms - -Pair time (%) = 0.971291 (47.4926) -Neigh time (%) = 0 (0) -Comm time (%) = 1.03072 (50.3986) -Outpt time (%) = 0.00227565 (0.111271) -Other time (%) = 0.0408522 (1.99752) - -Nlocal: 252 ave 504 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 1368 ave 1656 max 1080 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 37230.2 ave 75593 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 148921 -Ave neighs/atom = 147.739 -Neighbor list builds = 0 -Dangerous builds = 0 -unfix NVT - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat -ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: WARNING: material units real do not match lammps - ATC: WARNING: material units real do not match lammps - ATC: 2 materials defined from Ar_ttm.mat - ATC: creating two_temperature extrinsic model - ATC: WARNING: material units real do not match lammps - ATC: WARNING: material units real do not match lammps - ATC: 2 materials defined from Ar_ttm.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 8 6 1 FE f f p - ATC: created uniform mesh with 126 nodes, 63 unique nodes, and 48 elements - -fix_modify AtC mesh create_elementset wire -4 4 -INF 0 -INF INF - ATC: created elementset wire with 12 elements -fix_modify AtC mesh create_nodeset gap -4 4 -0 INF -INF INF - ATC: created nodeset gap with 20 nodes -fix_modify AtC mesh create_elementset gap -4 4 -0 INF -INF INF - ATC: created elementset gap with 12 elements -fix_modify AtC mesh delete_elements gap - -fix_modify AtC mesh create_faceset bndy box -4 4 -INF 0 -INF INF - ATC: created faceset bndy with 10 faces -fix_modify AtC control thermal flux faceset bndy - -# fix a temperature -fix_modify AtC initial temperature all 20.0 -fix_modify AtC initial electron_temperature all 30.0 -fix_modify AtC initial temperature gap 0.0 - -# relaxation -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] -fix_modify AtC output cutoutFE 10 text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -fix_modify AtC extrinsic electron_integration implicit - -# heating -fix_modify AtC mesh create_nodeset lbc -8 -8 -INF INF -INF INF - ATC: created nodeset lbc with 7 nodes -fix_modify AtC mesh create_nodeset rbc 8 8 -INF INF -INF INF - ATC: created nodeset rbc with 7 nodes -fix_modify AtC fix electron_temperature lbc 20. -fix_modify AtC fix electron_temperature rbc 20. -fix_modify AtC source electron_temperature wire 0.001 -run 200 -Setting up run ... -Memory usage per processor = 52.1308 Mbytes -Step CPU AtC[1] AtC[2] AtC[3] AtC[4] - 1000 0 7.5905384e-06 13.650794 1.7918648e-05 30 - 1020 0.33390522 8.0867497e-06 14.386397 0.00011143616 168.06236 - 1040 0.66419816 8.2236256e-06 14.569133 0.00020569969 308.34605 - 1060 0.99323916 7.9547417e-06 14.139358 0.00029996263 448.62886 - 1080 1.3224351 7.47106e-06 13.387177 0.00039422497 588.91078 - 1100 1.6522331 6.9291851e-06 12.597525 0.00048848671 729.19182 - 1120 1.9804182 6.4666101e-06 11.970788 0.00058274785 869.47196 - 1140 2.310976 6.1269287e-06 11.536337 0.0006770084 1009.7512 - 1160 2.6388621 5.9463401e-06 11.304155 0.00077126834 1150.0296 - 1180 2.9668522 5.7757317e-06 11.035914 0.0008655277 1290.307 - 1200 3.294523 5.6534832e-06 10.819941 0.00095978645 1430.5836 -Loop time of 3.29723 on 4 procs for 200 steps with 1008 atoms - -Pair time (%) = 0.376869 (11.4298) -Neigh time (%) = 0 (0) -Comm time (%) = 0.394623 (11.9683) -Outpt time (%) = 0.0362152 (1.09835) -Other time (%) = 2.48953 (75.5035) - -Nlocal: 252 ave 504 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 1368 ave 1656 max 1080 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 37569 ave 75414 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 75138 ave 150278 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 300552 -Ave neighs/atom = 298.167 -Neighbor list builds = 0 -Dangerous builds = 0 - -# relaxation -fix_modify AtC remove_source electron_temperature wire -run 200 -Setting up run ... -Memory usage per processor = 52.1308 Mbytes -Step CPU AtC[1] AtC[2] AtC[3] AtC[4] - 1200 0 5.6534832e-06 10.819941 0.00095978645 1430.5836 - 1220 0.33387113 5.6247016e-06 10.745001 0.0009597804 1430.5746 - 1240 0.66027904 5.6705058e-06 10.77004 0.00095977436 1430.5656 - 1260 0.98564315 5.9348763e-06 11.132668 0.00095976831 1430.5566 - 1280 1.311569 6.3878919e-06 11.792006 0.00095976227 1430.5477 - 1300 1.6400352 6.8588119e-06 12.489994 0.00095975623 1430.5387 - 1320 1.968184 7.3682728e-06 13.289603 0.00095975019 1430.5297 - 1340 2.2977772 7.8680354e-06 14.125224 0.00095974416 1430.5207 - 1360 2.624141 8.1759187e-06 14.694182 0.00095973813 1430.5117 - 1380 2.9510572 8.187909e-06 14.802618 0.0009597321 1430.5028 - 1400 3.2788641 7.7666161e-06 14.187723 0.00095972607 1430.4938 -Loop time of 3.28154 on 4 procs for 200 steps with 1008 atoms - -Pair time (%) = 0.373896 (11.3939) -Neigh time (%) = 0 (0) -Comm time (%) = 0.391092 (11.9179) -Outpt time (%) = 0.0359665 (1.09602) -Other time (%) = 2.48059 (75.5921) - -Nlocal: 252 ave 504 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 1368 ave 1656 max 1080 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 37178.8 ave 74546 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 74357.5 ave 148715 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 297430 -Ave neighs/atom = 295.069 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/two_temperature/gaussianIC_ttm.screen b/examples/PACKAGES/atc/two_temperature/gaussianIC_ttm.screen deleted file mode 100644 index 6f62c1a7a20..00000000000 --- a/examples/PACKAGES/atc/two_temperature/gaussianIC_ttm.screen +++ /dev/null @@ -1,169 +0,0 @@ -LAMMPS (30 Aug 2013) -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, -# where N = 4 for fcc, -# s = 3.405 A (Wagner) -# a = 5.25 A (Ashcroft & Mermin, p. 70) -# to create restart : -# write_restart temp.bin -# then : restart2data temp.bin temp.init -#if {restart} -boundary f p p -pair_style lj/cut 13.5 -read_data temp.init -Reading data file ... - orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215) - 4 by 1 by 1 MPI processor grid - 3456 atoms - 3456 velocities -#endif - -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 -region feRegion block -10 10 -3 3 -3 3 -region mdRegion block -12 12 -3 3 -3 3 -region mdInternal block -10 10 -3 3 -3 3 - - -# create atoms, NOTE commented out for restart -#if !{restart} -#boundary f p p -#create_box 1 mdRegion -#create_atoms 1 region mdRegion -#mass 1 39.95 -#pair_style lj/cut 13.5 -#pair_coeff 1 1 .238 3.405 13.5 -#velocity internal create 40 87287 mom yes loop geom -#endif - -# specify interal/ghost atoms -group internal region mdInternal -2880 atoms in group internal -# do not define ghosts if outside fe region -#group ghost subtract all internal - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat -ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 2 materials defined from Ar_ttm.mat - ATC: creating two_temperature extrinsic model - ATC: 2 materials defined from Ar_ttm.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 10 1 1 feRegion f p p - ATC: created uniform mesh with 44 nodes, 11 unique nodes, and 10 elements - -# fix a temperature -fix_modify AtC fix temperature all 20.0 -fix_modify AtC initial temperature all 20.0 -fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 -fix_modify AtC fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 - - -# turn on thermostat -fix_modify AtC extrinsic exchange off -fix_modify AtC control thermal rescale 10 - -# equilibrate MD field -timestep 5.0 -#timestep 0.1 -thermo 10 -#if !{restart} -#run 1000 -#endif - -# write restart file (for atoms) -#if !{restart} -#write_restart gaussianT0.dat -#endif - -#output -fix_modify AtC output gaussianIC_ttmFE 10 text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - - -# change thermostat -fix_modify AtC unfix temperature all -fix_modify AtC unfix electron_temperature all -fix_modify AtC control thermal flux -fix_modify AtC extrinsic exchange on -fix_modify AtC extrinsic electron_integration explicit 10 - -# run with FE -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -reset_timestep 0 -run 400 -Setting up run ... -Memory usage per processor = 57.2223 Mbytes -Step Temp PotEng AtC[2] AtC[4] - 0 16.671491 -6505.7593 20 21.852118 - 10 16.677473 -6505.5427 20.002889 21.837729 - 20 16.576343 -6504.1927 19.867968 21.822852 - 30 16.542988 -6503.5347 19.830499 21.807341 - 40 16.606289 -6503.9099 19.949187 21.792289 - 50 16.657212 -6504.1497 20.064794 21.778216 - 60 16.632306 -6503.6285 20.04415 21.764548 - 70 16.575792 -6502.7759 19.922657 21.750393 - 80 16.582942 -6502.5564 19.85354 21.735697 - 90 16.619478 -6502.6712 19.841821 21.721009 - 100 16.61417 -6502.3556 19.821932 21.706419 - 110 16.630014 -6502.2516 19.867656 21.692093 - 120 16.693128 -6502.6546 19.982069 21.678641 - 130 16.690728 -6502.3949 19.998086 21.665838 - 140 16.614054 -6501.3545 19.912572 21.652659 - 150 16.610384 -6501.0503 19.92245 21.63913 - 160 16.722801 -6501.9756 20.080186 21.626412 - 170 16.770605 -6502.2507 20.171452 21.614843 - 180 16.650901 -6500.7763 20.054669 21.603093 - 190 16.541463 -6499.3809 19.906639 21.590191 - 200 16.645253 -6500.2037 19.963942 21.577114 - 210 16.869564 -6502.3 20.16097 21.565481 - 220 16.964432 -6503.0598 20.255544 21.55519 - 230 16.911666 -6502.3323 20.237187 21.545107 - 240 16.817088 -6501.156 20.182306 21.534699 - 250 16.768753 -6500.4538 20.137553 21.523975 - 260 16.815333 -6500.7346 20.155564 21.51332 - 270 16.910106 -6501.5013 20.223111 21.503193 - 280 16.977575 -6502.0376 20.291942 21.49369 - 290 16.956748 -6501.627 20.290033 21.484478 - 300 16.835354 -6500.2122 20.163353 21.474677 - 310 16.719943 -6498.8256 20.003858 21.463706 - 320 16.691075 -6498.3204 19.931873 21.451971 - 330 16.761802 -6498.8518 20.011315 21.440557 - 340 16.869104 -6499.7468 20.168181 21.430357 - 350 16.984625 -6500.7698 20.339225 21.421572 - 360 17.123663 -6502.0535 20.526715 21.414273 - 370 17.19682 -6502.6982 20.622354 21.408133 - 380 17.078663 -6501.3555 20.478377 21.401648 - 390 16.828211 -6498.6205 20.179895 21.393129 - 400 16.644766 -6496.5243 19.968603 21.3825 -Loop time of 9.69796 on 4 procs for 400 steps with 3456 atoms - -Pair time (%) = 3.59732 (37.0936) -Neigh time (%) = 1.52819 (15.7578) -Comm time (%) = 0.470156 (4.84799) -Outpt time (%) = 0.0142953 (0.147405) -Other time (%) = 4.08799 (42.1531) - -Nlocal: 864 ave 864 max 864 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 6741 ave 7924 max 5558 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 272943 ave 288483 max 257454 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 545886 ave 575873 max 515774 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 2183544 -Ave neighs/atom = 631.812 -Neighbor list builds = 40 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/two_temperature/in.bar1d_ttm b/examples/PACKAGES/atc/two_temperature/in.bar1d_ttm deleted file mode 100644 index 78bb81d2636..00000000000 --- a/examples/PACKAGES/atc/two_temperature/in.bar1d_ttm +++ /dev/null @@ -1,86 +0,0 @@ -# in this example the electron temperature on the left is ramped up in time -# and held fixed on the right. the phonon temperature is free on the left -# and fixed and consistent with the electron temperature on the right. -# this mimics some simplified pumped system -# also a volume source is added to mimic Joule heating -#echo both -# units -units real -atom_style atomic -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, -# where N = 4 for fcc, -# s = 3.405 A (Wagner) -# a = 5.25 A (Ashcroft & Mermin, p. 70) -#if {restart} -boundary f p p -pair_style lj/cut 13.5 -read_data temp.init -#endif -lattice fcc 5.405 origin 0.25 0.25 0.25 -region feRegion block -14 14 -3 3 -3 3 -region mdRegion block -12 12 -3 3 -3 3 -region mdInternal block -10 10 -3 3 -3 3 -# NOTE: don't define ghosts if they are outside the feRegion -group internal region mdInternal -group ghost subtract all internal -# create atoms -#if !{restart} -#boundary f p p -#create_box 1 mdRegion -#create_atoms 1 region mdRegion -#mass 1 39.95 -#pair_style lj/cut 13.5 -#pair_coeff 1 1 .238 3.405 13.5 -#velocity internal create 40 87287 mom yes loop geom -#endif -# timestep & neighboring -timestep 5.0 -thermo 10 -neighbor 5. bin -neigh_modify every 10 delay 0 check no -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat -fix_modify AtC boundary ghost -# ID part keywords nx ny nz region -fix_modify AtC mesh create 14 1 1 feRegion f p p -# fix initial temperatures -#if !{restart} -#velocity internal create 40 87287 mom yes loop geom -#endif -fix_modify AtC initial temperature all 20 -fix_modify AtC fix temperature all 20 -fix_modify AtC initial electron_temperature all 20 -fix_modify AtC fix electron_temperature all 20 -# equilibrate MD field with rescale -fix_modify AtC extrinsic exchange off -fix_modify AtC control thermal rescale 10 -#if !{restart} -#run 1000 -#endif -# change thermostat -fix_modify AtC extrinsic exchange on -fix_modify AtC unfix temperature all -fix_modify AtC unfix electron_temperature all -# note does not handle "inf"s -#fix_modify AtC mesh create_faceset bndy -8 8 inf inf inf inf -fix_modify AtC mesh create_faceset bndy box -10 10 -10 10 -10 10 -fix_modify AtC control thermal flux faceset bndy -# .. this controls the time filtering .... -#fix_modify AtC filter scale 500.0 -# add nodesets & boundary temperature controls -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -# NOTE create_nodeset doesn't handle "inf" -fix_modify AtC mesh create_nodeset lbc -14.1 -13.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 13.9 14.1 -INF INF -INF INF -fix_modify AtC fix electron_temperature lbc 40. -fix_modify AtC fix electron_temperature rbc 20. -fix_modify AtC fix temperature rbc 20. -#fix_modify AtC source electron_temperature all 0.0015 -fix_modify AtC source electron_temperature all 9.50445e-11 -# output filename frequency [text output] -fix_modify AtC output bar1d_ttmFE 100 text -# run transient to steady state -thermo 10 -reset_timestep 0 -run 4000 diff --git a/examples/PACKAGES/atc/two_temperature/in.cutout b/examples/PACKAGES/atc/two_temperature/in.cutout deleted file mode 100644 index 935c2a77b25..00000000000 --- a/examples/PACKAGES/atc/two_temperature/in.cutout +++ /dev/null @@ -1,87 +0,0 @@ -# needs description -#AtC Two temperature Coupling -# DESCRIPTION: -# delete elements from the mesh -# heating and then relaxation - -echo both -units metal -variable INF equal 1000 - -variable T equal 20 - -atom_style atomic - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region FE block -8 8 -6 6 0 3 -region MD block -7 7 -6 0 0 3 -region FREE block -4 4 -6 0 0 3 - -boundary f f p - -# create atoms -#create_box 1 FE -#create_atoms 1 region MD -#group internal region FREE -#mass 1 39.95 -#read_data cutout.data -#pair_coeff * * .238 3.405 13.5 -#velocity internal create 40 87287 mom yes loop geom -#fix NVE internal nve -#thermo 100 -#dump CONFIG all atom 100 cutout.dump -##run 1000 -#unfix NVE -#write_restart cutout.rst - -pair_style lj/cut 13.5 -read_data cutout.init -group internal region FREE -group ghost subtract all internal - -timestep 0.002 -thermo 20 - -# allow initial state to relax -fix NVT internal nvt temp $T $T 10 drag 0.2 -fix RESCALE internal temp/rescale 25 $T $T 0.05 1.0 -run 200 -unfix RESCALE -run 800 -unfix NVT - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 8 6 1 FE f f p - -fix_modify AtC mesh create_elementset wire -4 4 -INF 0 -INF INF -fix_modify AtC mesh create_nodeset gap -4 4 -0 INF -INF INF -fix_modify AtC mesh create_elementset gap -4 4 -0 INF -INF INF -fix_modify AtC mesh delete_elements gap - -fix_modify AtC mesh create_faceset bndy box -4 4 -INF 0 -INF INF -fix_modify AtC control thermal flux faceset bndy - -# fix a temperature -fix_modify AtC initial temperature all 20.0 -fix_modify AtC initial electron_temperature all 30.0 -fix_modify AtC initial temperature gap 0.0 - -# relaxation -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] -fix_modify AtC output cutoutFE 10 text -fix_modify AtC extrinsic electron_integration implicit - -# heating -fix_modify AtC mesh create_nodeset lbc -8 -8 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 8 8 -INF INF -INF INF -fix_modify AtC fix electron_temperature lbc 20. -fix_modify AtC fix electron_temperature rbc 20. -fix_modify AtC source electron_temperature wire 0.001 -run 200 - -# relaxation -fix_modify AtC remove_source electron_temperature wire -run 200 diff --git a/examples/PACKAGES/atc/two_temperature/in.gaussianIC_ttm b/examples/PACKAGES/atc/two_temperature/in.gaussianIC_ttm deleted file mode 100644 index a781f24e2ea..00000000000 --- a/examples/PACKAGES/atc/two_temperature/in.gaussianIC_ttm +++ /dev/null @@ -1,94 +0,0 @@ -#AtC Two temperature Coupling -# DESCRIPTION: -# full overlap of MD and FE regions w/ free ends & lateral periodic bcs -# initial gaussian electron temperature profile and uniform phonon temperature -# results in fast exchange followed by slower diffusion and finally relaxation -# to equilibrium -# -echo both -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, -# where N = 4 for fcc, -# s = 3.405 A (Wagner) -# a = 5.25 A (Ashcroft & Mermin, p. 70) -# to create restart : -# write_restart temp.bin -# then : restart2data temp.bin temp.init -#if {restart} -boundary f p p -pair_style lj/cut 13.5 -read_data temp.init -#endif - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region feRegion block -10 10 -3 3 -3 3 -region mdRegion block -12 12 -3 3 -3 3 -region mdInternal block -10 10 -3 3 -3 3 - - -# create atoms, NOTE commented out for restart -#if !{restart} -#boundary f p p -#create_box 1 mdRegion -#create_atoms 1 region mdRegion -#mass 1 39.95 -#pair_style lj/cut 13.5 -#pair_coeff 1 1 .238 3.405 13.5 -#velocity internal create 40 87287 mom yes loop geom -#endif - -# specify interal/ghost atoms -group internal region mdInternal -# do not define ghosts if outside fe region -#group ghost subtract all internal - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 10 1 1 feRegion f p p - -# fix a temperature -fix_modify AtC fix temperature all 20.0 -fix_modify AtC initial temperature all 20.0 -fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 -fix_modify AtC fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 - - -# turn on thermostat -fix_modify AtC extrinsic exchange off -fix_modify AtC control thermal rescale 10 - -# equilibrate MD field -timestep 5.0 -#timestep 0.1 -thermo 10 -#if !{restart} -#run 1000 -#endif - -# write restart file (for atoms) -#if !{restart} -#write_restart gaussianT0.dat -#endif - -#output -fix_modify AtC output gaussianIC_ttmFE 10 text - -# change thermostat -fix_modify AtC unfix temperature all -fix_modify AtC unfix electron_temperature all -fix_modify AtC control thermal flux -fix_modify AtC extrinsic exchange on -fix_modify AtC extrinsic electron_integration explicit 10 - -# run with FE -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -reset_timestep 0 -run 400 diff --git a/examples/PACKAGES/atc/two_temperature/in.no_atoms b/examples/PACKAGES/atc/two_temperature/in.no_atoms deleted file mode 100644 index 3ca4f125b2e..00000000000 --- a/examples/PACKAGES/atc/two_temperature/in.no_atoms +++ /dev/null @@ -1,61 +0,0 @@ -# needs description -#AtC Two temperature Coupling -# DESCRIPTION: -# no atoms and FE regions with periodic boundary conditions. -# heating and then relaxation - -echo both -#units real -units metal - -atom_style atomic - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region simRegion block -14 14 -3 3 -3 3 -region feRegion block -12 12 -3 3 -3 3 - -# need to create atoms or lammps throws an error -region mdRegion block -12 12 -3 3 -3 3 -boundary f p p -create_box 1 mdRegion -mass 1 39.95 # need to keep this -atom_modify sort 0 1 -region dummyRegion block -100 -99 -1 1 -1 1 -group dummy region dummyRegion - -# ID group atc PhysicsType ParameterFile -fix AtC dummy atc two_temperature Cu_ttm.mat -timestep 0.002 -thermo 20 - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 feRegion f p p - -# fix a temperature -fix_modify AtC initial temperature all 20.0 -#fix_modify AtC initial electron_temperature all 30.0 -fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 - -# relaxation -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] -fix_modify AtC output no_atomsFE 10 text -#fix_modify AtC extrinsic electron_integration subcycle 100 -fix_modify AtC extrinsic electron_integration implicit -run 400 - -# heating -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF -fix_modify AtC fix electron_temperature lbc 20. -fix_modify AtC fix electron_temperature rbc 20. -#fix_modify AtC extrinsic exchange off -#fix_modify AtC fix temperature lbc 20. -#fix_modify AtC fix temperature rbc 20. -#fix_modify AtC extrinsic electron_integration lockstep -#fix_modify AtC source electron_temperature all 1000.0 -fix_modify AtC source electron_temperature all 0.521981 -run 400 - -# relaxation -fix_modify AtC remove_source electron_temperature all -run 400 diff --git a/examples/PACKAGES/atc/two_temperature/in.restart b/examples/PACKAGES/atc/two_temperature/in.restart deleted file mode 100644 index ebf924dafb3..00000000000 --- a/examples/PACKAGES/atc/two_temperature/in.restart +++ /dev/null @@ -1,117 +0,0 @@ -# in this example the electron temperature on the left is ramped up in time -# and held fixed on the right. the phonon temperature is free on the left -# and fixed and consistent with the electron temperature on the right. -# ATC restarting is used to eliminate the need to redo the equilibration phase. -# This benchmark tests restarting and the fractional step method with the TTM. -#echo both -# units -units real -atom_style atomic -variable restart equal 0 # NOTE add support for ifs when we update to new lammps -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, -# where N = 4 for fcc, -# s = 3.405 A (Wagner) -# a = 5.25 A (Ashcroft & Mermin, p. 70) -boundary f p p -pair_style lj/cut 13.5 -#if "${restart}" -#read_data atom_restart.data # NOTE reading in text atom data results in minor differences due to truncation -#else -read_data temp.init -#endif -lattice fcc 5.405 origin 0.25 0.25 0.25 -region feRegion block -14 14 -3 3 -3 3 -region mdRegion block -12 12 -3 3 -3 3 -region mdInternal block -10 10 -3 3 -3 3 -# NOTE: don't define ghosts if they are outside the feRegion -group internal region mdInternal -group ghost subtract all internal -# create atoms -#boundary f p p -#create_box 1 mdRegion -#create_atoms 1 region mdRegion -#mass 1 39.95 -#pair_style lj/cut 13.5 -#pair_coeff 1 1 .238 3.405 13.5 -#velocity internal create 40 87287 mom yes loop geom -# timestep & neighboring -timestep 5.0 -thermo 10 -neighbor 5. bin -neigh_modify every 10 delay 0 check no -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat -fix_modify AtC boundary ghost -# ID part keywords nx ny nz region -fix_modify AtC mesh create 14 1 1 feRegion f p p -fix_modify AtC time_integration fractional_step -fix_modify AtC internal_quadrature off -# fix initial temperatures -fix_modify AtC initial temperature all 20 -fix_modify AtC fix temperature all 20 -fix_modify AtC initial electron_temperature all 20 -fix_modify AtC fix electron_temperature all 20 -# equilibrate MD field with rescale -fix_modify AtC extrinsic exchange off -fix_modify AtC control thermal rescale 10 -thermo 100 -run 1000 - -# change thermostat -fix_modify AtC extrinsic exchange on -fix_modify AtC unfix temperature all -fix_modify AtC unfix electron_temperature all -fix_modify AtC mesh create_faceset bndy box -10 10 -10 10 -10 10 -fix_modify AtC control thermal flux faceset bndy -# add nodesets & boundary temperature controls -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -# NOTE create_nodeset doesn't handle "inf" -fix_modify AtC mesh create_nodeset lbc -14.1 -13.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 13.9 14.1 -INF INF -INF INF -fix_modify AtC fix electron_temperature lbc 40. -fix_modify AtC fix electron_temperature rbc 20. -fix_modify AtC fix temperature rbc 20. -fix_modify AtC source electron_temperature all 9.50445e-11 -# run transient -thermo 100 -reset_timestep 0 -run 2000 -write_restart atom_restart.bin -fix_modify AtC write_restart atc_restart.bin - -unfix AtC -fix AtC internal atc two_temperature Ar_ttm.mat -fix_modify AtC boundary ghost -# ID part keywords nx ny nz region -fix_modify AtC mesh create 14 1 1 feRegion f p p -fix_modify AtC time_integration fractional_step -fix_modify AtC internal_quadrature off -# fix initial temperatures -fix_modify AtC initial temperature all 20 -fix_modify AtC initial electron_temperature all 20 -# change thermostat -fix_modify AtC mesh create_faceset bndy box -10 10 -10 10 -10 10 -fix_modify AtC control thermal flux faceset bndy -# add nodesets & boundary temperature controls -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -# NOTE create_nodeset doesn't handle "inf" -fix_modify AtC mesh create_nodeset lbc -14.1 -13.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 13.9 14.1 -INF INF -INF INF -fix_modify AtC fix electron_temperature lbc 40. -fix_modify AtC fix electron_temperature rbc 20. -fix_modify AtC fix temperature rbc 20. -fix_modify AtC source electron_temperature all 9.50445e-11 -# read in reference positions -fix_modify AtC reset_atomic_reference_positions temp.init -fix_modify AtC consistent_fe_initialization on -# output filename frequency [text output] -fix_modify AtC output restartFE 100 text -# ATC restart command -fix_modify AtC read_restart atc_restart.bin - -# run to steady state -thermo 100 -reset_timestep 0 -fix_modify AtC reset_time -run 2000 diff --git a/examples/PACKAGES/atc/two_temperature/in.uniform_exchange b/examples/PACKAGES/atc/two_temperature/in.uniform_exchange deleted file mode 100644 index 6e78240f76b..00000000000 --- a/examples/PACKAGES/atc/two_temperature/in.uniform_exchange +++ /dev/null @@ -1,66 +0,0 @@ -#AtC Two temperature Coupling -# DESCRIPTION: -# full overlap of MD and FE regions with full periodic boundary conditions. -# initial electron and phonon temperatures are different and then allowed to -# relax. -# - -units real -atom_style atomic -boundary p p p - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, -# where N = 4 for fcc, -# s = 3.405 A (Wagner) -# a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.405 origin 0.25 0.25 0.25 - -pair_style lj/cut 13.5 - -read_data uniform_exchange.init - -region simRegion block -12 12 -3 3 -3 3 -region feRegion block -12 12 -3 3 -3 3 - -# create atoms -region mdRegion block -12 12 -3 3 -3 3 - -# specify interal/ghost atoms -region mdInternal block -12 12 -3 3 -3 3 -group internal region mdInternal - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 4 1 1 feRegion p p p - -# fix a temperature -fix_modify AtC fix temperature all 20.0 -fix_modify AtC fix electron_temperature all 30.0 - -timestep 5.0 - -# output -thermo_style custom step pe temp f_AtC[2] f_AtC[4] -thermo 10 - -# equilibrate MD field -fix_modify AtC control thermal rescale 13 -run 500 - -# relax -fix_modify AtC output uniform_exchangeFE 100 text -fix_modify AtC filter type exponential -fix_modify AtC filter scale 5.0e2 -fix_modify AtC filter on -fix_modify AtC unfix temperature all -fix_modify AtC unfix electron_temperature all -fix_modify AtC control thermal flux - -# run with FE -run 5000 diff --git a/examples/PACKAGES/atc/two_temperature/in.uniform_heating b/examples/PACKAGES/atc/two_temperature/in.uniform_heating deleted file mode 100644 index 81a649e8472..00000000000 --- a/examples/PACKAGES/atc/two_temperature/in.uniform_heating +++ /dev/null @@ -1,53 +0,0 @@ -# needs description -#AtC Thermal Coupling -echo both -units real -atom_style atomic -boundary f p p -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -pair_style lj/cut 13.5 -read_data uniform_heating.init -lattice fcc 5.405 origin 0.25 0.25 0.25 -region mdRegion block -8 8 -3 3 -3 3 -region mdInternal block -6 6 -3 3 -3 3 -group internal region mdInternal -neighbor 5. bin -neigh_modify every 10 delay 0 check no -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat -# ID part keywords nx ny nz region -fix_modify AtC mesh create 6 1 1 mdInternal f p p -fix_modify AtC internal_quadrature on -# fix a temperature -fix_modify AtC initial temperature all 20. -fix_modify AtC fix temperature all 20. -fix_modify AtC initial electron_temperature all 20. -fix_modify AtC fix electron_temperature all 20. -# turn on thermostat -fix_modify AtC control thermal rescale 10 -# output -thermo_style custom step cpu pe etotal temp f_AtC[1] f_AtC[2] -thermo 100 -log uniform_heating.log -# make thermo output the correct temperature by removing ghost dof -# variable xdof equal 3*count(ghost) -# compute_modify thermo_temp extra/dof ${xdof} -# equilibrate MD field -timestep 5 -run 400 -# change thermostat -fix_modify AtC output uniform_heatingFE 100 text -fix_modify AtC unfix temperature all -fix_modify AtC control thermal flux -# fix boundary -fix_modify AtC mesh create_nodeset lbc -6.1 -5.9 -INF INF -INF INF -fix_modify AtC fix temperature lbc 20. -fix_modify AtC mesh create_nodeset rbc 5.9 6.1 -INF INF -INF INF -fix_modify AtC fix temperature rbc 20. -# add source -#fix_modify AtC source temperature all 0.01 -fix_modify AtC source temperature all 6.3363e-10 -# run with FE -reset_timestep 0 -run 1000 diff --git a/examples/PACKAGES/atc/two_temperature/no_atoms.screen b/examples/PACKAGES/atc/two_temperature/no_atoms.screen deleted file mode 100644 index 70aa830aa90..00000000000 --- a/examples/PACKAGES/atc/two_temperature/no_atoms.screen +++ /dev/null @@ -1,203 +0,0 @@ -LAMMPS (30 Aug 2013) -#units real -units metal - -atom_style atomic - -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 -region simRegion block -14 14 -3 3 -3 3 -region feRegion block -12 12 -3 3 -3 3 - -# need to create atoms or lammps throws an error -region mdRegion block -12 12 -3 3 -3 3 -boundary f p p -create_box 1 mdRegion -Created orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215) - 4 by 1 by 1 MPI processor grid -mass 1 39.95 # need to keep this -atom_modify sort 0 1 -region dummyRegion block -100 -99 -1 1 -1 1 -group dummy region dummyRegion -0 atoms in group dummy - -# ID group atc PhysicsType ParameterFile -fix AtC dummy atc two_temperature Cu_ttm.mat -ATC: constructing two_temperature coupling with parameter file Cu_ttm.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 1 materials defined from Cu_ttm.mat - ATC: creating two_temperature extrinsic model - ATC: 1 materials defined from Cu_ttm.mat -timestep 0.002 -thermo 20 - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 feRegion f p p - ATC: created uniform mesh with 52 nodes, 13 unique nodes, and 12 elements - -# fix a temperature -fix_modify AtC initial temperature all 20.0 -#fix_modify AtC initial electron_temperature all 30.0 -fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 - -# relaxation -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] -fix_modify AtC output no_atomsFE 10 text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -#fix_modify AtC extrinsic electron_integration subcycle 100 -fix_modify AtC extrinsic electron_integration implicit -run 400 -Setting up run ... -Memory usage per processor = 0.432198 Mbytes -Step CPU AtC[1] AtC[2] AtC[3] AtC[4] - 0 0 59.94586 20 1.7847722 21.567177 - 20 0.10221195 59.95972 20.00454 1.770575 21.52456 - 40 0.198807 59.97247 20.008795 1.7578608 21.370605 - 60 0.29154301 59.983888 20.012606 1.7464745 21.232182 - 80 0.38095403 59.994113 20.016019 1.7362775 21.108216 - 100 0.46991491 60.00327 20.019076 1.7271457 20.997198 - 120 0.55882907 60.01147 20.021814 1.7189676 20.897776 - 140 0.64751601 60.018815 20.024266 1.7116438 20.808739 - 160 0.73612905 60.025391 20.026462 1.7050849 20.729002 - 180 0.82337594 60.031281 20.028429 1.6992111 20.657594 - 200 0.90954089 60.036556 20.030191 1.6939509 20.593644 - 220 0.99553084 60.04128 20.031768 1.6892401 20.536374 - 240 1.08147 60.045511 20.033181 1.6850213 20.485086 - 260 1.166857 60.049299 20.034447 1.6812432 20.439154 - 280 1.25155 60.052692 20.035581 1.6778597 20.398021 - 300 1.3365269 60.05573 20.036596 1.6748297 20.361184 - 320 1.4200161 60.058451 20.037506 1.6721161 20.328194 - 340 1.502708 60.060888 20.03832 1.6696859 20.298651 - 360 1.584657 60.063071 20.03905 1.6675096 20.272193 - 380 1.66856 60.065025 20.039703 1.6655606 20.248499 - 400 1.749352 60.066775 20.040289 1.6638152 20.227279 -Loop time of 1.75006 on 4 procs for 400 steps with 0 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000321686 (0.0183815) -Outpt time (%) = 0.0182076 (1.0404) -Other time (%) = 1.73153 (98.9412) - -Nlocal: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - -# heating -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF - ATC: created nodeset lbc with 1 nodes -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF - ATC: created nodeset rbc with 1 nodes -fix_modify AtC fix electron_temperature lbc 20. -fix_modify AtC fix electron_temperature rbc 20. -#fix_modify AtC extrinsic exchange off -#fix_modify AtC fix temperature lbc 20. -#fix_modify AtC fix temperature rbc 20. -#fix_modify AtC extrinsic electron_integration lockstep -#fix_modify AtC source electron_temperature all 1000.0 -fix_modify AtC source electron_temperature all 0.521981 -run 400 -Setting up run ... -Memory usage per processor = 0.432198 Mbytes -Step CPU AtC[1] AtC[2] AtC[3] AtC[4] - 400 0 60.066775 20.040289 1.6638152 20.227279 - 420 0.095464945 60.074057 20.042563 1.7526734 21.206964 - 440 0.19152403 60.08642 20.046435 1.7697616 21.398727 - 460 0.28779101 60.099602 20.050578 1.7726213 21.43082 - 480 0.3835609 60.112889 20.054768 1.7731138 21.436346 - 500 0.47901011 60.126162 20.058968 1.7732124 21.437452 - 520 0.57428908 60.139402 20.063168 1.7732452 21.437821 - 540 0.66970706 60.152606 20.067367 1.773267 21.438066 - 560 0.76507902 60.165773 20.071564 1.7732869 21.438289 - 580 0.86034012 60.178904 20.075757 1.7733063 21.438507 - 600 0.95567799 60.191997 20.079946 1.7733256 21.438723 - 620 1.05073 60.205055 20.084131 1.7733447 21.438937 - 640 1.1457591 60.218075 20.08831 1.7733637 21.43915 - 660 1.2408929 60.23106 20.092484 1.7733825 21.439362 - 680 1.3361621 60.244008 20.096653 1.7734013 21.439572 - 700 1.4312041 60.256919 20.100815 1.7734199 21.439781 - 720 1.5261421 60.269795 20.10497 1.7734384 21.439989 - 740 1.621491 60.282635 20.109119 1.7734568 21.440195 - 760 1.7164299 60.295439 20.11326 1.7734751 21.4404 - 780 1.8109391 60.308207 20.117395 1.7734932 21.440604 - 800 1.9053011 60.320939 20.121522 1.7735113 21.440807 -Loop time of 1.906 on 4 procs for 400 steps with 0 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000302434 (0.0158675) -Outpt time (%) = 0.0180404 (0.946505) -Other time (%) = 1.88765 (99.0376) - -Nlocal: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Neighbor list builds = 0 -Dangerous builds = 0 - -# relaxation -fix_modify AtC remove_source electron_temperature all -run 400 -Setting up run ... -Memory usage per processor = 0.432198 Mbytes -Step CPU AtC[1] AtC[2] AtC[3] AtC[4] - 800 0 60.320939 20.121522 1.7735113 21.440807 - 820 0.096750975 60.326208 20.123317 1.6666305 20.24139 - 840 0.19421101 60.326191 20.123452 1.6491438 20.045155 - 860 0.29054499 60.325301 20.123302 1.6462322 20.012481 - 880 0.38666987 60.324267 20.123096 1.6457454 20.007018 - 900 0.48296905 60.323212 20.122873 1.6456621 20.006083 - 920 0.57928109 60.322156 20.122641 1.6456459 20.005902 - 940 0.67532802 60.321102 20.122402 1.645641 20.005846 - 960 0.77131391 60.320051 20.122158 1.645638 20.005813 - 980 0.86685491 60.319003 20.121908 1.6456354 20.005783 - 1000 0.96213293 60.317957 20.121654 1.6456328 20.005754 - 1020 1.0567429 60.316914 20.121396 1.6456303 20.005726 - 1040 1.1508939 60.315874 20.121135 1.6456279 20.005699 - 1060 1.2453821 60.314837 20.120871 1.6456255 20.005672 - 1080 1.339725 60.313803 20.120603 1.6456231 20.005645 - 1100 1.433979 60.312771 20.120334 1.6456208 20.005619 - 1120 1.5282619 60.311742 20.120061 1.6456185 20.005593 - 1140 1.6224539 60.310716 20.119787 1.6456162 20.005568 - 1160 1.761029 60.309693 20.119511 1.645614 20.005543 - 1180 1.858799 60.308673 20.119234 1.6456118 20.005519 - 1200 1.95327 60.307655 20.118954 1.6456097 20.005495 -Loop time of 1.95399 on 4 procs for 400 steps with 0 atoms - -Pair time (%) = 0 (0) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000297368 (0.0152185) -Outpt time (%) = 0.0181158 (0.927121) -Other time (%) = 1.93557 (99.0577) - -Nlocal: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 0 -Neighbor list builds = 0 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/two_temperature/restart.screen b/examples/PACKAGES/atc/two_temperature/restart.screen deleted file mode 100644 index ab5ce48b108..00000000000 --- a/examples/PACKAGES/atc/two_temperature/restart.screen +++ /dev/null @@ -1,160 +0,0 @@ -LAMMPS (30 Aug 2013) -Reading data file ... - orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215) - 4 by 1 by 1 MPI processor grid - 3456 atoms - 3456 velocities -Lattice spacing in x,y,z = 5.405 5.405 5.405 -2880 atoms in group internal -576 atoms in group ghost -ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 2 materials defined from Ar_ttm.mat - ATC: creating two_temperature extrinsic model - ATC: 2 materials defined from Ar_ttm.mat - ATC: created uniform mesh with 60 nodes, 15 unique nodes, and 14 elements -Setting up run ... -Memory usage per processor = 55.2173 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 16.671491 -6505.7593 0 -6334.0647 -1236.2423 - 100 16.671491 -6501.3833 0 -6329.6886 -1223.1536 - 200 16.671491 -6500.6894 0 -6328.9948 -1219.3362 - 300 16.671491 -6503.1069 0 -6331.4122 -1227.3602 - 400 16.671491 -6500.6574 0 -6328.9628 -1220.86 - 500 16.671491 -6502.4882 0 -6330.7935 -1225.3148 - 600 16.671491 -6505.0003 0 -6333.3057 -1232.9704 - 700 16.671491 -6501.3022 0 -6329.6075 -1221.089 - 800 16.671491 -6503.8814 0 -6332.1868 -1228.9533 - 900 16.671491 -6505.846 0 -6334.1514 -1235.4657 - 1000 16.671491 -6504.4261 0 -6332.7314 -1231.2716 -Loop time of 19.7594 on 4 procs for 1000 steps with 3456 atoms - -Pair time (%) = 8.87045 (44.8924) -Neigh time (%) = 3.79509 (19.2065) -Comm time (%) = 1.14559 (5.79771) -Outpt time (%) = 0.000865936 (0.00438241) -Other time (%) = 5.94736 (30.099) - -Nlocal: 864 ave 864 max 864 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 6741 ave 7924 max 5558 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 273177 ave 289116 max 257307 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 546354 ave 576160 max 516664 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 2185418 -Ave neighs/atom = 632.355 -Neighbor list builds = 100 -Dangerous builds = 0 - ATC: created faceset bndy with 2 faces - ATC: created nodeset lbc with 1 nodes - ATC: created nodeset rbc with 1 nodes -Setting up run ... -Memory usage per processor = 60.2008 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 16.671491 -6504.4261 0 -6332.7314 -1231.2716 - 100 16.530548 -6502.2979 0 -6332.0547 -1225.9982 - 200 16.768382 -6503.3792 0 -6330.6867 -1227.3237 - 300 16.645261 -6500.2867 0 -6328.8622 -1218.8568 - 400 16.895022 -6499.7419 0 -6325.7451 -1218.3147 - 500 17.025324 -6497.5028 0 -6322.1641 -1209.3964 - 600 17.357415 -6496.5551 0 -6317.7963 -1206.7087 - 700 17.318832 -6491.6971 0 -6313.3357 -1193.3844 - 800 17.899936 -6492.264 0 -6307.9179 -1191.1732 - 900 18.450923 -6492.0033 0 -6301.9828 -1190.2234 - 1000 18.293629 -6484.9144 0 -6296.5138 -1169.3319 - 1100 18.566253 -6481.8954 0 -6290.6872 -1161.7547 - 1200 18.884588 -6479.22 0 -6284.7334 -1152.6827 - 1300 19.428205 -6477.9973 0 -6277.9121 -1147.8183 - 1400 19.653142 -6473.9811 0 -6271.5793 -1136.5497 - 1500 19.9352 -6470.4382 0 -6265.1316 -1122.9541 - 1600 20.587115 -6470.6124 0 -6258.5919 -1122.3456 - 1700 20.433936 -6462.792 0 -6252.349 -1100.3298 - 1800 21.314998 -6465.4549 0 -6245.9382 -1104.9574 - 1900 21.353208 -6458.9075 0 -6238.9973 -1085.5335 - 2000 21.394021 -6453.327 0 -6232.9964 -1069.954 -Loop time of 46.953 on 4 procs for 2000 steps with 3456 atoms - -Pair time (%) = 18.3041 (38.9839) -Neigh time (%) = 7.82752 (16.671) -Comm time (%) = 2.70777 (5.76698) -Outpt time (%) = 0.00189728 (0.0040408) -Other time (%) = 18.1117 (38.5741) - -Nlocal: 864 ave 864 max 864 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 6741 ave 7924 max 5558 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 272686 ave 287488 max 257348 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 545372 ave 575305 max 514897 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 2181486 -Ave neighs/atom = 631.217 -Neighbor list builds = 200 -Dangerous builds = 0 -System init for write_restart ... -ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 2 materials defined from Ar_ttm.mat - ATC: creating two_temperature extrinsic model - ATC: 2 materials defined from Ar_ttm.mat - ATC: created uniform mesh with 60 nodes, 15 unique nodes, and 14 elements - ATC: created faceset bndy with 2 faces - ATC: created nodeset lbc with 1 nodes - ATC: created nodeset rbc with 1 nodes - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -Setting up run ... - ATC: P0, found 3456 atoms in reference file - ATC: P0, read 3456 reference positions -Memory usage per processor = 60.2008 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 21.394021 -6453.327 0 -6232.9964 -1069.954 - 100 21.611528 -6449.5788 0 -6227.0081 -1058.3224 - 200 21.976031 -6447.3787 0 -6221.0542 -1050.4447 - 300 22.453535 -6446.5516 0 -6215.3094 -1047.2794 - 400 23.061538 -6447.4669 0 -6209.9631 -1048.3359 - 500 23.0435 -6441.8867 0 -6204.5687 -1031.0775 - 600 23.434674 -6439.8253 0 -6198.4787 -1023.8681 - 700 23.661242 -6436.051 0 -6192.371 -1012.9536 - 800 23.855535 -6432.3914 0 -6186.7104 -1002.6094 - 900 24.57972 -6434.1846 0 -6181.0454 -1005.6096 - 1000 24.591901 -6427.6437 0 -6174.3791 -986.79755 - 1100 24.564542 -6420.9496 0 -6167.9668 -967.60512 - 1200 25.124526 -6420.7193 0 -6161.9694 -965.13516 - 1300 25.451194 -6418.1572 0 -6156.043 -957.51898 - 1400 25.392119 -6411.6404 0 -6150.1346 -940.17651 - 1500 25.941448 -6411.8573 0 -6144.6941 -937.00901 - 1600 26.068719 -6407.9609 0 -6139.4871 -925.02968 - 1700 26.556302 -6407.3907 0 -6133.8954 -921.78016 - 1800 27.343301 -6410.2665 0 -6128.6661 -928.15556 - 1900 27.586019 -6407.6536 0 -6123.5535 -917.44798 - 2000 27.450662 -6401.9839 0 -6119.2778 -903.28749 -Loop time of 46.8731 on 4 procs for 2000 steps with 3456 atoms - -Pair time (%) = 18.273 (38.984) -Neigh time (%) = 7.83951 (16.725) -Comm time (%) = 2.87021 (6.12336) -Outpt time (%) = 0.0091598 (0.0195417) -Other time (%) = 17.8812 (38.1481) - -Nlocal: 864 ave 864 max 864 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 6741 ave 7924 max 5558 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 272377 ave 288250 max 256633 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 544754 ave 574451 max 514186 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 2179016 -Ave neighs/atom = 630.502 -Neighbor list builds = 200 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/two_temperature/temp.init b/examples/PACKAGES/atc/two_temperature/temp.init deleted file mode 100644 index 45eec7c9673..00000000000 --- a/examples/PACKAGES/atc/two_temperature/temp.init +++ /dev/null @@ -1,6935 +0,0 @@ -LAMMPS data file from restart file: timestep = 1000, procs = 1 - -3456 atoms - -1 atom types - --64.86 64.86 xlo xhi --16.215 16.215 ylo yhi --16.215 16.215 zlo zhi - -Masses - -1 39.95 - -Pair Coeffs - -1 0.238 3.405 - -Atoms - -1 1 -63.50875 -14.86375 -14.86375 0 0 0 -2 1 -60.80625 -12.16125 -14.86375 0 0 0 -3 1 -60.80625 -14.86375 -12.16125 0 0 0 -4 1 -63.50875 -12.16125 -12.16125 0 0 0 -5 1 -58.10375 -14.86375 -14.86375 0 0 0 -6 1 -55.40125 -12.16125 -14.86375 0 0 0 -7 1 -55.40125 -14.86375 -12.16125 0 0 0 -8 1 -58.10375 -12.16125 -12.16125 0 0 0 -9 1 -52.6882431683 -15.0292653969 -14.7711101576 0 0 0 -10 1 -49.9859690738 -12.2194498013 -15.066569253 0 0 0 -11 1 -49.9058690551 -14.8616600117 -12.225677753 0 0 0 -12 1 -52.7982268173 -12.2365163158 -12.3645268929 0 0 0 -13 1 -47.2789541291 -14.8350100098 -14.8793942736 0 0 0 -14 1 -44.6161936991 -12.2584517831 -15.1730980713 0 0 0 -15 1 -44.7566429615 -14.7064765091 -12.2408008559 0 0 0 -16 1 -47.436748302 -12.1928693727 -12.3161348556 0 0 0 -17 1 -41.9941398421 -14.9055716027 -14.8019423823 0 0 0 -18 1 -39.552902088 -11.9696227637 -14.882687326 0 0 0 -19 1 -39.2963451816 -14.7809978795 -12.0679138476 0 0 0 -20 1 -42.1075911365 -12.3614167156 -11.9824983107 0 0 0 -21 1 -36.6599909481 -14.6859201893 -14.9229927117 0 0 0 -22 1 -33.8548039224 -12.4439159769 -14.9776806264 0 0 0 -23 1 -33.9818236349 -15.0024566739 -12.0774927125 0 0 0 -24 1 -36.6776916297 -12.2919900539 -11.9714480675 0 0 0 -25 1 -31.176047451 -14.9579853413 -14.9411383004 0 0 0 -26 1 -28.3279983628 -12.224182297 -15.1018513778 0 0 0 -27 1 -28.3709052996 -14.8500854137 -12.3553247994 0 0 0 -28 1 -31.3016422878 -12.3980239187 -12.1929255382 0 0 0 -29 1 -25.6390397761 -14.9941940637 -15.0811539273 0 0 0 -30 1 -23.1221810152 -12.1162707805 -14.995512818 0 0 0 -31 1 -23.0516135261 -14.9313023779 -12.2215833531 0 0 0 -32 1 -25.5633374974 -12.0824738284 -12.2428110047 0 0 0 -33 1 -20.2477636679 -14.8135045948 -15.1878559553 0 0 0 -34 1 -17.428471 -12.1677669269 -15.0511210833 0 0 0 -35 1 -17.4724383098 -14.9562465835 -12.4008012653 0 0 0 -36 1 -20.2613586415 -12.1444568697 -12.5541704265 0 0 0 -37 1 -14.849713087 -15.0276330368 -15.0152979285 0 0 0 -38 1 -11.9998892944 -12.297984413 -15.1773718883 0 0 0 -39 1 -12.092274515 -14.9332495513 -12.4313549179 0 0 0 -40 1 -14.9475468327 -12.4149838871 -12.3273421642 0 0 0 -41 1 -9.5498900617 -14.9528990896 -14.8550217233 0 0 0 -42 1 -6.90713087905 -12.0715363437 -15.0758851025 0 0 0 -43 1 -6.94146528284 -14.8797779019 -12.3547569533 0 0 0 -44 1 -9.58377282472 -12.2556196002 -12.1730747738 0 0 0 -45 1 -4.14133195741 -14.7325008801 -15.1129528486 0 0 0 -46 1 -1.28082069762 -12.3303633554 -14.9041421352 0 0 0 -47 1 -1.4551916541 -14.7815629449 -12.0288433203 0 0 0 -48 1 -4.14421092669 -11.9574375857 -12.4614036795 0 0 0 -49 1 1.33497202193 -14.9806266648 -15.0123181012 0 0 0 -50 1 4.13148259067 -12.2865627528 -14.9314453953 0 0 0 -51 1 4.01159182414 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0.000506022483888 0.000694921883355 -0.000254798503783 -3448 -0.000880961285023 -0.000383786122081 0.000569352948223 -3449 -0.000385592747011 -0.00016129613946 -0.000638323829162 -3450 -0.000774841528695 -0.000173592221427 0.00139068248066 -3451 -5.27397571169e-05 0.000594454314676 -0.000327427292381 -3452 -0.00143972352603 -0.000484253690761 0.000496724159625 -3453 -0.000944354988016 -0.00026176370814 -0.00071095261776 -3454 -0.0013336037697 -0.000274059790107 0.00131805369206 -3455 -0.0013842678082 -0.00121773902928 0.00128453177298 -3456 0.000390706846122 0.000865511388513 -0.00105327519825 diff --git a/examples/PACKAGES/atc/two_temperature/uniform_exchange.screen b/examples/PACKAGES/atc/two_temperature/uniform_exchange.screen deleted file mode 100644 index be23e5540b2..00000000000 --- a/examples/PACKAGES/atc/two_temperature/uniform_exchange.screen +++ /dev/null @@ -1,618 +0,0 @@ -LAMMPS (30 Aug 2013) -Lattice spacing in x,y,z = 5.405 5.405 5.405 -Reading data file ... - orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215) - 4 by 1 by 1 MPI processor grid - 3456 atoms - 3456 velocities -3456 atoms in group internal -ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 2 materials defined from Ar_ttm.mat - ATC: creating two_temperature extrinsic model - ATC: 2 materials defined from Ar_ttm.mat - ATC: created uniform mesh with 20 nodes, 4 unique nodes, and 4 elements -Setting up run ... -Memory usage per processor = 55.3317 Mbytes -Step PotEng Temp AtC[2] AtC[4] - 0 -6783.1469 40 20 30 - 10 -6735.22 35.347373 20 30 - 20 -6638.0676 13.590854 20 30 - 30 -6546.9613 16.073857 20 30 - 40 -6490.431 19.681958 20 30 - 50 -6479.6344 18.576331 20 30 - 60 -6478.1607 19.820313 20 30 - 70 -6466.4024 19.347063 20 30 - 80 -6460.4965 20.043544 20 30 - 90 -6475.7847 21.525054 20 30 - 100 -6506.4571 22.734929 20 30 - 110 -6537.5028 21.72233 20 30 - 120 -6560.5557 20.545507 20 30 - 130 -6574.1125 20.005789 20 30 - 140 -6580.4816 20.638888 20 30 - 150 -6583.1325 20.170952 20 30 - 160 -6585.5219 20.117764 20 30 - 170 -6590.0974 20.060397 20 30 - 180 -6596.3875 20.679965 20 30 - 190 -6600.9942 20.347234 20 30 - 200 -6601.4311 19.975895 20 30 - 210 -6598.8067 19.945866 20 30 - 220 -6595.9852 19.679031 20 30 - 230 -6595.1077 19.944269 20 30 - 240 -6595.9943 20.070388 20 30 - 250 -6596.6556 20.011201 20 30 - 260 -6595.7678 20.005789 20 30 - 270 -6593.2664 19.759981 20 30 - 280 -6589.8904 19.770089 20 30 - 290 -6586.5561 19.876762 20 30 - 300 -6583.355 19.976674 20 30 - 310 -6580.8402 19.728887 20 30 - 320 -6579.781 19.931828 20 30 - 330 -6579.6954 20.004298 20 30 - 340 -6579.3344 19.991891 20 30 - 350 -6577.9943 19.863213 20 30 - 360 -6576.2366 19.850666 20 30 - 370 -6575.6064 19.992817 20 30 - 380 -6577.2176 20.076185 20 30 - 390 -6580.379 20.005789 20 30 - 400 -6584.1107 20.372789 20 30 - 410 -6587.9805 20.271504 20 30 - 420 -6590.8266 20.093685 20 30 - 430 -6591.9592 20.011482 20 30 - 440 -6592.611 20.077122 20 30 - 450 -6593.5045 20.07691 20 30 - 460 -6593.8748 20.010686 20 30 - 470 -6593.217 19.98456 20 30 - 480 -6591.7933 19.843386 20 30 - 490 -6589.9573 19.837677 20 30 - 500 -6587.2689 19.832888 20 30 -Loop time of 9.11658 on 4 procs for 500 steps with 3456 atoms - -Pair time (%) = 4.69684 (51.5197) -Neigh time (%) = 2.05383 (22.5285) -Comm time (%) = 0.219258 (2.40505) -Outpt time (%) = 0.00334954 (0.0367412) -Other time (%) = 2.14331 (23.51) - -Nlocal: 864 ave 864 max 864 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 7924 ave 7924 max 7924 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 287824 ave 289277 max 286558 min -Histogram: 1 1 0 0 0 0 0 1 0 1 -FullNghs: 575647 ave 575980 max 575238 min -Histogram: 1 0 0 1 0 0 0 0 1 1 - -Total # of neighbors = 2302588 -Ave neighs/atom = 666.258 -Neighbor list builds = 50 -Dangerous builds = 0 - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -Setting up run ... -Memory usage per processor = 57.6419 Mbytes -Step PotEng Temp AtC[2] AtC[4] - 500 -6587.2689 19.832888 20 30 - 510 -6583.6679 19.63388 19.99067 29.921403 - 520 -6580.4044 19.465899 19.964127 29.843272 - 530 -6578.0632 19.385556 19.929008 29.765503 - 540 -6576.7688 19.408521 19.894578 29.688066 - 550 -6577.5441 19.634385 19.875757 29.611022 - 560 -6580.0311 20.033796 19.890374 29.53457 - 570 -6582.692 20.453288 19.943612 29.459004 - 580 -6584.4988 20.792548 20.027892 29.384591 - 590 -6584.8106 20.986315 20.129173 29.311509 - 600 -6583.0642 20.973002 20.22873 29.239803 - 610 -6579.3187 20.764597 20.306625 29.16936 - 620 -6575.2098 20.510314 20.35374 29.099949 - 630 -6571.8246 20.325665 20.375584 29.031339 - 640 -6569.5494 20.242631 20.383183 28.96337 - 650 -6568.5339 20.279067 20.388292 28.895976 - 660 -6569.1807 20.481136 20.404722 28.82919 - 670 -6571.8804 20.888192 20.449466 28.763169 - 680 -6575.8853 21.427509 20.536803 28.698198 - 690 -6578.9633 21.878187 20.664173 28.634605 - 700 -6578.9118 22.022487 20.807267 28.572603 - 710 -6575.3783 21.818746 20.931312 28.51215 - 720 -6570.6353 21.492478 21.01549 28.452979 - 730 -6567.3963 21.301194 21.066664 28.39478 - 740 -6566.2643 21.309502 21.105617 28.337373 - 750 -6566.5396 21.457095 21.149722 28.280738 - 760 -6567.3538 21.656065 21.206898 28.224948 - 770 -6568.3366 21.872174 21.278393 28.170108 - 780 -6569.7079 22.12702 21.365289 28.116326 - 790 -6571.8911 22.460621 21.472163 28.063731 - 800 -6573.915 22.778466 21.601239 28.012488 - 810 -6573.25 22.833553 21.736319 27.962706 - 820 -6568.3888 22.472517 21.841823 27.914274 - 830 -6561.7616 21.926654 21.890086 27.866811 - 840 -6557.7119 21.62264 21.892222 27.81988 - 850 -6557.6645 21.705712 21.886316 27.773274 - 860 -6559.1067 21.93811 21.89967 27.727064 - 870 -6558.3139 21.958481 21.924594 27.681388 - 880 -6555.286 21.75308 21.935246 27.636218 - 890 -6553.5069 21.670604 21.929199 27.591405 - 900 -6554.6754 21.87395 21.931289 27.546912 - 910 -6557.3535 22.227867 21.961833 27.502902 - 920 -6559.804 22.562978 22.023052 27.459614 - 930 -6561.1035 22.790271 22.104812 27.417244 - 940 -6561.0754 22.886975 22.193563 27.375888 - 950 -6559.6583 22.843875 22.275637 27.335535 - 960 -6557.4925 22.726412 22.340854 27.296074 - 970 -6556.6435 22.73524 22.393663 27.257372 - 980 -6558.3713 22.994522 22.455738 27.219413 - 990 -6560.8396 23.32597 22.542517 27.182345 - 1000 -6561.3932 23.466887 22.643975 27.146328 - 1010 -6558.92 23.310436 22.733471 27.111357 - 1020 -6554.7313 22.978867 22.788548 27.077224 - 1030 -6551.9728 22.778202 22.811405 27.043641 - 1040 -6552.7121 22.918293 22.830752 27.010464 - 1050 -6555.4108 23.255183 22.874224 26.977793 - 1060 -6557.2332 23.507032 22.942583 26.945836 - 1070 -6557.3475 23.592787 23.019287 26.914715 - 1080 -6556.597 23.589642 23.091387 26.884426 - 1090 -6555.4951 23.5485 23.154448 26.854904 - 1100 -6553.7313 23.441062 23.204214 26.826055 - 1110 -6551.9517 23.328444 23.237874 26.797754 - 1120 -6551.0782 23.301201 23.26207 26.769892 - 1130 -6550.2773 23.281685 23.282808 26.742424 - 1140 -6549.0221 23.216408 23.297021 26.715309 - 1150 -6547.9388 23.165836 23.304078 26.688486 - 1160 -6547.5388 23.179809 23.308483 26.661913 - 1170 -6549.0771 23.386391 23.322795 26.635614 - 1180 -6552.9501 23.822462 23.368331 26.609757 - 1190 -6556.3527 24.216022 23.451529 26.584629 - 1200 -6556.0233 24.248397 23.546626 26.56043 - 1210 -6551.6739 23.885281 23.613811 26.53707 - 1220 -6546.3396 23.413344 23.631352 26.51421 - 1230 -6543.8694 23.21436 23.6148 26.491499 - 1240 -6545.2248 23.388954 23.60111 26.468824 - 1250 -6548.9978 23.804747 23.619657 26.446347 - 1260 -6552.0331 24.153533 23.675151 26.42436 - 1270 -6551.2447 24.13061 23.740189 26.403048 - 1280 -6546.9418 23.761463 23.77674 26.382311 - 1290 -6543.2503 23.442361 23.773669 26.361846 - 1300 -6544.0697 23.560895 23.762296 26.341452 - 1310 -6548.1889 24.004974 23.783494 26.321251 - 1320 -6550.8691 24.316798 23.840927 26.301545 - 1330 -6550.16 24.296092 23.904741 26.282495 - 1340 -6547.5804 24.091394 23.948994 26.264021 - 1350 -6545.5875 23.937077 23.970706 26.245937 - 1360 -6545.7935 23.992777 23.986104 26.228124 - 1370 -6547.9636 24.244838 24.016755 26.210627 - 1380 -6550.0271 24.487952 24.069589 26.193606 - 1390 -6550.748 24.602182 24.133807 26.177193 - 1400 -6549.5567 24.526749 24.193782 26.161407 - 1410 -6545.7348 24.189057 24.226461 26.146114 - 1420 -6541.8049 23.835114 24.220739 26.131029 - 1430 -6539.7085 23.656301 24.190819 26.115899 - 1440 -6539.9558 23.705239 24.158333 26.100628 - 1450 -6542.6224 23.996104 24.146799 26.085297 - 1460 -6546.255 24.38639 24.170746 26.070146 - 1470 -6548.5015 24.643848 24.224187 26.055442 - 1480 -6547.7415 24.610745 24.281882 26.04131 - 1490 -6545.2911 24.406157 24.319952 26.027667 - 1500 -6544.0033 24.311017 24.33879 26.014338 - 1510 -6545.1817 24.454182 24.359724 26.001255 - 1520 -6546.9716 24.656691 24.397463 25.988511 - 1530 -6547.337 24.722104 24.444177 25.976212 - 1540 -6546.4396 24.665666 24.485712 25.964361 - 1550 -6544.6031 24.515493 24.513107 25.952873 - 1560 -6542.0417 24.28654 24.519007 25.941602 - 1570 -6539.924 24.098546 24.503746 25.93037 - 1580 -6539.2427 24.051084 24.479094 25.919055 - 1590 -6540.47 24.188562 24.461792 25.907656 - 1600 -6543.5268 24.510003 24.469289 25.896308 - 1610 -6546.3182 24.810248 24.508235 25.885248 - 1620 -6544.9543 24.707466 24.552878 25.874633 - 1630 -6539.6863 24.21364 24.560345 25.864314 - 1640 -6535.4885 23.822158 24.521524 25.853923 - 1650 -6535.6525 23.850914 24.471295 25.84323 - 1660 -6537.9999 24.099212 24.442786 25.83231 - 1670 -6540.151 24.332666 24.440284 25.821366 - 1680 -6542.4466 24.5848 24.460451 25.810587 - 1690 -6544.8542 24.849339 24.503996 25.800154 - 1700 -6546.292 25.021301 24.564184 25.790224 - 1710 -6546.4347 25.065676 24.628133 25.780869 - 1720 -6545.9648 25.0447 24.685966 25.772068 - 1730 -6545.5871 25.030592 24.73665 25.763758 - 1740 -6544.4505 24.941939 24.77843 25.755877 - 1750 -6541.6712 24.688734 24.79902 25.748305 - 1760 -6539.0289 24.443447 24.7918 25.74083 - 1770 -6539.3176 24.483551 24.775654 25.733299 - 1780 -6542.0848 24.765192 24.779816 25.725774 - 1790 -6543.1928 24.886648 24.805159 25.718447 - 1800 -6540.1609 24.605258 24.818216 25.711348 - 1810 -6535.7937 24.18687 24.792665 25.704246 - 1820 -6534.2421 24.039417 24.741879 25.696869 - 1830 -6536.6369 24.282841 24.703222 25.689179 - 1840 -6539.9801 24.624828 24.700101 25.681396 - 1850 -6540.2477 24.668842 24.715536 25.673753 - 1860 -6538.3668 24.504142 24.720045 25.666255 - 1870 -6537.6209 24.445694 24.712456 25.65879 - 1880 -6538.6438 24.561108 24.709858 25.651336 - 1890 -6539.466 24.660386 24.719505 25.643975 - 1900 -6538.9182 24.624177 24.730114 25.636761 - 1910 -6538.628 24.614153 24.735921 25.629663 - 1920 -6540.1221 24.775355 24.749034 25.622688 - 1930 -6542.452 25.023855 24.78218 25.615953 - 1940 -6543.3433 25.134239 24.830292 25.609607 - 1950 -6541.5193 24.976984 24.869936 25.603669 - 1960 -6539.1628 24.760978 24.885117 25.597985 - 1970 -6539.2823 24.783511 24.889791 25.592402 - 1980 -6540.7963 24.942945 24.905989 25.586942 - 1990 -6540.3741 24.914612 24.927471 25.581689 - 2000 -6538.1889 24.712385 24.933358 25.576588 - 2010 -6536.9679 24.602662 24.922546 25.571493 - 2020 -6537.5036 24.661499 24.912017 25.566344 - 2030 -6538.3282 24.752622 24.910662 25.561191 - 2040 -6539.0384 24.830602 24.917314 25.556104 - 2050 -6539.3726 24.877447 24.92958 25.551136 - 2060 -6538.5177 24.805175 24.939349 25.546301 - 2070 -6536.9777 24.663063 24.936466 25.541529 - 2080 -6536.0953 24.583461 24.923169 25.536721 - 2090 -6535.7139 24.554377 24.906814 25.531831 - 2100 -6535.4232 24.532482 24.889551 25.526846 - 2110 -6535.7906 24.576113 24.874652 25.52177 - 2120 -6537.4405 24.750455 24.871846 25.516662 - 2130 -6540.6254 25.071775 24.893787 25.51167 - 2140 -6543.8757 25.408103 24.946696 25.507027 - 2150 -6544.8455 25.519156 25.016043 25.502922 - 2160 -6542.465 25.303874 25.07216 25.499358 - 2170 -6538.0696 24.88173 25.089735 25.496107 - 2180 -6534.4995 24.537123 25.067709 25.492839 - 2190 -6533.6382 24.451522 25.028139 25.48933 - 2200 -6535.3208 24.61732 24.998296 25.485564 - 2210 -6537.6097 24.846565 24.99231 25.481694 - 2220 -6538.0545 24.899869 25.000682 25.477883 - 2230 -6536.3515 24.74022 25.00117 25.474147 - 2240 -6534.7208 24.587265 24.984641 25.470368 - 2250 -6535.237 24.647544 24.965847 25.466464 - 2260 -6537.1641 24.843314 24.96326 25.462507 - 2270 -6538.6558 24.998814 24.978116 25.45864 - 2280 -6539.5707 25.09882 25.003003 25.454967 - 2290 -6540.1337 25.165771 25.033386 25.451545 - 2300 -6539.6374 25.128311 25.06263 25.448391 - 2310 -6537.488 24.929214 25.076593 25.445435 - 2320 -6535.5588 24.74455 25.069274 25.442517 - 2330 -6535.6453 24.756558 25.054734 25.439519 - 2340 -6537.6865 24.962281 25.053928 25.436478 - 2350 -6539.5064 25.147713 25.073602 25.433547 - 2360 -6538.9785 25.104766 25.097982 25.43083 - 2370 -6535.9938 24.819539 25.10214 25.428252 - 2380 -6533.2945 24.560338 25.077546 25.425598 - 2390 -6533.587 24.593173 25.045104 25.422718 - 2400 -6536.8933 24.921556 25.035318 25.419686 - 2410 -6541.0746 25.338335 25.064543 25.416767 - 2420 -6542.5816 25.499515 25.119582 25.414232 - 2430 -6540.063 25.264981 25.162836 25.412124 - 2440 -6536.9576 24.968217 25.172898 25.410228 - 2450 -6536.951 24.969343 25.168211 25.408342 - 2460 -6539.4419 25.214923 25.179043 25.406486 - 2470 -6541.1807 25.392519 25.210842 25.404828 - 2480 -6540.4123 25.32466 25.243707 25.403453 - 2490 -6538.0804 25.101895 25.257566 25.402274 - 2500 -6535.6554 24.86715 25.247508 25.401108 - 2510 -6534.4717 24.745229 25.221069 25.399792 - 2520 -6535.4275 24.836527 25.196548 25.398274 - 2530 -6538.0484 25.091529 25.192681 25.396655 - 2540 -6539.9593 25.283762 25.212446 25.395127 - 2550 -6538.2499 25.119891 25.23125 25.393786 - 2560 -6533.5145 24.658365 25.214545 25.392466 - 2570 -6530.2956 24.339781 25.159637 25.390847 - 2580 -6531.6565 24.468596 25.102612 25.38877 - 2590 -6536.4187 24.93345 25.083292 25.386406 - 2600 -6540.3305 25.323648 25.109487 25.384115 - 2610 -6539.7078 25.278655 25.14862 25.382134 - 2620 -6535.3812 24.864241 25.15787 25.380367 - 2630 -6531.6571 24.503499 25.126242 25.378503 - 2640 -6532.1378 24.548058 25.083351 25.376328 - 2650 -6536.513 24.978715 25.07096 25.373943 - 2660 -6541.0671 25.432836 25.105063 25.371683 - 2670 -6542.5346 25.593369 25.164579 25.369841 - 2680 -6541.3054 25.487925 25.21836 25.368472 - 2690 -6539.0338 25.274681 25.250359 25.367447 - 2700 -6536.9319 25.0701 25.258694 25.366576 - 2710 -6536.337 25.014183 25.253661 25.36571 - 2720 -6537.5684 25.134736 25.25396 25.364822 - 2730 -6538.7522 25.254802 25.267149 25.364002 - 2740 -6538.738 25.257132 25.284427 25.363317 - 2750 -6538.1195 25.200203 25.296109 25.362752 - 2760 -6538.4498 25.232578 25.305124 25.362266 - 2770 -6539.4183 25.327907 25.320942 25.36188 - 2780 -6539.5018 25.338484 25.340332 25.361643 - 2790 -6539.179 25.307552 25.355837 25.361546 - 2800 -6538.7423 25.263216 25.36689 25.361552 - 2810 -6536.8563 25.077085 25.366095 25.361603 - 2820 -6533.8446 24.780919 25.340443 25.361545 - 2830 -6532.5021 24.643626 25.295434 25.36119 - 2840 -6533.9932 24.78317 25.25683 25.360494 - 2850 -6536.148 24.990659 25.241027 25.359597 - 2860 -6536.449 25.019863 25.237977 25.358651 - 2870 -6535.2997 24.910209 25.22919 25.357671 - 2880 -6534.3565 24.818337 25.211284 25.356589 - 2890 -6533.5577 24.737242 25.187117 25.355346 - 2900 -6533.454 24.730052 25.160421 25.353908 - 2910 -6535.0653 24.887774 25.144195 25.352305 - 2920 -6537.6792 25.14913 25.150698 25.350682 - 2930 -6540.0654 25.391997 25.18162 25.349231 - 2940 -6540.3661 25.434011 25.223084 25.348094 - 2950 -6539.3637 25.343504 25.255387 25.34726 - 2960 -6539.8616 25.396876 25.28256 25.346653 - 2970 -6540.7425 25.489457 25.316563 25.346293 - 2980 -6539.5572 25.379368 25.346386 25.346198 - 2990 -6536.6805 25.103906 25.352834 25.346246 - 3000 -6534.4652 24.884147 25.333822 25.346228 - 3010 -6534.1671 24.849993 25.3055 25.346008 - 3020 -6534.8623 24.914858 25.283047 25.345587 - 3030 -6535.6612 24.993226 25.26938 25.34503 - 3040 -6537.6493 25.186591 25.269652 25.344424 - 3050 -6539.9926 25.420642 25.292463 25.343922 - 3060 -6539.7826 25.40483 25.323614 25.343656 - 3070 -6537.5109 25.184226 25.337515 25.343575 - 3080 -6535.6456 24.998435 25.329887 25.343505 - 3090 -6534.5985 24.892707 25.309812 25.343317 - 3100 -6534.1433 24.842633 25.284758 25.342946 - 3110 -6533.9749 24.823895 25.259178 25.342378 - 3120 -6534.0254 24.82424 25.235123 25.341619 - 3130 -6535.3169 24.949858 25.218497 25.3407 - 3140 -6538.8237 25.296997 25.227751 25.339758 - 3150 -6541.5395 25.569609 25.268148 25.339038 - 3160 -6541.2883 25.553388 25.315141 25.338689 - 3170 -6539.7281 25.407029 25.347478 25.338656 - 3180 -6538.5967 25.297385 25.364213 25.338806 - 3190 -6537.7426 25.212902 25.371095 25.339041 - 3200 -6535.9467 25.035126 25.365116 25.339278 - 3210 -6533.3 24.773081 25.337727 25.339378 - 3220 -6530.6338 24.504814 25.287305 25.339161 - 3230 -6529.1331 24.349644 25.220879 25.338472 - 3240 -6530.1991 24.446531 25.158679 25.337267 - 3250 -6534.3024 24.844155 25.127479 25.335701 - 3260 -6539.5426 25.358508 25.145934 25.334112 - 3270 -6541.5921 25.569561 25.198132 25.332851 - 3280 -6539.6223 25.390844 25.243113 25.332003 - 3290 -6537.2113 25.163678 25.261615 25.3314 - 3300 -6536.1615 25.065081 25.263657 25.330866 - 3310 -6535.8385 25.034668 25.260387 25.330326 - 3320 -6535.6703 25.021271 25.255639 25.329756 - 3330 -6535.8094 25.033268 25.251101 25.329153 - 3340 -6536.2748 25.082315 25.250385 25.328534 - 3350 -6536.6 25.112789 25.253728 25.327932 - 3360 -6536.7488 25.130726 25.258572 25.327369 - 3370 -6537.3855 25.194718 25.2668 25.326861 - 3380 -6538.1563 25.270292 25.281642 25.326449 - 3390 -6538.3249 25.290402 25.299512 25.326175 - 3400 -6537.5034 25.213495 25.313082 25.32603 - 3410 -6535.2381 24.994259 25.310262 25.32593 - 3420 -6533.2319 24.794826 25.286114 25.325714 - 3430 -6533.3393 24.798836 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25.05354 25.339645 25.301057 - 5330 -6537.5649 25.272889 25.342371 25.301359 - 5340 -6537.8096 25.296808 25.356372 25.301742 - 5350 -6535.8768 25.106661 25.35918 25.302196 - 5360 -6533.9006 24.911221 25.341369 25.302578 - 5370 -6533.6914 24.885198 25.31523 25.302769 - 5380 -6535.164 25.024726 25.298244 25.302783 - 5390 -6536.8589 25.192828 25.299421 25.302741 - 5400 -6536.3929 25.145908 25.306382 25.30275 - 5410 -6534.017 24.912722 25.29671 25.302751 - 5420 -6532.4608 24.759447 25.268065 25.302588 - 5430 -6533.6554 24.873379 25.240968 25.302189 - 5440 -6537.273 25.22677 25.241143 25.301685 - 5450 -6540.5201 25.548408 25.275716 25.301341 - 5460 -6540.799 25.581769 25.32313 25.301347 - 5470 -6538.9726 25.411274 25.35642 25.301676 - 5480 -6538.0259 25.322264 25.372916 25.302183 - 5490 -6538.1544 25.3361 25.386454 25.302798 - 5500 -6536.8742 25.212636 25.393996 25.303497 -Loop time of 110.71 on 4 procs for 5000 steps with 3456 atoms - -Pair time (%) = 47.92 (43.2843) -Neigh time (%) = 21.1005 (19.0592) -Comm time (%) = 3.81435 (3.44536) -Outpt time (%) = 0.050462 (0.0455803) -Other time (%) = 37.8247 (34.1656) - -Nlocal: 864 ave 864 max 864 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 7924 ave 7924 max 7924 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 287658 ave 288864 max 286341 min -Histogram: 1 0 0 1 0 0 0 1 0 1 -FullNghs: 575316 ave 576116 max 574315 min -Histogram: 1 0 0 0 0 1 1 0 0 1 - -Total # of neighbors = 2301264 -Ave neighs/atom = 665.875 -Neighbor list builds = 500 -Dangerous builds = 0 diff --git a/examples/PACKAGES/atc/two_temperature/uniform_heating.init b/examples/PACKAGES/atc/two_temperature/uniform_heating.init deleted file mode 100644 index 2e58c104372..00000000000 --- a/examples/PACKAGES/atc/two_temperature/uniform_heating.init +++ /dev/null @@ -1,4631 +0,0 @@ -LAMMPS data file from restart file: timestep = 0, procs = 1 - -2304 atoms - -1 atom types - --43.24 43.24 xlo xhi --16.215 16.215 ylo yhi --16.215 16.215 zlo zhi - -Masses - -1 39.95 - 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-0.00122926594115 -2287 0.00060922050773 -7.40168244618e-05 -0.00126281326221 -2288 0.000612273734458 0.000611893308677 -0.000914530340662 -2289 -0.00036158975846 -0.00107052677203 -0.000677306136368 -2290 -0.000535543746565 -0.000851676978713 0.000551279059526 -2291 -0.000586246176865 0.00136828315562 0.000517731738463 -2292 0.000974483748411 5.7602542341e-05 -0.00101988811939 -2293 -0.000783705052535 -0.00107955838587 -0.000582625523484 -2294 0.000600017657909 0.000307055128425 -0.00123994310699 -2295 0.000549315227608 -0.000637339204638 -0.00127349042805 -2296 0.000552368454336 4.85709285002e-05 -0.000925207506505 -2297 0 0 0 -2298 0 0 0 -2299 0 0 0 -2300 0 0 0 -2301 0 0 0 -2302 0 0 0 -2303 0 0 0 -2304 0 0 0 diff --git a/examples/PACKAGES/atc/two_temperature/uniform_heating.screen b/examples/PACKAGES/atc/two_temperature/uniform_heating.screen deleted file mode 100644 index 2e0873ad6e8..00000000000 --- a/examples/PACKAGES/atc/two_temperature/uniform_heating.screen +++ /dev/null @@ -1,134 +0,0 @@ -LAMMPS (30 Aug 2013) -units real -atom_style atomic -boundary f p p -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -pair_style lj/cut 13.5 -read_data uniform_heating.init -Reading data file ... - orthogonal box = (-43.24 -16.215 -16.215) to (43.24 16.215 16.215) - 4 by 1 by 1 MPI processor grid - 2304 atoms - 2304 velocities -lattice fcc 5.405 origin 0.25 0.25 0.25 -Lattice spacing in x,y,z = 5.405 5.405 5.405 -region mdRegion block -8 8 -3 3 -3 3 -region mdInternal block -6 6 -3 3 -3 3 -group internal region mdInternal -1728 atoms in group internal -neighbor 5. bin -neigh_modify every 10 delay 0 check no -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat -ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat - ATC: version 2.0 - ATC: peratom PE compute created with ID: 3 - ATC: 2 materials defined from Ar_ttm.mat - ATC: creating two_temperature extrinsic model - ATC: 2 materials defined from Ar_ttm.mat -# ID part keywords nx ny nz region -fix_modify AtC mesh create 6 1 1 mdInternal f p p - ATC: created uniform mesh with 28 nodes, 7 unique nodes, and 6 elements -fix_modify AtC internal_quadrature on -# fix a temperature -fix_modify AtC initial temperature all 20. -fix_modify AtC fix temperature all 20. -fix_modify AtC initial electron_temperature all 20. -fix_modify AtC fix electron_temperature all 20. -# turn on thermostat -fix_modify AtC control thermal rescale 10 -# output -thermo_style custom step cpu pe etotal temp f_AtC[1] f_AtC[2] -thermo 100 -log uniform_heating.log -# make thermo output the correct temperature by removing ghost dof -# variable xdof equal 3*count(ghost) -# compute_modify thermo_temp extra ${xdof} -# equilibrate MD field -timestep 5 -run 400 -Setting up run ... -Memory usage per processor = 52.5067 Mbytes -Step CPU PotEng TotEng Temp AtC[1] AtC[2] - 0 0 -4406.6687 -4200.7544 29.995658 206.60693 20 - 100 1.3336291 -4258.7421 -4155.7253 15.006513 206.60693 20 - 200 2.6537662 -4317.7651 -4214.7483 15.006513 206.60693 20 - 300 3.973542 -4308.7092 -4205.6924 15.006513 206.60693 20 - 400 5.2899361 -4305.0489 -4202.0322 15.006513 206.60693 20 -Loop time of 5.29024 on 4 procs for 400 steps with 2304 atoms - -Pair time (%) = 2.34527 (44.332) -Neigh time (%) = 0.981052 (18.5445) -Comm time (%) = 0.452421 (8.55199) -Outpt time (%) = 0.00135154 (0.0255477) -Other time (%) = 1.51015 (28.5459) - -Nlocal: 576 ave 576 max 576 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 5677 ave 6860 max 4494 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 177099 ave 193893 max 161681 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -FullNghs: 354198 ave 384150 max 324339 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 1416792 -Ave neighs/atom = 614.927 -Neighbor list builds = 40 -Dangerous builds = 0 -# change thermostat -fix_modify AtC output uniform_heatingFE 100 text - ATC: Warning : text output can create _LARGE_ files - ATC: output custom names: - -fix_modify AtC unfix temperature all -fix_modify AtC control thermal flux -# fix boundary -fix_modify AtC mesh create_nodeset lbc -6.1 -5.9 -INF INF -INF INF - ATC: created nodeset lbc with 1 nodes -fix_modify AtC fix temperature lbc 20. -fix_modify AtC mesh create_nodeset rbc 5.9 6.1 -INF INF -INF INF - ATC: created nodeset rbc with 1 nodes -fix_modify AtC fix temperature rbc 20. -# add source -#fix_modify AtC source temperature all 0.01 -fix_modify AtC source temperature all 6.3363e-10 -# run with FE -reset_timestep 0 -run 1000 -Setting up run ... -Memory usage per processor = 54.7588 Mbytes -Step CPU PotEng TotEng Temp AtC[1] AtC[2] - 0 0 -4305.0489 -4202.0322 15.006513 206.60693 20 - 100 1.4804151 -4284.0298 -4161.843 17.799025 245.0222 23.187441 - 200 2.951216 -4271.7421 -4126.3033 21.186144 291.62707 27.054401 - 300 4.434792 -4252.1549 -4092.7431 23.221609 319.6337 29.378203 - 400 5.925374 -4243.1541 -4066.5034 25.732803 354.18694 32.245198 - 500 7.416786 -4220.6621 -4038.0194 26.605675 366.20291 33.242203 - 600 8.9195981 -4216.5541 -4017.5256 28.992598 399.04557 35.967267 - 700 10.477291 -4214.2511 -3996.8158 31.673922 435.9421 39.028693 - 800 12.002079 -4198.8979 -3978.4057 32.119215 442.05328 39.535758 - 900 13.536658 -4186.3755 -3963.2872 32.4974 447.23922 39.966052 - 1000 15.090436 -4182.9374 -3949.4046 34.018855 468.17471 41.703139 -Loop time of 15.0907 on 4 procs for 1000 steps with 2304 atoms - -Pair time (%) = 5.92125 (39.2377) -Neigh time (%) = 2.50863 (16.6237) -Comm time (%) = 1.35303 (8.96596) -Outpt time (%) = 0.00570291 (0.0377909) -Other time (%) = 5.3021 (35.1349) - -Nlocal: 576 ave 576 max 576 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 5677 ave 6860 max 4494 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 175875 ave 189472 max 162330 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 351750 ave 379061 max 324517 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 1407002 -Ave neighs/atom = 610.678 -Neighbor list builds = 100 -Dangerous builds = 0 diff --git a/examples/PACKAGES/awpmd/README b/examples/PACKAGES/awpmd/README deleted file mode 100644 index 9ddce2c6f50..00000000000 --- a/examples/PACKAGES/awpmd/README +++ /dev/null @@ -1 +0,0 @@ -These examples demonstrates the use of AWPMD for H atom and H2 molecule. diff --git a/examples/PACKAGES/awpmd/data.h_atom b/examples/PACKAGES/awpmd/data.h_atom deleted file mode 100644 index eda2da9b31e..00000000000 --- a/examples/PACKAGES/awpmd/data.h_atom +++ /dev/null @@ -1,18 +0,0 @@ -Created by AJB - -2 atoms -2 atom types - --0.529177 0.529177 xlo xhi --0.529177 0.529177 ylo yhi --0.529177 0.529177 zlo zhi - -Masses - -1 1.000794 # H nuclei mass -2 0.000544616997098749 # electron mass - -Atoms - -1 1 1.0 0 0.000000 0 1.0 0.0 0.0 0.0 0.0 # 0-tag 1-type 2-q 3-spin 4-eradius 5-etag 6-cs_re 7-cs_im 8-x 9-y 10-z -2 2 -1.0 1 0.861555 1 1.0 0.0 0.0 0.0 0.0 diff --git a/examples/PACKAGES/awpmd/data.h_molecule b/examples/PACKAGES/awpmd/data.h_molecule deleted file mode 100644 index f16454182d4..00000000000 --- a/examples/PACKAGES/awpmd/data.h_molecule +++ /dev/null @@ -1,25 +0,0 @@ -Created by AJB - -4 atoms -2 atom types - --0.529177 0.529177 xlo xhi --0.529177 0.529177 ylo yhi --0.529177 0.529177 zlo zhi - -Masses - -1 1.000794 # H nuclei mass -2 0.000544616997098749 # electron mass - - - -Atoms - -1 1 1.0 0 0.000000 0 1.0 0.0 -0.1322943 0.000000 0.000000 # 0-tag 1-type 2-q 3-spin 4-eradius 5-etag 6-cs_re 7-cs_im 8-x 9-y 10-z -2 2 -1.0 1 0.1 3 1.0 0.0 -0.1322943 0.000000 0.000000 -3 1 1.0 0 0.000000 0 1.0 0.0 0.1322943 0.000000 0.000000 -4 2 -1.0 -1 0.1 4 1.0 0.0 0.1322943 0.000000 0.000000 - - -5 2 -1.0 -1 0.1 4 1.0 0.0 0.264589 0.000000 0.000000 # additional WP for the second electron diff --git a/examples/PACKAGES/awpmd/in.h_atom b/examples/PACKAGES/awpmd/in.h_atom deleted file mode 100644 index 60b7a07da4a..00000000000 --- a/examples/PACKAGES/awpmd/in.h_atom +++ /dev/null @@ -1,39 +0,0 @@ -variable sname index h_atom - -units real -newton on -boundary p p p -processors 1 * * - - -atom_style wavepacket - -read_data data.${sname} - -#neighbor 2.0 nsq - -pair_style awpmd/cut -1. hartree ermscale 0.99 free flex_press -pair_coeff * * - - - -timestep 0.001 - -fix 1 all nve/awpmd - -comm_modify vel yes - -compute energies all pair awpmd/cut -variable eke equal c_energies[1] -variable epauli equal c_energies[2] -variable estatics equal c_energies[3] -variable errestrain equal c_energies[4] - -compute peratom all stress/atom NULL -compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] -variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) - -thermo 1 -thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press - -run 10 diff --git a/examples/PACKAGES/awpmd/in.h_molecule b/examples/PACKAGES/awpmd/in.h_molecule deleted file mode 100644 index 2f02aa70382..00000000000 --- a/examples/PACKAGES/awpmd/in.h_molecule +++ /dev/null @@ -1,39 +0,0 @@ -variable sname index h_molecule - -units real -newton on -boundary p p p -processors 1 * * - - -atom_style wavepacket - -read_data data.${sname} - -#neighbor 2.0 nsq - -pair_style awpmd/cut -1. hartree ermscale 0.99 free flex_press -pair_coeff * * - - - -timestep 0.001 - -fix 1 all nve/awpmd - -comm_modify vel yes - -compute energies all pair awpmd/cut -variable eke equal c_energies[1] -variable epauli equal c_energies[2] -variable estatics equal c_energies[3] -variable errestrain equal c_energies[4] - -compute peratom all stress/atom NULL -compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] -variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) - -thermo 1 -thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press - -run 10 diff --git a/examples/PACKAGES/awpmd/log.27Nov18.h_atom.g++.1 b/examples/PACKAGES/awpmd/log.27Nov18.h_atom.g++.1 deleted file mode 100644 index 2ee048f3c93..00000000000 --- a/examples/PACKAGES/awpmd/log.27Nov18.h_atom.g++.1 +++ /dev/null @@ -1,100 +0,0 @@ -LAMMPS (27 Nov 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -variable sname index h_atom - -units real -newton on -boundary p p p -processors 1 * * - - -atom_style wavepacket - -read_data data.${sname} -read_data data.h_atom - orthogonal box = (-0.529177 -0.529177 -0.529177) to (0.529177 0.529177 0.529177) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 2 atoms - -#neighbor 2.0 nsq - -pair_style awpmd/cut -1. hartree ermscale 0.99 free flex_press -pair_coeff * * - - - -timestep 0.001 - -fix 1 all nve/awpmd - -comm_modify vel yes - -compute energies all pair awpmd/cut -variable eke equal c_energies[1] -variable epauli equal c_energies[2] -variable estatics equal c_energies[3] -variable errestrain equal c_energies[4] - -compute peratom all stress/atom NULL -compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] -variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) - -thermo 1 -thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press - -run 10 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.52918 - ghost atom cutoff = 2.52918 - binsize = 1.26459, bins = 1 1 1 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair awpmd/cut, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard -WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:933) -Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes -Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press - 0 -266.3192 -266.3192 0 266.32732 0 -532.64652 0 0 156.59865 -0 - 1 -266.3192 -266.3192 0 266.32746 0 -532.64666 0 0 159.30733 -0 - 2 -266.3192 -266.3192 1.7273458e-17 266.32797 0 -532.64718 0 5.7948873e-15 169.14686 6.6606909e-13 - 3 -266.3192 -266.3192 4.6899813e-15 266.32927 0 -532.64847 0 1.5733915e-12 194.06892 1.8084691e-10 - 4 -266.3192 -266.3192 1.4824973e-13 266.33199 0 -532.6512 0 4.9734712e-11 246.65762 5.7165485e-09 - 5 -266.3192 -266.3192 1.9298888e-12 266.33712 0 -532.65632 0 6.4743771e-10 345.53056 7.441702e-08 - 6 -266.3192 -266.3192 1.5343223e-11 266.34601 0 -532.66521 0 5.1473332e-09 516.91949 5.9163869e-07 - 7 -266.3192 -266.3192 8.8661674e-11 266.36051 0 -532.6797 0 2.9744154e-08 796.4357 3.4188175e-06 - 8 -266.31919 -266.31919 4.0865149e-10 266.38304 0 -532.70223 0 1.3709411e-07 1231.0302 1.5757709e-05 - 9 -266.31918 -266.31918 1.5889509e-09 266.41674 0 -532.73592 0 5.3306012e-07 1881.1652 6.1270366e-05 - 10 -266.31916 -266.31916 5.4070747e-09 266.46554 0 -532.7847 0 1.8139615e-06 2823.2238 0.00020849822 -Loop time of 0.000725031 on 1 procs for 10 steps with 2 atoms - -Performance: 1.192 ns/day, 20.140 hours/ns, 13792.516 timesteps/s -99.4% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 42.55 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 16.61 -Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 38.67 -Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.85 -Other | | 9.537e-06 | | | 1.32 - -Nlocal: 2 ave 2 max 2 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 248 ave 248 max 248 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 225 ave 225 max 225 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 225 -Ave neighs/atom = 112.5 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/awpmd/log.27Nov18.h_atom.g++.4 b/examples/PACKAGES/awpmd/log.27Nov18.h_atom.g++.4 deleted file mode 100644 index 2ab2177279d..00000000000 --- a/examples/PACKAGES/awpmd/log.27Nov18.h_atom.g++.4 +++ /dev/null @@ -1,100 +0,0 @@ -LAMMPS (27 Nov 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -variable sname index h_atom - -units real -newton on -boundary p p p -processors 1 * * - - -atom_style wavepacket - -read_data data.${sname} -read_data data.h_atom - orthogonal box = (-0.529177 -0.529177 -0.529177) to (0.529177 0.529177 0.529177) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 2 atoms - -#neighbor 2.0 nsq - -pair_style awpmd/cut -1. hartree ermscale 0.99 free flex_press -pair_coeff * * - - - -timestep 0.001 - -fix 1 all nve/awpmd - -comm_modify vel yes - -compute energies all pair awpmd/cut -variable eke equal c_energies[1] -variable epauli equal c_energies[2] -variable estatics equal c_energies[3] -variable errestrain equal c_energies[4] - -compute peratom all stress/atom NULL -compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] -variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) - -thermo 1 -thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press - -run 10 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.52918 - ghost atom cutoff = 2.52918 - binsize = 1.26459, bins = 1 1 1 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair awpmd/cut, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard -WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:933) -Per MPI rank memory allocation (min/avg/max) = 5.391 | 5.391 | 5.391 Mbytes -Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press - 0 -266.3192 -266.3192 0 266.32732 0 -532.64652 0 0 156.59865 -0 - 1 -266.3192 -266.3192 0 266.32789 0 -532.64709 0 0 167.49891 -0 - 2 -266.3192 -266.3192 1.219316e-15 266.3314 0 -532.6506 0 4.0905525e-13 235.2267 4.7017146e-11 - 3 -266.3192 -266.3192 8.3179871e-14 266.34548 0 -532.66468 0 2.7905123e-11 506.68594 3.2074377e-09 - 4 -266.3192 -266.3192 4.4091748e-12 266.39036 0 -532.70955 0 1.4791868e-09 1372.0565 1.7001894e-07 - 5 -266.31916 -266.31916 9.8904198e-11 266.51357 0 -532.83273 0 3.3180309e-08 3748.6725 3.8137718e-06 - 6 -266.31893 -266.31893 1.3132578e-09 266.81733 0 -533.13626 0 4.4057077e-07 9611.8807 5.0639565e-05 - 7 -266.31762 -266.31762 1.2317167e-08 267.50719 0 -533.82481 0 4.1321544e-06 22950.26 0.00047495321 - 8 -266.31123 -266.31123 9.0048883e-08 268.97689 0 -535.28812 0 3.0209534e-05 51470.197 0.0034723086 - 9 -266.28324 -266.28324 5.4612621e-07 271.95757 0 -538.24082 0 0.00018321403 109735.25 0.02105877 - 10 -266.17113 -266.17114 2.8729529e-06 277.79384 0 -543.96498 0 0.00096381615 225424.02 0.11078182 -Loop time of 0.00176561 on 4 procs for 10 steps with 2 atoms - -Performance: 0.489 ns/day, 49.045 hours/ns, 5663.769 timesteps/s -87.0% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 6.3419e-05 | 0.00012642 | 0.00030923 | 0.0 | 7.16 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00073171 | 0.00086534 | 0.001025 | 0.0 | 49.01 -Output | 0.00063562 | 0.00075388 | 0.00094962 | 0.0 | 42.70 -Modify | 3.8147e-06 | 4.4703e-06 | 6.1989e-06 | 0.0 | 0.25 -Other | | 1.55e-05 | | | 0.88 - -Nlocal: 0.5 ave 2 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 -Nghost: 249.5 ave 250 max 248 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Neighs: 56.25 ave 225 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 225 -Ave neighs/atom = 112.5 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/awpmd/log.27Nov18.h_molecule.g++.1 b/examples/PACKAGES/awpmd/log.27Nov18.h_molecule.g++.1 deleted file mode 100644 index a4c201abf2b..00000000000 --- a/examples/PACKAGES/awpmd/log.27Nov18.h_molecule.g++.1 +++ /dev/null @@ -1,100 +0,0 @@ -LAMMPS (27 Nov 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -variable sname index h_molecule - -units real -newton on -boundary p p p -processors 1 * * - - -atom_style wavepacket - -read_data data.${sname} -read_data data.h_molecule - orthogonal box = (-0.529177 -0.529177 -0.529177) to (0.529177 0.529177 0.529177) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 4 atoms - -#neighbor 2.0 nsq - -pair_style awpmd/cut -1. hartree ermscale 0.99 free flex_press -pair_coeff * * - - - -timestep 0.001 - -fix 1 all nve/awpmd - -comm_modify vel yes - -compute energies all pair awpmd/cut -variable eke equal c_energies[1] -variable epauli equal c_energies[2] -variable estatics equal c_energies[3] -variable errestrain equal c_energies[4] - -compute peratom all stress/atom NULL -compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] -variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) - -thermo 1 -thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press - -run 10 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.52918 - ghost atom cutoff = 2.52918 - binsize = 1.26459, bins = 1 1 1 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair awpmd/cut, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard -WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:933) -Per MPI rank memory allocation (min/avg/max) = 5.142 | 5.142 | 5.142 Mbytes -Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press - 0 30358.159 30358.159 0 39537.73 -1.5916157e-12 -9179.5713 0 0 1.3475994e+09 -0 - 1 30360.49 30360.489 0.0009272222 39540.081 2.0463631e-12 -9179.5926 0 0.10368794 1.3476061e+09 35.753932 - 2 67447.779 67447.776 0.00370884 80547.07 -1.1368684e-12 -13099.294 0 0.41474633 2.8529839e+09 143.01385 - 3 3713046.5 3713046.5 0.0041850026 3803060.3 -1.29603e-10 -90013.788 0 0.46799388 1.4486958e+11 161.3748 - 4 2445632.1 2445620 12.171486 2452194.4 -9.777068e-11 -6574.4062 0 1361.0937 -6.5572589e+08 469335.68 - 5 2434860.1 2434845.9 14.215419 2433638.8 -1.0663825e-10 1207.1541 0 1589.6595 -359380.29 548150.31 - 6 2444984.1 2444969.8 14.215428 2451100 5.1841198e-11 -6130.1373 0 1589.6605 -5.6327282e+08 548150.63 - 7 2436128.7 2436110.9 17.793789 2434903.7 2.0190782e-10 1207.154 0 1989.8158 -221406.77 686133.18 - 8 2444786.5 2444768.7 17.793798 2450583.8 -1.1027623e-10 -5815.0651 0 1989.8169 -5.0227031e+08 686133.54 - 9 2437198.9 2437175.9 22.942086 2435968.8 2.2600943e-10 1207.1538 0 2565.5315 -22903.736 884652.88 - 10 2444787.1 2444764.2 22.942097 2450333.1 -3.1832315e-11 -5568.9214 0 2565.5327 -4.5741803e+08 884653.3 -Loop time of 0.00158453 on 1 procs for 10 steps with 4 atoms - -Performance: 0.545 ns/day, 44.015 hours/ns, 6311.020 timesteps/s -85.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 56.09 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 19.79 -Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 22.86 -Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.38 -Other | | 1.407e-05 | | | 0.89 - -Nlocal: 4 ave 4 max 4 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 596 ave 596 max 596 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 966 ave 966 max 966 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 966 -Ave neighs/atom = 241.5 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/awpmd/log.27Nov18.h_molecule.g++.4 b/examples/PACKAGES/awpmd/log.27Nov18.h_molecule.g++.4 deleted file mode 100644 index 39531640e13..00000000000 --- a/examples/PACKAGES/awpmd/log.27Nov18.h_molecule.g++.4 +++ /dev/null @@ -1,100 +0,0 @@ -LAMMPS (27 Nov 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -variable sname index h_molecule - -units real -newton on -boundary p p p -processors 1 * * - - -atom_style wavepacket - -read_data data.${sname} -read_data data.h_molecule - orthogonal box = (-0.529177 -0.529177 -0.529177) to (0.529177 0.529177 0.529177) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 4 atoms - -#neighbor 2.0 nsq - -pair_style awpmd/cut -1. hartree ermscale 0.99 free flex_press -pair_coeff * * - - - -timestep 0.001 - -fix 1 all nve/awpmd - -comm_modify vel yes - -compute energies all pair awpmd/cut -variable eke equal c_energies[1] -variable epauli equal c_energies[2] -variable estatics equal c_energies[3] -variable errestrain equal c_energies[4] - -compute peratom all stress/atom NULL -compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] -variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) - -thermo 1 -thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press - -run 10 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.52918 - ghost atom cutoff = 2.52918 - binsize = 1.26459, bins = 1 1 1 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair awpmd/cut, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard -WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:933) -Per MPI rank memory allocation (min/avg/max) = 5.172 | 5.234 | 5.422 Mbytes -Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press - 0 30358.159 30358.159 0 39537.73 -1.5916157e-12 -9179.5713 0 0 1.3475994e+09 -0 - 1 30360.982 30360.981 0.0009272222 39540.638 -1.1368684e-12 -9179.6571 0 0.10368794 1.3476263e+09 35.753932 - 2 67459.392 67459.388 0.0037086548 80559.71 6.5938366e-12 -13100.322 0 0.41472561 2.8534514e+09 143.0067 - 3 3732209.2 3732209.2 0.0041861902 3822452.2 -3.1604941e-11 -90242.984 0 0.46812669 1.4561246e+11 161.42059 - 4 2482974.7 2482961.9 12.860712 2489531.2 -2.2896529e-10 -6569.2968 0 1438.1675 -6.5458119e+08 495912.44 - 5 2472238.2 2472223.2 14.933049 2471015.7 -1.6120794e-10 1207.5188 0 1669.9095 -324992.65 575822.3 - 6 2482233.1 2482218.1 14.933057 2488321.7 -2.0691004e-11 -6103.5677 0 1669.9104 -5.5786438e+08 575822.62 - 7 2473498.5 2473479.8 18.61401 2472272.3 1.459739e-10 1207.5167 0 2081.5382 -183348.11 717761.12 - 8 2481621.3 2481602.6 18.614019 2487299.1 7.0258466e-11 -5696.4589 0 2081.5393 -4.7962801e+08 717761.48 - 9 2474506.2 2474482.2 24.021181 2473274.7 2.1395863e-10 1207.508 0 2686.2029 24318.554 926263.07 - 10 2480376.3 2480352.2 24.021192 2485505 -8.5719876e-11 -5152.7478 0 2686.2041 -3.8355089e+08 926263.48 -Loop time of 0.00267726 on 4 procs for 10 steps with 4 atoms - -Performance: 0.323 ns/day, 74.368 hours/ns, 3735.160 timesteps/s -91.1% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.00011826 | 0.00027376 | 0.00073862 | 0.0 | 10.23 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00080514 | 0.0011864 | 0.001574 | 0.9 | 44.31 -Output | 0.00094914 | 0.0011944 | 0.0017326 | 0.9 | 44.61 -Modify | 3.3379e-06 | 4.4703e-06 | 6.1989e-06 | 0.0 | 0.17 -Other | | 1.824e-05 | | | 0.68 - -Nlocal: 1 ave 4 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 -Nghost: 599 ave 600 max 596 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Neighs: 241.5 ave 966 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 966 -Ave neighs/atom = 241.5 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/PACKAGES/pace/plugin/CMakeLists.txt b/examples/PACKAGES/pace/plugin/CMakeLists.txt index ede63e3d384..dafaefa8aa4 100644 --- a/examples/PACKAGES/pace/plugin/CMakeLists.txt +++ b/examples/PACKAGES/pace/plugin/CMakeLists.txt @@ -3,7 +3,7 @@ # distributed independent from the LAMMPS package. ########################################## -cmake_minimum_required(VERSION 3.16) +cmake_minimum_required(VERSION 3.20) project(paceplugin VERSION 1.1 LANGUAGES CXX) diff --git a/examples/PACKAGES/plumed/plugin/CMakeLists.txt b/examples/PACKAGES/plumed/plugin/CMakeLists.txt index 33ed34123d4..ab8ba076a82 100644 --- a/examples/PACKAGES/plumed/plugin/CMakeLists.txt +++ b/examples/PACKAGES/plumed/plugin/CMakeLists.txt @@ -3,7 +3,7 @@ # distributed independent from the LAMMPS package. ########################################## -cmake_minimum_required(VERSION 3.16) +cmake_minimum_required(VERSION 3.20) project(plumedplugin VERSION 1.0 LANGUAGES CXX) diff --git a/examples/README b/examples/README index 633fbbc49d7..aa567ace138 100644 --- a/examples/README +++ b/examples/README @@ -57,7 +57,6 @@ section of the LAMMPS WWW Site. These are the sample problems and their output in the various sub-directories: -accelerate: use of all the various accelerator packages airebo: polyethylene with AIREBO potential amoeba: small water and bio models with AMOEBA and HIPPO potentials atm: Axilrod-Teller-Muto potential @@ -66,17 +65,18 @@ body: body particles, 2d system cmap: CMAP 5-body contributions to CHARMM force field colloid: big colloid particles in a small particle solvent, 2d system comb: models using the COMB potential -coreshell: adiabatic core/shell model controller: use of fix controller as a thermostat +coreshell: adiabatic core/shell model crack: crack propagation in a 2d solid deposit: deposition of atoms and molecules onto a 3d substrate dipole: point dipolar particles, 2d system dreiding: methanol via Dreiding FF eim: NaCl using the EIM potential ellipse: ellipsoidal particles in spherical solvent, 2d system +fire: examples for using minimization styles fire and quickmin flow: Couette and Poiseuille flow in a 2d channel friction: frictional contact of spherical asperities between 2d surfaces -gjf: use of fix langevin Gronbech-Jensen/Farago option +gjf: use of fix gjf for Gronbech-Jensen/Farago thermostat granregion: use of fix wall/region/gran as boundary on granular particles grid use of commands which overlay grids on the simulation domain hugoniostat: Hugoniostat shock dynamics @@ -87,10 +87,10 @@ mc: MC package models: GCMC, Widom, fix mol/swap mdi: use of the MDI package and MolSSI MDI code coupling library meam: MEAM test for SiC and shear (same as shear examples) melt: rapid melt of 3d LJ system -mesh: create_atoms mesh command +mesh: create_atoms mesh command examples micelle: self-assembly of small lipid-like molecules into 2d bilayers min: energy minimization of 2d LJ melt -mliap: examples for using several bundled MLIAP potentials +mliap: examples for using several bundled ML-IAP potentials msst: MSST shock dynamics nb3b: use of nonbonded 3-body harmonic pair style neb: nudged elastic band (NEB) calculation for barrier finding @@ -103,14 +103,16 @@ pour: pouring of granular particles into a 3d box, then chute flow prd: parallel replica dynamics of vacancy diffusion in bulk Si python: use of PYTHON package to invoke Python code from input script qeq: use of QEQ package for charge equilibration +rdf-adf: computing radial and angle distribution functions for water reaxff: RDX and TATB and several other models using ReaxFF replicate: use of replicate command rerun: use of rerun and read_dump commands rigid: rigid bodies modeled as independent or coupled +rheo: RHEO simulations of fluid flows and phase transitions shear: sideways shear applied to 2d solid, with and without a void snap: examples for using several bundled SNAP potentials srd: stochastic rotation dynamics (SRD) particles as solvent -steinhardt: Steinhardt-Nelson Q_l and W_l parameters usng orientorder/atom +steinhardt: Steinhardt-Nelson Q_l and W_l parameters using orientorder/atom streitz: Streitz-Mintmire potential for Al2O3 stress_vcm: removing binned rigid body motion from binned stress profile tad: temperature-accelerated dynamics of vacancy diffusion in bulk Si @@ -118,7 +120,7 @@ template: examples for using atom_style template and comparing to atom style mol tersoff: regression test input for Tersoff variants threebody: regression test input for a variety of threebody potentials triclinic: general triclinic simulation boxes versus orthogonal boxes -ttm: two-temeperature model examples +ttm: two-temeprature model examples vashishta: models using the Vashishta potential voronoi: Voronoi tesselation via compute voronoi/atom command wall: use of reflective walls with different stochastic models @@ -179,6 +181,8 @@ The KAPPA directory has example scripts for computing the thermal conductivity (kappa) of a LJ liquid using 5 different methods. See the KAPPA/README file for more info. +The LEPTON directory has an example for using fix efield/lepton + The MC-LOOP directory has an example script for using LAMMPS as an energy-evaluation engine in a iterative Monte Carlo energy-relaxation loop. @@ -194,8 +198,7 @@ installing and building packages. The QUANTUM directory has examples of how to use LAMMPS in tandem with several quantum codes via the MDI code coupling library. -The TIP4P directory has an example for testing forces computed on a -GPU. +The SPIN directory has examples for using the SPIN package The UNITS directory contains examples of input scripts modeling the same Lennard-Jones liquid model, written in 3 different unit systems: diff --git a/examples/fire/README b/examples/fire/README index da63b1a631d..f0e80596365 100644 --- a/examples/fire/README +++ b/examples/fire/README @@ -1,23 +1,16 @@ These examples are similar to those in the "min" and "neb" folders. Each example can be run with the following minimization style: - quickmin: qm -- fire: fire +- fire: fire - fire with optimized options: fire_mod -- fire with min_modify options to - reproduce fire/old: fire_mod_old -- fire/old (previous implementation): fire_old Run the NEB examples as: mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.sivac.qm mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.sivac.fire mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.sivac.fire_mod -mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.sivac.fire_mod_old -mpirun -np 4 lmp_g++ -partition 4x1 -in in.neb.sivac.fire_old mpirun -np 8 lmp_g++ -partition 8x1 -in in.neb.sivac.qm mpirun -np 8 lmp_g++ -partition 8x1 -in in.neb.sivac.fire mpirun -np 8 lmp_g++ -partition 8x1 -in in.neb.sivac.fire_mod -mpirun -np 8 lmp_g++ -partition 8x1 -in in.neb.sivac.fire_mod_old -mpirun -np 8 lmp_g++ -partition 8x1 -in in.neb.sivac.fire_old diff --git a/examples/kim/plugin/CMakeLists.txt b/examples/kim/plugin/CMakeLists.txt index 999214f9b89..cd1f2a553de 100644 --- a/examples/kim/plugin/CMakeLists.txt +++ b/examples/kim/plugin/CMakeLists.txt @@ -3,7 +3,7 @@ # distributed independent from the LAMMPS package. ########################################## -cmake_minimum_required(VERSION 3.16) +cmake_minimum_required(VERSION 3.20) project(kimplugin VERSION 1.0 LANGUAGES CXX) diff --git a/examples/multi/in.colloid b/examples/multi/in.colloid index 9f9883f61a4..9afe861d6dc 100644 --- a/examples/multi/in.colloid +++ b/examples/multi/in.colloid @@ -29,9 +29,9 @@ velocity all create 1.44 87287 loop geom # multi neighbor and comm for efficiency -neighbor 1 multi #multi/old +neighbor 1 multi neigh_modify delay 0 collection/type 2 1*4 5 -comm_modify mode multi reduce/multi #multi/old +comm_modify mode multi reduce/multi # colloid potential diff --git a/examples/multi/in.granular b/examples/multi/in.granular index 6abbd8da3bb..7a351474e44 100644 --- a/examples/multi/in.granular +++ b/examples/multi/in.granular @@ -27,9 +27,9 @@ velocity all create 1.44 87287 loop geom # multi neighbor and comm for efficiency -neighbor 1 multi #multi/old +neighbor 1 multi neigh_modify delay 0 collection/interval 2 1 20 -comm_modify mode multi vel yes reduce/multi #multi/old +comm_modify mode multi vel yes reduce/multi # granular potential diff --git a/examples/plugins/CMakeLists.txt b/examples/plugins/CMakeLists.txt index f55ebaf5e8d..dc1cedc46d4 100644 --- a/examples/plugins/CMakeLists.txt +++ b/examples/plugins/CMakeLists.txt @@ -3,7 +3,7 @@ # distributed independent from the LAMMPS package. ########################################## -cmake_minimum_required(VERSION 3.16) +cmake_minimum_required(VERSION 3.20) # enforce out-of-source build if(${CMAKE_SOURCE_DIR} STREQUAL ${CMAKE_BINARY_DIR}) @@ -42,28 +42,26 @@ else() endif() endif() -# we *require* C++11 without extensions but prefer C++17. -# Kokkos requires at least C++17 (currently) +# We *require* C++17 without extensions +# Kokkos also requires at least C++17 (currently) if(NOT CMAKE_CXX_STANDARD) - if(cxx_std_17 IN_LIST CMAKE_CXX_COMPILE_FEATURES) +# uncomment in case we plan to switch to C++20 as minimum standard +# if(cxx_std_20 IN_LIST CMAKE_CXX_COMPILE_FEATURES) +# set(CMAKE_CXX_STANDARD 20) +# else() set(CMAKE_CXX_STANDARD 17) - else() - set(CMAKE_CXX_STANDARD 11) - endif() -endif() -if(CMAKE_CXX_STANDARD LESS 11) - message(FATAL_ERROR "C++ standard must be set to at least 11") +# endif() endif() if(CMAKE_CXX_STANDARD LESS 17) - message(WARNING "Selecting C++17 standard is preferred over C++${CMAKE_CXX_STANDARD}") + message(FATAL_ERROR "C++ standard must be set to at least 17") endif() if(PKG_KOKKOS AND (CMAKE_CXX_STANDARD LESS 17)) set(CMAKE_CXX_STANDARD 17) endif() -# turn off C++17 check in lmptype.h -if(LAMMPS_CXX11) - add_compile_definitions(LAMMPS_CXX11) -endif() +# turn off C++20 check in lmptype.h +#if(LAMMPS_CXX17) +# add_compile_definitions(LAMMPS_CXX17) +#endif() set(CMAKE_CXX_STANDARD_REQUIRED ON) # Need -restrict with Intel compilers diff --git a/examples/rigid/in.rigid b/examples/rigid/in.rigid index 76b1ae3dcb9..c945511ad41 100644 --- a/examples/rigid/in.rigid +++ b/examples/rigid/in.rigid @@ -24,36 +24,6 @@ group clump9 id <> 73 81 fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 & clump6 clump7 clump8 clump9 -# 1 chain of connected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 36 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 - -#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 & -# clump6 clump7 clump8 clump9 - -# 2 chains of connected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 37 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 - -#fix 1 all poems group clump1 clump2 clump3 clump4 -#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 - neigh_modify exclude group clump1 clump1 neigh_modify exclude group clump2 clump2 neigh_modify exclude group clump3 clump3 diff --git a/examples/rigid/in.rigid.atomfile b/examples/rigid/in.rigid.atomfile index 8817386c79f..de436b928ce 100644 --- a/examples/rigid/in.rigid.atomfile +++ b/examples/rigid/in.rigid.atomfile @@ -1,83 +1,53 @@ # Simple rigid body system -units lj -atom_style atomic +units lj +atom_style atomic atom_modify map array -pair_style lj/cut 2.5 +pair_style lj/cut 2.5 -read_data data.rigid +read_data data.rigid -velocity all create 100.0 4928459 +velocity all create 100.0 4928459 # unconnected bodies -group clump1 id <> 1 9 -group clump2 id <> 10 18 -group clump3 id <> 19 27 -group clump4 id <> 28 36 -group clump5 id <> 37 45 -group clump6 id <> 46 54 -group clump7 id <> 55 63 -group clump8 id <> 64 72 -group clump9 id <> 73 81 +group clump1 id <> 1 9 +group clump2 id <> 10 18 +group clump3 id <> 19 27 +group clump4 id <> 28 36 +group clump5 id <> 37 45 +group clump6 id <> 46 54 +group clump7 id <> 55 63 +group clump8 id <> 64 72 +group clump9 id <> 73 81 variable bodies atomfile bodies.txt fix 1 all rigid custom v_bodies -# 1 chain of connected bodies +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 36 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 +thermo 100 -#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 & -# clump6 clump7 clump8 clump9 +#dump 1 all atom 50 dump.rigid -# 2 chains of connected bodies +#dump 2 all image 100 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 5 -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 37 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 +#dump 3 all movie 100 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 5 -#fix 1 all poems group clump1 clump2 clump3 clump4 -#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 - -#dump 1 all atom 50 dump.rigid - -#dump 2 all image 100 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 - -#dump 3 all movie 100 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 - -timestep 0.0001 -thermo 50 -run 10000 +timestep 0.0001 +thermo 50 +run 10000 diff --git a/examples/rigid/in.rigid.atomvar b/examples/rigid/in.rigid.atomvar index 994ab1d2843..fc6bd3aadd3 100644 --- a/examples/rigid/in.rigid.atomvar +++ b/examples/rigid/in.rigid.atomvar @@ -1,83 +1,53 @@ # Simple rigid body system -units lj -atom_style atomic +units lj +atom_style atomic atom_modify map array -pair_style lj/cut 2.5 +pair_style lj/cut 2.5 -read_data data.rigid +read_data data.rigid -velocity all create 100.0 4928459 +velocity all create 100.0 4928459 # unconnected bodies -group clump1 id <> 1 9 -group clump2 id <> 10 18 -group clump3 id <> 19 27 -group clump4 id <> 28 36 -group clump5 id <> 37 45 -group clump6 id <> 46 54 -group clump7 id <> 55 63 -group clump8 id <> 64 72 -group clump9 id <> 73 81 +group clump1 id <> 1 9 +group clump2 id <> 10 18 +group clump3 id <> 19 27 +group clump4 id <> 28 36 +group clump5 id <> 37 45 +group clump6 id <> 46 54 +group clump7 id <> 55 63 +group clump8 id <> 64 72 +group clump9 id <> 73 81 variable bodies atom 1.0*gmask(clump1)+2.0*gmask(clump2)+3.0*gmask(clump3)+4.0*gmask(clump4)+5.0*gmask(clump5)+6.0*gmask(clump6)+7.0*gmask(clump7)+8.0*gmask(clump8)+9.0*gmask(clump9) fix 1 all rigid custom v_bodies -# 1 chain of connected bodies +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 36 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 +thermo 100 -#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 & -# clump6 clump7 clump8 clump9 +#dump 1 all atom 50 dump.rigid -# 2 chains of connected bodies +#dump 2 all image 100 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 5 -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 37 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 +#dump 3 all movie 100 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 5 -#fix 1 all poems group clump1 clump2 clump3 clump4 -#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 - -#dump 1 all atom 50 dump.rigid - -#dump 2 all image 100 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 - -#dump 3 all movie 100 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 - -timestep 0.0001 -thermo 50 -run 10000 +timestep 0.0001 +thermo 50 +run 10000 diff --git a/examples/rigid/in.rigid.early b/examples/rigid/in.rigid.early index 6f04ba40f4f..e9ca8c73eeb 100644 --- a/examples/rigid/in.rigid.early +++ b/examples/rigid/in.rigid.early @@ -1,83 +1,53 @@ # Simple rigid body system -units lj -atom_style atomic +units lj +atom_style atomic -pair_style lj/cut 2.5 +pair_style lj/cut 2.5 -read_data data.rigid +read_data data.rigid -velocity all create 100.0 4928459 +velocity all create 100.0 4928459 # unconnected bodies -group clump1 id <> 1 9 -group clump2 id <> 10 18 -group clump3 id <> 19 27 -group clump4 id <> 28 36 -group clump5 id <> 37 45 -group clump6 id <> 46 54 -group clump7 id <> 55 63 -group clump8 id <> 64 72 -group clump9 id <> 73 81 +group clump1 id <> 1 9 +group clump2 id <> 10 18 +group clump3 id <> 19 27 +group clump4 id <> 28 36 +group clump5 id <> 37 45 +group clump6 id <> 46 54 +group clump7 id <> 55 63 +group clump8 id <> 64 72 +group clump9 id <> 73 81 fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 & - clump6 clump7 clump8 clump9 + clump6 clump7 clump8 clump9 fix_modify 1 bodyforces early -# 1 chain of connected bodies +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 36 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 +thermo 100 -#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 & -# clump6 clump7 clump8 clump9 +#dump 1 all atom 50 dump.rigid -# 2 chains of connected bodies +#dump 2 all image 100 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 5 -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 37 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 +#dump 3 all movie 100 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 5 -#fix 1 all poems group clump1 clump2 clump3 clump4 -#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 - -#dump 1 all atom 50 dump.rigid - -#dump 2 all image 100 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 - -#dump 3 all movie 100 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 - -timestep 0.0001 -thermo 50 -run 10000 +timestep 0.0001 +thermo 50 +run 10000 diff --git a/examples/rigid/in.rigid.nve b/examples/rigid/in.rigid.nve index d61cdecfe8a..97285ff6305 100644 --- a/examples/rigid/in.rigid.nve +++ b/examples/rigid/in.rigid.nve @@ -1,81 +1,51 @@ # Simple rigid body system -units lj -atom_style atomic +units lj +atom_style atomic -pair_style lj/cut 2.5 +pair_style lj/cut 2.5 -read_data data.rigid +read_data data.rigid -velocity all create 100.0 4928459 +velocity all create 100.0 4928459 # unconnected bodies -group clump1 id <> 1 9 -group clump2 id <> 10 18 -group clump3 id <> 19 27 -group clump4 id <> 28 36 -group clump5 id <> 37 45 -group clump6 id <> 46 54 -group clump7 id <> 55 63 -group clump8 id <> 64 72 -group clump9 id <> 73 81 +group clump1 id <> 1 9 +group clump2 id <> 10 18 +group clump3 id <> 19 27 +group clump4 id <> 28 36 +group clump5 id <> 37 45 +group clump6 id <> 46 54 +group clump7 id <> 55 63 +group clump8 id <> 64 72 +group clump9 id <> 73 81 fix 1 all rigid/nve group 9 clump1 clump2 clump3 clump4 clump5 & - clump6 clump7 clump8 clump9 + clump6 clump7 clump8 clump9 -# 1 chain of connected bodies +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 36 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 +thermo 100 -#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 & -# clump6 clump7 clump8 clump9 +#dump 1 all atom 50 dump.rigid -# 2 chains of connected bodies +#dump 2 all image 100 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 5 -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 37 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 +#dump 3 all movie 100 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 5 -#fix 1 all poems group clump1 clump2 clump3 clump4 -#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 - -#dump 1 all atom 50 dump.rigid - -#dump 2 all image 100 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 - -#dump 3 all movie 100 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 - -timestep 0.0001 -thermo 50 -run 10000 +timestep 0.0001 +thermo 50 +run 10000 diff --git a/examples/rigid/in.rigid.nve.early b/examples/rigid/in.rigid.nve.early index 86e970ee751..c865e6a62db 100644 --- a/examples/rigid/in.rigid.nve.early +++ b/examples/rigid/in.rigid.nve.early @@ -1,83 +1,53 @@ # Simple rigid body system -units lj -atom_style atomic +units lj +atom_style atomic -pair_style lj/cut 2.5 +pair_style lj/cut 2.5 -read_data data.rigid +read_data data.rigid -velocity all create 100.0 4928459 +velocity all create 100.0 4928459 # unconnected bodies -group clump1 id <> 1 9 -group clump2 id <> 10 18 -group clump3 id <> 19 27 -group clump4 id <> 28 36 -group clump5 id <> 37 45 -group clump6 id <> 46 54 -group clump7 id <> 55 63 -group clump8 id <> 64 72 -group clump9 id <> 73 81 +group clump1 id <> 1 9 +group clump2 id <> 10 18 +group clump3 id <> 19 27 +group clump4 id <> 28 36 +group clump5 id <> 37 45 +group clump6 id <> 46 54 +group clump7 id <> 55 63 +group clump8 id <> 64 72 +group clump9 id <> 73 81 fix 1 all rigid/nve group 9 clump1 clump2 clump3 clump4 clump5 & - clump6 clump7 clump8 clump9 + clump6 clump7 clump8 clump9 fix_modify 1 bodyforces early -# 1 chain of connected bodies +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 36 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 +thermo 100 -#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 & -# clump6 clump7 clump8 clump9 +#dump 1 all atom 50 dump.rigid -# 2 chains of connected bodies +#dump 2 all image 100 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 5 -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 37 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 +#dump 3 all movie 100 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 5 -#fix 1 all poems group clump1 clump2 clump3 clump4 -#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 - -#dump 1 all atom 50 dump.rigid - -#dump 2 all image 100 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 - -#dump 3 all movie 100 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 - -timestep 0.0001 -thermo 50 -run 10000 +timestep 0.0001 +thermo 50 +run 10000 diff --git a/examples/rigid/in.rigid.poems b/examples/rigid/in.rigid.poems deleted file mode 100644 index b6eb933846e..00000000000 --- a/examples/rigid/in.rigid.poems +++ /dev/null @@ -1,51 +0,0 @@ -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid - -velocity all create 100.0 4928459 - -# 1 chain of connected bodies - -group clump1 id <> 1 9 -group clump2 id <> 9 18 -group clump3 id <> 18 27 -group clump4 id <> 27 36 -group clump5 id <> 36 45 -group clump6 id <> 45 54 -group clump7 id <> 54 63 -group clump8 id <> 63 72 -group clump9 id <> 72 81 - -fix 1 all poems group clump1 clump2 clump3 clump4 clump5 & - clump6 clump7 clump8 clump9 - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 - -#dump 1 all atom 50 dump.rigid.poems - -#dump 2 all image 100 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 - -#dump 3 all movie 100 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 - -timestep 0.0001 -thermo 50 -run 10000 diff --git a/examples/rigid/in.rigid.poems2 b/examples/rigid/in.rigid.poems2 deleted file mode 100644 index 21adf6a1eed..00000000000 --- a/examples/rigid/in.rigid.poems2 +++ /dev/null @@ -1,53 +0,0 @@ -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid - -velocity all create 100.0 4928459 - -# 2 chains of connected bodies - -group clump1 id <> 1 9 -group clump2 id <> 9 18 -group clump3 id <> 18 27 -group clump4 id <> 27 36 -group clump5 id <> 37 45 -group clump6 id <> 45 54 -group clump7 id <> 54 63 -group clump8 id <> 63 72 -group clump9 id <> 72 81 - -#fix 1 all poems group clump1 clump2 clump3 clump4 -#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 -fix 1 all poems group clump1 clump2 clump3 clump4 & - clump5 clump6 clump7 clump8 clump9 - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 - -#dump 1 all atom 50 dump.rigid.poems2 - -#dump 2 all image 100 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 - -#dump 3 all movie 100 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 - -timestep 0.0001 -thermo 50 -run 10000 diff --git a/examples/rigid/in.rigid.poems3 b/examples/rigid/in.rigid.poems3 deleted file mode 100644 index 9c8c9f5be45..00000000000 --- a/examples/rigid/in.rigid.poems3 +++ /dev/null @@ -1,50 +0,0 @@ -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid - -velocity all create 100.0 4928459 - -# unconnected bodies - -group clump1 id <> 1 9 -group clump2 id <> 10 18 -group clump3 id <> 19 27 -group clump4 id <> 28 36 -group clump5 id <> 37 45 -group clump6 id <> 46 54 -group clump7 id <> 55 63 -group clump8 id <> 64 72 -group clump9 id <> 73 81 - -fix 1 all poems file unconnected-bodies.dat - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 - -#dump 1 all atom 50 dump.rigid.poems - -#dump 2 all image 100 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 - -#dump 3 all movie 100 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 - -timestep 0.0001 -thermo 50 -run 10000 diff --git a/examples/rigid/in.rigid.poems4 b/examples/rigid/in.rigid.poems4 deleted file mode 100644 index d782b90ea00..00000000000 --- a/examples/rigid/in.rigid.poems4 +++ /dev/null @@ -1,50 +0,0 @@ -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid - -velocity all create 100.0 4928459 - -# 1 chain of connected bodies - -group clump1 id <> 1 9 -group clump2 id <> 9 18 -group clump3 id <> 18 27 -group clump4 id <> 27 36 -group clump5 id <> 36 45 -group clump6 id <> 45 54 -group clump7 id <> 54 63 -group clump8 id <> 63 72 -group clump9 id <> 72 81 - -fix 1 all poems file connected-bodies.dat - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 - -#dump 1 all atom 50 dump.rigid.poems - -#dump 2 all image 100 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 - -#dump 3 all movie 100 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 - -timestep 0.0001 -thermo 50 -run 10000 diff --git a/examples/rigid/in.rigid.poems5 b/examples/rigid/in.rigid.poems5 deleted file mode 100644 index 1085a4981eb..00000000000 --- a/examples/rigid/in.rigid.poems5 +++ /dev/null @@ -1,51 +0,0 @@ -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid - -velocity all create 100.0 4928459 - - -# 2 chains of connected bodies - -group clump1 id <> 1 9 -group clump2 id <> 9 18 -group clump3 id <> 18 27 -group clump4 id <> 27 36 -group clump5 id <> 37 45 -group clump6 id <> 45 54 -group clump7 id <> 54 63 -group clump8 id <> 63 72 -group clump9 id <> 72 81 - -fix 1 all poems file connected-bodies2.dat - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 - -#dump 1 all atom 50 dump.rigid.poems - -#dump 2 all image 100 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 - -#dump 3 all movie 100 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 - -timestep 0.0001 -thermo 50 -run 10000 diff --git a/examples/rigid/in.rigid.property b/examples/rigid/in.rigid.property index 323781cd45c..aa2888f7e7c 100644 --- a/examples/rigid/in.rigid.property +++ b/examples/rigid/in.rigid.property @@ -1,85 +1,55 @@ # Simple rigid body system -units lj -atom_style atomic +units lj +atom_style atomic atom_modify map array -pair_style lj/cut 2.5 +pair_style lj/cut 2.5 fix 0 all property/atom i_bodies -read_data data.rigid-property fix 0 NULL Clumps +read_data data.rigid-property fix 0 NULL Clumps -velocity all create 100.0 4928459 +velocity all create 100.0 4928459 # unconnected bodies -group clump1 id <> 1 9 -group clump2 id <> 10 18 -group clump3 id <> 19 27 -group clump4 id <> 28 36 -group clump5 id <> 37 45 -group clump6 id <> 46 54 -group clump7 id <> 55 63 -group clump8 id <> 64 72 -group clump9 id <> 73 81 +group clump1 id <> 1 9 +group clump2 id <> 10 18 +group clump3 id <> 19 27 +group clump4 id <> 28 36 +group clump5 id <> 37 45 +group clump6 id <> 46 54 +group clump7 id <> 55 63 +group clump8 id <> 64 72 +group clump9 id <> 73 81 # assemble bodies from per-atom custom integer property bodies fix 1 all rigid custom i_bodies -# 1 chain of connected bodies +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 36 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 +thermo 100 -#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 & -# clump6 clump7 clump8 clump9 +#dump 1 all atom 50 dump.rigid -# 2 chains of connected bodies +#dump 2 all image 100 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 5 -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 37 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 +#dump 3 all movie 100 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 5 -#fix 1 all poems group clump1 clump2 clump3 clump4 -#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 - -#dump 1 all atom 50 dump.rigid - -#dump 2 all image 100 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 - -#dump 3 all movie 100 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 - -timestep 0.0001 -thermo 50 -run 10000 +timestep 0.0001 +thermo 50 +run 10000 diff --git a/examples/rigid/in.rigid.tnr b/examples/rigid/in.rigid.tnr index 7d8d74b3cbb..3048c3ee148 100644 --- a/examples/rigid/in.rigid.tnr +++ b/examples/rigid/in.rigid.tnr @@ -1,89 +1,89 @@ # Tethered nanorods -atom_style molecular +atom_style molecular -read_data data.rigid.tnr +read_data data.rigid.tnr # Specify bond parameters -bond_style fene -bond_coeff 1 30.0 1.5 1.0 1.0 +bond_style fene +bond_coeff 1 30.0 1.5 1.0 1.0 -special_bonds fene +special_bonds fene # Specify initial velocities -velocity all create 1.4 109345 +velocity all create 1.4 109345 # Specify rigid components -group rods type 2 -group tethers subtract all rods +group rods type 2 +group tethers subtract all rods -neigh_modify exclude molecule/intra rods delay 0 every 1 +neigh_modify exclude molecule/intra rods delay 0 every 1 # Specify the pair potentials -pair_style lj/cut 2.5 -pair_modify shift yes -pair_coeff * * 1.0 1.0 1.122 -pair_coeff 2 2 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_modify shift yes +pair_coeff * * 1.0 1.0 1.122 +pair_coeff 2 2 1.0 1.0 2.5 # Specify output -thermo 100 +thermo 100 thermo_style custom step temp pe etotal press enthalpy lx ly lz pxx pyy pzz thermo_modify flush yes lost warn -timestep 0.005 +timestep 0.005 -fix 1 rods rigid molecule -fix 2 tethers nve -fix 3 all langevin 1.4 1.4 1.0 437624 +fix 1 rods rigid molecule +fix 2 tethers nve +fix 3 all langevin 1.4 1.4 1.0 437624 -run 5000 +run 5000 # Replace fix rigid and fix langevin with new ones -unfix 1 -unfix 3 +unfix 1 +unfix 3 -fix 3 tethers langevin 1.4 1.4 1.0 198450 +fix 3 tethers langevin 1.4 1.4 1.0 198450 # Test different integrators for rods -fix 1 rods rigid/nve molecule -print "rigid/nve" -run 1000 -unfix 1 +fix 1 rods rigid/nve molecule +print "rigid/nve" +run 1000 +unfix 1 -fix 1 rods rigid/nvt molecule temp 1.4 1.4 1.0 -print "rigid/nvt" -run 1000 -unfix 1 +fix 1 rods rigid/nvt molecule temp 1.4 1.4 1.0 +print "rigid/nvt" +run 1000 +unfix 1 -compute myTemp all temp +compute myTemp all temp -fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 iso 0.05 0.05 1.0 & +fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 iso 0.05 0.05 1.0 & dilate all -print "rigid/npt iso" +print "rigid/npt iso" fix_modify 1 temp myTemp -run 1000 -unfix 1 +run 1000 +unfix 1 -fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 x 0.05 0.05 1.0 dilate all -print "rigid/npt x" -run 1000 -unfix 1 +fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 x 0.05 0.05 1.0 dilate all +print "rigid/npt x" +run 1000 +unfix 1 -fix 1 rods rigid/nph molecule iso 0.05 0.05 1.0 dilate all -print "rigid/nph iso" -run 1000 -unfix 1 +fix 1 rods rigid/nph molecule iso 0.05 0.05 1.0 dilate all +print "rigid/nph iso" +run 1000 +unfix 1 -fix 1 rods rigid/nph molecule x 0.05 0.05 1.0 y 0.05 0.05 1.0 & +fix 1 rods rigid/nph molecule x 0.05 0.05 1.0 y 0.05 0.05 1.0 & couple xy dilate all -print "rigid/nph xy couple" -run 1000 +print "rigid/nph xy couple" +run 1000 diff --git a/examples/rigid/log.20Mar22.rigid.poems.g++.1 b/examples/rigid/log.20Mar22.rigid.poems.g++.1 deleted file mode 100644 index 32edd0fd0c1..00000000000 --- a/examples/rigid/log.20Mar22.rigid.poems.g++.1 +++ /dev/null @@ -1,328 +0,0 @@ -LAMMPS (17 Feb 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid -Reading data file ... - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 81 atoms - read_data CPU = 0.000 seconds - -velocity all create 100.0 4928459 - -# 1 chain of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 36 45 -10 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 -1 clusters, 9 bodies, 8 joints, 81 atoms - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 - -#dump 1 all atom 50 dump.rigid.poems - -#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 - -#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 - -timestep 0.0001 -thermo 50 -run 10000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- fix poems command: - -@Article{Mukherjee08, - author = {R. M. Mukherjee, P. S. Crozier, S. J. Plimpton, K. S. Anderson}, - title = {Substructured molecular dynamics using multibody dynamics algorithms}, - journal = {Intl.~J.~Non-linear Mechanics}, - year = 2008, - volume = 43, - pages = {1045--1055} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 18 18 18 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.666 | 3.666 | 3.666 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 217.7783 3430.3907 0 3466.6871 -2.7403788 - 50 13679.637 1404.2468 0 3684.1863 12.446066 - 100 16777.225 888.87665 0 3685.0808 -31.828677 - 150 19595.365 418.45042 0 3684.3446 40.709078 - 200 18524.188 596.47273 0 3683.8375 -0.8159371 - 250 21015.789 180.96521 0 3683.5967 -10.042469 - 300 20785.513 219.25314 0 3683.5053 2.6452719 - 350 21072.46 171.2554 0 3683.3321 7.0609024 - 400 19956.414 356.36381 0 3682.4328 19.320259 - 450 20724.42 227.73284 0 3681.8028 8.1259249 - 500 20152.578 322.71466 0 3681.4777 5.4929878 - 550 20017.022 345.29701 0 3681.4673 5.4661666 - 600 17897.743 698.72196 0 3681.6791 3.2854742 - 650 17297.758 796.60256 0 3679.5623 15.191113 - 700 18581.934 584.29715 0 3681.2861 5.1588289 - 750 21774.158 52.821062 0 3681.8474 -10.775664 - 800 21604.055 81.188546 0 3681.8644 -3.2045742 - 850 17821.483 711.53827 0 3681.7854 7.438428 - 900 21033.292 175.98127 0 3681.5299 -16.345167 - 950 20968.166 186.59847 0 3681.2929 -2.330456 - 1000 20490.66 266.19374 0 3681.3037 11.787982 - 1050 20222.396 310.94072 0 3681.34 -8.3459539 - 1100 21321.687 127.61533 0 3681.2299 -1.2184716 - 1150 20849.582 206.01696 0 3680.9472 -0.86699118 - 1200 21815.003 45.317409 0 3681.1512 1.5988314 - 1250 18655.437 572.41453 0 3681.654 10.064083 - 1300 20780.781 217.36511 0 3680.8286 6.0538604 - 1350 20558.971 254.36489 0 3680.8601 -3.6773868 - 1400 21485.029 99.812844 0 3680.6511 -16.185479 - 1450 21771.107 52.159653 0 3680.6775 -2.4756655 - 1500 21520.949 93.503876 0 3680.3286 2.1023573 - 1550 21351.419 121.6813 0 3680.2511 5.5159876 - 1600 20778.804 216.92191 0 3680.0559 15.089203 - 1650 21477.636 100.21873 0 3679.8247 -1.1045277 - 1700 18501.33 596.4807 0 3680.0357 -15.6798 - 1750 18563.64 587.34824 0 3681.2882 33.532308 - 1800 19110.175 494.82517 0 3679.8543 18.024074 - 1850 21364.178 119.23765 0 3679.9339 2.5290144 - 1900 20146.588 322.15509 0 3679.9197 5.7317299 - 1950 20692.676 231.25264 0 3680.0319 4.297803 - 2000 20943.902 189.11251 0 3679.7629 -22.643824 - 2050 19667.823 401.86882 0 3679.8394 3.6241915 - 2100 20280.125 299.81485 0 3679.8357 7.4804047 - 2150 19181.201 483.6306 0 3680.4975 22.63342 - 2200 21301.144 130.54014 0 3680.7308 4.7074288 - 2250 20484.876 266.98315 0 3681.1291 -8.6578278 - 2300 18648.161 573.07329 0 3681.1001 -5.2550954 - 2350 21515.748 95.243054 0 3681.201 -9.386512 - 2400 21462.551 104.18267 0 3681.2745 -29.46442 - 2450 20107.732 330.99437 0 3682.2831 35.38497 - 2500 20771.509 220.47713 0 3682.3953 -12.324858 - 2550 20499.887 265.58494 0 3682.2327 -22.713874 - 2600 21462.182 105.24427 0 3682.2747 -10.175788 - 2650 21004.949 181.51383 0 3682.3387 4.949195 - 2700 18673.552 570.45017 0 3682.7089 21.201437 - 2750 21257.562 139.198 0 3682.1249 -7.5793039 - 2800 21559.645 88.844759 0 3682.119 -6.2360467 - 2850 20865.227 204.46262 0 3682.0004 0.39575069 - 2900 19428.614 443.93293 0 3682.0352 12.796676 - 2950 19630.1 410.18487 0 3681.8681 -0.50572623 - 3000 19663.218 404.06316 0 3681.2661 6.0827093 - 3050 19087.572 500.8452 0 3682.1073 -6.3526476 - 3100 18229.94 643.77681 0 3682.1001 11.453637 - 3150 18927.492 527.51919 0 3682.1011 -1.662863 - 3200 18320.514 628.55895 0 3681.978 21.176126 - 3250 18204.677 647.96462 0 3682.0775 11.331521 - 3300 19231.978 477.02117 0 3682.3509 3.8381593 - 3350 18153.44 656.70376 0 3682.2772 15.135615 - 3400 17476.768 770.0598 0 3682.8545 -3.394312 - 3450 21097.531 166.17241 0 3682.4276 3.74301 - 3500 17605.784 747.54808 0 3681.8454 3.3420627 - 3550 19238.34 476.00608 0 3682.3961 1.1413836 - 3600 18155.288 656.57434 0 3682.4557 3.4360446 - 3650 18735.622 559.2377 0 3681.8413 28.760363 - 3700 15310.261 1134.4215 0 3686.1317 44.207018 - 3750 15377.116 1123.4786 0 3686.3313 7.6773215 - 3800 18798.895 549.05928 0 3682.2084 -12.905825 - 3850 18322.563 628.87744 0 3682.6379 -16.067793 - 3900 19963.049 355.65441 0 3682.8292 3.4694064 - 3950 19925.48 361.2507 0 3682.1641 5.0058567 - 4000 19141.423 492.41081 0 3682.648 -12.782769 - 4050 20022.241 345.61655 0 3682.6568 -3.0149905 - 4100 21348.635 124.95646 0 3683.0624 -4.85779 - 4150 21011.812 181.1132 0 3683.0819 -3.9526196 - 4200 20222.276 312.63945 0 3683.0187 -23.63437 - 4250 20957.757 189.77152 0 3682.731 -1.3712469 - 4300 20070.215 337.5751 0 3682.611 -6.8816517 - 4350 21322.437 129.09228 0 3682.8318 -6.9442178 - 4400 19440.445 442.77531 0 3682.8495 -0.11606236 - 4450 20964.516 188.67174 0 3682.7577 4.8533525 - 4500 13530.08 1428.5497 0 3683.563 12.333187 - 4550 20461.637 272.58882 0 3682.8616 4.5111943 - 4600 17072.994 836.58228 0 3682.0812 5.7611617 - 4650 18860.748 539.82027 0 3683.2782 -2.5558958 - 4700 18373.927 621.04093 0 3683.3621 5.4020702 - 4750 20321.437 296.63662 0 3683.5428 8.9571617 - 4800 21083.122 169.84086 0 3683.6946 10.566368 - 4850 20499.669 267.7012 0 3684.3128 4.2924237 - 4900 20308.781 300.38168 0 3685.1785 -12.396923 - 4950 21043.303 178.56295 0 3685.7801 3.8923762 - 5000 20718.383 232.52208 0 3685.5859 -12.43234 - 5050 21005.749 184.4363 0 3685.3945 -7.6463487 - 5100 20714.133 233.27745 0 3685.6329 -1.6944135 - 5150 19577.452 422.73035 0 3685.639 -21.831219 - 5200 14044.647 1343.9545 0 3684.729 -6.8407194 - 5250 19089.805 504.0893 0 3685.7235 4.05641 - 5300 21094.745 169.94699 0 3685.7378 -0.66593212 - 5350 19907.559 366.77598 0 3684.7024 1.5248525 - 5400 20382.81 289.13263 0 3686.2676 -11.919321 - 5450 19593.693 420.70548 0 3686.3209 -1.1568628 - 5500 20906.08 202.09801 0 3686.4447 -2.4284971 - 5550 16315.465 965.56973 0 3684.8138 -33.178221 - 5600 19714.57 400.39687 0 3686.1586 19.950231 - 5650 20561.724 259.54797 0 3686.502 8.2074524 - 5700 19349.502 460.7789 0 3685.6959 16.252649 - 5750 21006.818 185.56805 0 3686.7044 -11.96089 - 5800 20268.2 307.97547 0 3686.0089 17.322311 - 5850 21018.322 184.16179 0 3687.2154 -14.379909 - 5900 19695.647 404.57094 0 3687.1787 -20.718904 - 5950 21021.687 183.66311 0 3687.2776 -15.206081 - 6000 18947.535 529.30554 0 3687.2281 17.863927 - 6050 15272.373 1141.012 0 3686.4075 -0.43375666 - 6100 17766.197 721.75792 0 3682.7908 11.378913 - 6150 18612.573 584.06688 0 3686.1623 17.543241 - 6200 19005.155 518.97146 0 3686.4973 -16.223107 - 6250 20997.507 187.55499 0 3687.1394 -11.613546 - 6300 19639.901 413.58048 0 3686.8974 14.407136 - 6350 19580.399 423.02818 0 3686.428 -5.5801796 - 6400 14134.119 1332.0662 0 3687.7527 84.864425 - 6450 21598.824 87.419966 0 3687.224 -5.8358352 - 6500 18208.216 649.29108 0 3683.9938 -8.1510884 - 6550 19364.586 459.59813 0 3687.0291 -12.053563 - 6600 20710.927 235.11914 0 3686.9403 -1.0470193 - 6650 21132.334 165.08091 0 3687.1366 1.0785471 - 6700 20217.285 317.589 0 3687.1365 0.055447462 - 6750 21232.279 148.57412 0 3687.2873 -2.4551657 - 6800 20292.683 304.76539 0 3686.8793 -0.42311295 - 6850 19056.291 510.49927 0 3686.5478 6.9533826 - 6900 20429.82 282.23764 0 3687.2076 -4.2360112 - 6950 21281.278 140.27361 0 3687.1533 -0.07475261 - 7000 17173.388 824.54446 0 3686.7758 10.753828 - 7050 18079.7 674.56274 0 3687.846 12.975804 - 7100 16433.233 950.73904 0 3689.6112 -10.5102 - 7150 19033.335 515.59672 0 3687.8193 0.29109447 - 7200 17286.428 809.02352 0 3690.0948 2.3015698 - 7250 16811.962 886.6645 0 3688.6582 -7.4787512 - 7300 15992.461 1023.4849 0 3688.895 -5.2354222 - 7350 19211.451 487.63129 0 3689.5398 8.4351737 - 7400 19065.682 511.95629 0 3689.57 -12.47448 - 7450 21369.265 128.10098 0 3689.6451 2.2930546 - 7500 16807.109 888.64602 0 3689.8308 14.761969 - 7550 18063.046 679.21873 0 3689.7264 3.8950434 - 7600 17794.987 724.55404 0 3690.3851 14.379016 - 7650 17904.751 706.14354 0 3690.2688 23.813776 - 7700 19670.09 411.3021 0 3689.6504 14.099245 - 7750 18082.562 675.23975 0 3689.0001 15.788521 - 7800 17776.135 726.91445 0 3689.6037 6.9780735 - 7850 17062.575 846.33412 0 3690.0966 -8.9289256 - 7900 19059.2 513.07737 0 3689.6107 16.992843 - 7950 16269.685 978.48914 0 3690.1033 11.180179 - 8000 20115.278 336.91405 0 3689.4604 -6.4882518 - 8050 21173.72 161.15229 0 3690.1056 -2.2164491 - 8100 19238.235 484.42784 0 3690.8004 23.412709 - 8150 18438.4 617.58743 0 3690.6542 0.89156316 - 8200 21438.764 117.12721 0 3690.2546 -1.7193227 - 8250 21195.806 157.66607 0 3690.3003 3.820447 - 8300 21177.549 161.13702 0 3690.7286 0.94938203 - 8350 21060.267 181.06887 0 3691.1135 2.8179025 - 8400 20087.113 343.46206 0 3691.3142 8.1484473 - 8450 19298.478 474.87133 0 3691.2843 -16.239664 - 8500 21654.353 82.083485 0 3691.1423 -8.1464138 - 8550 19920.544 371.34795 0 3691.4386 20.765144 - 8600 21692.293 75.655154 0 3691.0373 -13.316763 - 8650 21231.322 151.8989 0 3690.4526 -11.388238 - 8700 19530.647 434.89585 0 3690.0037 2.7433786 - 8750 19720.63 403.07773 0 3689.8493 -6.416414 - 8800 21321.378 136.04091 0 3689.604 1.3661635 - 8850 19811.906 387.80489 0 3689.7893 3.704143 - 8900 19734.167 400.92444 0 3689.9523 2.5685155 - 8950 21076.459 177.18119 0 3689.9244 -11.939513 - 9000 20967.246 195.42966 0 3689.9707 2.0092705 - 9050 21122.023 169.62103 0 3689.9582 2.3791301 - 9100 20169.346 328.27229 0 3689.8299 -3.5017988 - 9150 21418.641 119.84513 0 3689.6187 2.486073 - 9200 20876.042 210.26452 0 3689.6048 -5.3839897 - 9250 21572.38 93.74407 0 3689.1407 -8.3676952 - 9300 20944.78 197.98577 0 3688.7824 1.3278314 - 9350 20706.52 237.48767 0 3688.5744 4.6944204 - 9400 16412.314 953.47251 0 3688.8581 26.134976 - 9450 20461.68 277.76243 0 3688.0424 17.647445 - 9500 20893.994 205.64261 0 3687.9749 -10.642418 - 9550 20503.447 270.63504 0 3687.8761 -17.769897 - 9600 19677.799 408.05887 0 3687.692 -2.7938604 - 9650 17480.971 774.1855 0 3687.6806 0.59827043 - 9700 17799.126 721.50817 0 3688.0292 44.387928 - 9750 20443.384 280.16837 0 3687.399 3.0619324 - 9800 20545.255 263.40108 0 3687.6102 3.6229381 - 9850 20722.819 233.57142 0 3687.3745 0.86462694 - 9900 21128.462 165.09767 0 3686.508 -6.9636843 - 9950 21343.307 130.46714 0 3687.685 -9.7382705 - 10000 20623.887 250.37866 0 3687.6932 2.7529835 -Loop time of 2.27157 on 1 procs for 10000 steps with 81 atoms - -Performance: 38035.351 tau/day, 4402.240 timesteps/s -99.4% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.092926 | 0.092926 | 0.092926 | 0.0 | 4.09 -Neigh | 0.076362 | 0.076362 | 0.076362 | 0.0 | 3.36 -Comm | 0.0069691 | 0.0069691 | 0.0069691 | 0.0 | 0.31 -Output | 0.0037444 | 0.0037444 | 0.0037444 | 0.0 | 0.16 -Modify | 2.0832 | 2.0832 | 2.0832 | 0.0 | 91.71 -Other | | 0.00841 | | | 0.37 - -Nlocal: 81 ave 81 max 81 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 62 ave 62 max 62 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 905 ave 905 max 905 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 905 -Ave neighs/atom = 11.17284 -Neighbor list builds = 991 -Dangerous builds = 927 -Total wall time: 0:00:02 diff --git a/examples/rigid/log.20Mar22.rigid.poems.g++.4 b/examples/rigid/log.20Mar22.rigid.poems.g++.4 deleted file mode 100644 index 7e651a7aaff..00000000000 --- a/examples/rigid/log.20Mar22.rigid.poems.g++.4 +++ /dev/null @@ -1,328 +0,0 @@ -LAMMPS (17 Feb 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid -Reading data file ... - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 81 atoms - read_data CPU = 0.001 seconds - -velocity all create 100.0 4928459 - -# 1 chain of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 36 45 -10 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 -1 clusters, 9 bodies, 8 joints, 81 atoms - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 - -#dump 1 all atom 50 dump.rigid.poems - -#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 - -#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 - -timestep 0.0001 -thermo 50 -run 10000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- fix poems command: - -@Article{Mukherjee08, - author = {R. M. Mukherjee, P. S. Crozier, S. J. Plimpton, K. S. Anderson}, - title = {Substructured molecular dynamics using multibody dynamics algorithms}, - journal = {Intl.~J.~Non-linear Mechanics}, - year = 2008, - volume = 43, - pages = {1045--1055} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 18 18 18 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.514 | 3.545 | 3.639 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 217.7783 3430.3907 0 3466.6871 -2.7403788 - 50 13679.637 1404.2468 0 3684.1863 12.446066 - 100 16777.225 888.87665 0 3685.0808 -31.828677 - 150 19595.365 418.45042 0 3684.3446 40.709078 - 200 18524.188 596.47273 0 3683.8375 -0.8159371 - 250 21015.789 180.96521 0 3683.5967 -10.042469 - 300 20785.513 219.25314 0 3683.5053 2.6452719 - 350 21072.46 171.2554 0 3683.3321 7.0609024 - 400 19956.414 356.36381 0 3682.4328 19.320259 - 450 20724.42 227.73284 0 3681.8028 8.1259249 - 500 20152.578 322.71466 0 3681.4777 5.4929878 - 550 20017.022 345.29701 0 3681.4673 5.4661666 - 600 17897.743 698.72196 0 3681.6791 3.2854742 - 650 17297.758 796.60256 0 3679.5623 15.191113 - 700 18581.934 584.29715 0 3681.2861 5.1588289 - 750 21774.158 52.821062 0 3681.8474 -10.775664 - 800 21604.055 81.188546 0 3681.8644 -3.2045742 - 850 17821.483 711.53827 0 3681.7854 7.4384281 - 900 21033.292 175.98127 0 3681.5299 -16.345167 - 950 20968.166 186.59847 0 3681.2929 -2.330456 - 1000 20490.66 266.19374 0 3681.3037 11.787982 - 1050 20222.396 310.94072 0 3681.34 -8.3459539 - 1100 21321.687 127.61533 0 3681.2299 -1.2184716 - 1150 20849.582 206.01696 0 3680.9472 -0.86699115 - 1200 21815.003 45.317409 0 3681.1512 1.5988314 - 1250 18655.437 572.41453 0 3681.654 10.064083 - 1300 20780.781 217.36511 0 3680.8286 6.0538606 - 1350 20558.971 254.36489 0 3680.8601 -3.6773868 - 1400 21485.03 99.812843 0 3680.6511 -16.185479 - 1450 21771.107 52.159652 0 3680.6775 -2.4756656 - 1500 21520.949 93.503872 0 3680.3286 2.1023574 - 1550 21351.419 121.68131 0 3680.2511 5.5159875 - 1600 20778.804 216.92191 0 3680.0559 15.089203 - 1650 21477.636 100.21877 0 3679.8247 -1.104524 - 1700 18501.329 596.48084 0 3680.0357 -15.679806 - 1750 18563.639 587.34841 0 3681.2882 33.532316 - 1800 19110.174 494.82524 0 3679.8543 18.024079 - 1850 21364.178 119.23767 0 3679.9339 2.5290075 - 1900 20146.588 322.15506 0 3679.9197 5.7317368 - 1950 20692.674 231.25288 0 3680.0319 4.2977982 - 2000 20943.904 189.11229 0 3679.7629 -22.643749 - 2050 19667.815 401.87016 0 3679.8394 3.6240972 - 2100 20280.109 299.81759 0 3679.8357 7.4803647 - 2150 19181.146 483.63975 0 3680.4974 22.634167 - 2200 21301.194 130.53171 0 3680.7308 4.7072523 - 2250 20484.79 266.99736 0 3681.1291 -8.6583002 - 2300 18648.002 573.09962 0 3681.1 -5.2548835 - 2350 21515.851 95.225745 0 3681.2009 -9.3875216 - 2400 21462.37 104.21272 0 3681.2744 -29.459857 - 2450 20108.034 330.94394 0 3682.2829 35.37058 - 2500 20771.818 220.42545 0 3682.3951 -12.318936 - 2550 20502.815 265.09577 0 3682.2316 -22.726822 - 2600 21462.006 105.2733 0 3682.2744 -10.180394 - 2650 21009.656 180.72738 0 3682.3367 4.9580828 - 2700 18680.012 569.37179 0 3682.7071 21.114114 - 2750 21256.19 139.42201 0 3682.1203 -7.4744399 - 2800 21552.267 90.071446 0 3682.1159 -6.2906304 - 2850 20879.958 202.00905 0 3682.0021 0.57990903 - 2900 19018.645 512.35214 0 3682.1262 13.883084 - 2950 19819.365 378.55747 0 3681.785 -0.7348943 - 3000 20269.229 303.35149 0 3681.5563 6.3088075 - 3050 19236.727 475.99457 0 3682.1158 -10.703575 - 3100 18391.55 616.96976 0 3682.2281 9.850079 - 3150 20258.563 305.82076 0 3682.248 7.1951283 - 3200 20716.384 229.15502 0 3681.8856 2.9042294 - 3250 18662.237 572.0784 0 3682.4512 9.2108597 - 3300 19162.278 488.60646 0 3682.3195 3.3306562 - 3350 21235.679 142.98279 0 3682.2626 0.29397483 - 3400 17677.053 736.09247 0 3682.2679 32.75269 - 3450 20852.392 206.65618 0 3682.0548 -4.8319056 - 3500 21182.918 151.46754 0 3681.9539 -5.6330382 - 3550 20589.85 250.40724 0 3682.049 12.582133 - 3600 20973.659 186.28043 0 3681.8903 10.935266 - 3650 17838.632 707.92145 0 3681.0268 -17.200926 - 3700 21538.002 92.744409 0 3682.4114 -0.72124229 - 3750 21390.294 117.90865 0 3682.9576 -7.8431786 - 3800 17921.046 696.50311 0 3683.344 -9.4641531 - 3850 20356.471 290.22624 0 3682.9715 2.4593463 - 3900 20374.077 287.10249 0 3682.782 -1.9519082 - 3950 20563.915 255.29993 0 3682.619 -6.124649 - 4000 20991.467 184.76183 0 3683.3397 1.8954961 - 4050 17805.623 716.24698 0 3683.8509 -20.454944 - 4100 19916.389 363.86301 0 3683.2611 -0.27912557 - 4150 19221.623 480.01232 0 3683.6161 -11.562492 - 4200 20526.82 261.78571 0 3682.9224 -3.9522917 - 4250 20922.813 196.1799 0 3683.3154 0.11947446 - 4300 19956.66 357.78133 0 3683.8914 19.156093 - 4350 19735.73 394.45981 0 3683.7482 14.865775 - 4400 21702.656 67.099805 0 3684.2092 -13.502538 - 4450 18163.055 656.97231 0 3684.1482 -0.6243111 - 4500 17477.718 771.25976 0 3684.2127 -0.4664004 - 4550 20676.507 238.19814 0 3684.2827 -19.444969 - 4600 17322.922 796.77058 0 3683.9242 27.003966 - 4650 11905.158 1704.9151 0 3689.1082 15.574169 - 4700 18689.079 569.80982 0 3684.6563 -14.67311 - 4750 19821.745 381.01914 0 3684.6433 5.0436795 - 4800 20621.335 247.96269 0 3684.8518 -16.407263 - 4850 21923.814 30.965964 0 3684.935 -13.418244 - 4900 18840.555 544.41538 0 3684.5079 11.005357 - 4950 15366.601 1124.2481 0 3685.3482 17.412375 - 5000 18274.314 639.01311 0 3684.732 5.3261109 - 5050 21173.687 155.83673 0 3684.7845 5.4056809 - 5100 21738.219 61.75201 0 3684.7885 -2.631945 - 5150 16597.949 918.84841 0 3685.1732 -10.124101 - 5200 20752.758 225.95919 0 3684.7522 -5.2441372 - 5250 17652.088 741.2645 0 3683.2793 2.0080739 - 5300 19907.523 366.53115 0 3684.4516 8.4266792 - 5350 20104.189 334.14522 0 3684.8433 17.21925 - 5400 21499.848 101.71631 0 3685.0243 -6.1103541 - 5450 21203.533 151.14574 0 3685.068 -5.9468503 - 5500 21076.513 172.45652 0 3685.2088 5.1418181 - 5550 20158.398 325.56609 0 3685.2992 -1.6486034 - 5600 20787.836 221.19563 0 3685.835 -10.66805 - 5650 19687.154 404.77204 0 3685.9644 -23.49128 - 5700 20419.311 282.58328 0 3685.8017 -0.52808211 - 5750 19738.522 395.95893 0 3685.7126 1.3889817 - 5800 18300.025 635.66905 0 3685.6732 23.490447 - 5850 20585.004 255.02032 0 3685.8543 -0.20699939 - 5900 20373.839 290.15881 0 3685.7987 -7.9712187 - 5950 18163.832 659.91192 0 3687.2173 5.4494586 - 6000 21049.247 177.43029 0 3685.6382 2.9138342 - 6050 21239.803 145.77613 0 3685.7433 -1.4927769 - 6100 20686.361 237.86454 0 3685.5913 -0.95516297 - 6150 20461.754 275.31546 0 3685.6079 -3.4166412 - 6200 19264.208 474.73017 0 3685.4316 11.750757 - 6250 21180.813 155.31746 0 3685.4529 2.8188219 - 6300 21047.543 177.4394 0 3685.3632 1.8641486 - 6350 20232.576 313.17716 0 3685.2731 2.8150209 - 6400 20185.616 321.33454 0 3685.6038 -3.8697311 - 6450 18969.632 523.95865 0 3685.5639 0.6725512 - 6500 17592.574 753.49959 0 3685.5952 -1.2557393 - 6550 21279.049 138.42524 0 3684.9335 -1.208945 - 6600 21408.457 116.4143 0 3684.4904 -1.5332953 - 6650 19758.218 391.17316 0 3684.2096 1.8511312 - 6700 20766.943 223.44631 0 3684.6036 -2.3672623 - 6750 20399.631 284.09914 0 3684.0377 -5.4089876 - 6800 21296.628 135.14662 0 3684.5847 -3.8442549 - 6850 20641.481 244.4451 0 3684.692 1.4020639 - 6900 20852.81 209.23009 0 3684.6984 1.8512104 - 6950 20940.555 194.66882 0 3684.7614 -6.554676 - 7000 19496.988 435.28199 0 3684.78 -15.120269 - 7050 19796.829 385.04227 0 3684.5138 -4.1068804 - 7100 19945.264 360.42431 0 3684.635 -4.0629042 - 7150 19431.123 446.12911 0 3684.6497 -6.8321751 - 7200 16864.851 873.80043 0 3684.6089 14.309069 - 7250 20438.75 277.85982 0 3684.3181 -11.41223 - 7300 17688.684 734.01576 0 3682.1298 35.938373 - 7350 21573.419 88.63421 0 3684.204 -3.9032749 - 7400 21198.486 150.72249 0 3683.8034 -7.1477117 - 7450 20586.708 252.93928 0 3684.0572 -7.6634645 - 7500 21815.377 48.180377 0 3684.0765 0.97457507 - 7550 17791.352 718.87564 0 3684.101 28.248235 - 7600 21828.874 45.928597 0 3684.0742 -0.25814944 - 7650 20827.961 212.35674 0 3683.6835 -3.4083384 - 7700 21319.176 130.43547 0 3683.6315 -12.434856 - 7750 20127.904 328.69643 0 3683.3471 -16.975711 - 7800 21741.772 59.679206 0 3683.3078 3.6261863 - 7850 19612.334 414.37418 0 3683.0964 1.3763274 - 7900 20071.318 337.74624 0 3682.9658 -0.40982763 - 7950 17925.664 695.29582 0 3682.9065 17.104439 - 8000 19125.978 492.76383 0 3680.4268 10.807662 - 8050 20233.848 310.42681 0 3682.7347 13.386237 - 8100 20551.619 257.86699 0 3683.1368 -13.97515 - 8150 21578.323 86.88362 0 3683.2708 -9.6811587 - 8200 21154.833 157.72897 0 3683.5344 0.62312375 - 8250 21321.143 129.83967 0 3683.3636 1.9536438 - 8300 21041.696 176.04177 0 3682.9911 4.7475567 - 8350 19883.39 369.32649 0 3683.2247 -7.0959328 - 8400 21626.067 79.062992 0 3683.4075 -14.919059 - 8450 21375.201 120.86836 0 3683.4019 -5.3461514 - 8500 20281.059 303.10304 0 3683.2796 3.7975093 - 8550 21170.533 154.48432 0 3682.9065 -1.1568561 - 8600 17754.931 724.00158 0 3683.1568 14.15254 - 8650 20685.478 235.65879 0 3683.2385 -5.2694179 - 8700 21489.165 101.90509 0 3683.4326 -4.2510612 - 8750 21106.682 165.41638 0 3683.1968 -3.9186708 - 8800 19149.516 491.5843 0 3683.1702 -11.419849 - 8850 21451.865 108.1814 0 3683.4923 -7.8256219 - 8900 19567.4 421.81206 0 3683.0454 -0.71997056 - 8950 20934.097 194.48033 0 3683.4965 -7.0106879 - 9000 18531.559 595.25957 0 3683.8528 3.7449399 - 9050 18868.821 537.22549 0 3682.029 9.9926092 - 9100 19972.527 354.73119 0 3683.4858 -0.30871263 - 9150 19641.651 409.18618 0 3682.7947 -1.3036238 - 9200 20019.08 346.19657 0 3682.7099 6.7425386 - 9250 19259.286 473.04973 0 3682.9308 -24.120659 - 9300 21597.757 82.971857 0 3682.598 -13.748483 - 9350 19348.379 457.23576 0 3681.9656 3.1571402 - 9400 19129.588 493.35235 0 3681.617 8.6293783 - 9450 20337.025 291.20959 0 3680.7138 6.8590795 - 9500 20581.788 249.65891 0 3679.9569 -18.892836 - 9550 19482.069 433.0077 0 3680.0192 23.029778 - 9600 19182.794 482.96871 0 3680.101 -11.081731 - 9650 20086.771 332.5311 0 3680.3263 -18.939681 - 9700 20274.046 300.98818 0 3679.9959 6.7538762 - 9750 18743.595 555.08045 0 3679.0129 8.2757138 - 9800 19464.311 435.66288 0 3679.7148 7.0528759 - 9850 21249.848 138.27382 0 3679.9152 -10.847402 - 9900 21156.214 153.84621 0 3679.8819 -7.8359674 - 9950 21643.134 72.547515 0 3679.7365 -10.507744 - 10000 19587.948 414.64942 0 3679.3075 6.1173553 -Loop time of 2.36879 on 4 procs for 10000 steps with 81 atoms - -Performance: 36474.344 tau/day, 4221.568 timesteps/s -99.2% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.005348 | 0.024925 | 0.056071 | 12.2 | 1.05 -Neigh | 0.0075012 | 0.022046 | 0.043933 | 9.3 | 0.93 -Comm | 0.13135 | 0.16461 | 0.1917 | 5.9 | 6.95 -Output | 0.0036298 | 0.004271 | 0.0056384 | 1.2 | 0.18 -Modify | 2.1147 | 2.1322 | 2.1418 | 0.7 | 90.01 -Other | | 0.02072 | | | 0.87 - -Nlocal: 20.25 ave 81 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 -Nghost: 41 ave 78 max 11 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Neighs: 193.5 ave 774 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 774 -Ave neighs/atom = 9.5555556 -Neighbor list builds = 989 -Dangerous builds = 915 -Total wall time: 0:00:02 diff --git a/examples/rigid/log.20Mar22.rigid.poems2.g++.1 b/examples/rigid/log.20Mar22.rigid.poems2.g++.1 deleted file mode 100644 index 57f2040a676..00000000000 --- a/examples/rigid/log.20Mar22.rigid.poems2.g++.1 +++ /dev/null @@ -1,330 +0,0 @@ -LAMMPS (17 Feb 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid -Reading data file ... - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 81 atoms - read_data CPU = 0.000 seconds - -velocity all create 100.0 4928459 - -# 2 chains of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 37 45 -9 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -#fix 1 all poems group clump1 clump2 clump3 clump4 -#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 -fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 -2 clusters, 9 bodies, 7 joints, 81 atoms - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 - -#dump 1 all atom 50 dump.rigid.poems2 - -#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 - -#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 - -timestep 0.0001 -thermo 50 -run 10000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- fix poems command: - -@Article{Mukherjee08, - author = {R. M. Mukherjee, P. S. Crozier, S. J. Plimpton, K. S. Anderson}, - title = {Substructured molecular dynamics using multibody dynamics algorithms}, - journal = {Intl.~J.~Non-linear Mechanics}, - year = 2008, - volume = 43, - pages = {1045--1055} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 18 18 18 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.666 | 3.666 | 3.666 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 196.00047 3632.2347 0 3668.5311 -2.7403788 - 50 12774.759 1538.7382 0 3904.4344 18.086359 - 100 19803.641 237.21132 0 3904.5523 -3.1528278 - 150 20259.6 152.62072 0 3904.3985 -4.6173524 - 200 20705.978 69.977442 0 3904.4178 9.0928158 - 250 19552.211 283.50525 0 3904.285 15.670465 - 300 19266.324 333.5792 0 3901.4169 7.2119197 - 350 20738.325 63.738945 0 3904.1694 -23.03999 - 400 20616.682 86.082444 0 3903.9864 -13.783584 - 450 19831.326 230.13858 0 3902.6063 0.42074361 - 500 20365.825 131.47231 0 3902.9213 0.6921524 - 550 20794.102 52.163238 0 3902.9229 4.5895354 - 600 20853.873 40.899172 0 3902.7275 2.3593042 - 650 19255.802 336.29509 0 3902.1844 10.341742 - 700 18526.969 471.02462 0 3901.9448 -0.61898691 - 750 18960.662 391.26068 0 3902.4944 12.04731 - 800 20142.432 172.05177 0 3902.1317 4.6838621 - 850 19932.48 210.71175 0 3901.9118 3.4716043 - 900 20243.528 153.13972 0 3901.9411 3.6490762 - 950 20388.132 126.88722 0 3902.4671 -4.4518463 - 1000 20076.333 184.61915 0 3902.4586 -2.272315 - 1050 20859.506 39.696993 0 3902.5684 6.45166 - 1100 15284.661 1072.1908 0 3902.6836 21.194042 - 1150 19658.317 261.99809 0 3902.4272 -2.874422 - 1200 20767.681 56.717094 0 3902.5839 -34.817444 - 1250 20625.583 82.586399 0 3902.1388 11.697329 - 1300 20690.013 71.006478 0 3902.4903 -29.292777 - 1350 20936.019 26.022786 0 3903.0634 1.0316025 - 1400 19753.559 244.81785 0 3902.8844 6.7138514 - 1450 15690.149 998.342 0 3903.9252 48.124557 - 1500 20234.455 155.92516 0 3903.0465 13.17221 - 1550 20779.631 55.063009 0 3903.1428 -2.639045 - 1600 20642.753 80.233905 0 3902.9659 -2.4688467 - 1650 18785.696 423.90402 0 3902.7365 -5.6466663 - 1700 20965.076 20.760444 0 3903.182 -0.45364296 - 1750 18935.406 396.96067 0 3903.5173 25.913302 - 1800 20581.559 91.756972 0 3903.1567 3.8217234 - 1850 20616.946 85.184849 0 3903.1378 4.1907972 - 1900 16602.053 828.40949 0 3902.8637 -0.49505122 - 1950 20175.526 166.53362 0 3902.7421 5.603825 - 2000 20261.924 150.39322 0 3902.6014 -1.196958 - 2050 20170.339 167.40504 0 3902.6531 -0.80849882 - 2100 19820.132 231.26755 0 3901.6624 3.1476607 - 2150 20666.19 75.838461 0 3902.9106 0.53899287 - 2200 19873.51 222.53286 0 3902.8124 7.9310276 - 2250 18548.063 467.69698 0 3902.5235 16.905356 - 2300 20616.61 84.762399 0 3902.6531 -6.7872951 - 2350 18167.738 538.13635 0 3902.5322 -11.458285 - 2400 20120.227 177.01954 0 3902.9875 -1.2593018 - 2450 20436.599 118.32469 0 3902.8801 -6.5989174 - 2500 18919.923 400.26361 0 3903.9531 32.37476 - 2550 19675.809 259.77151 0 3903.4398 19.437327 - 2600 19739.842 247.86388 0 3903.3901 -7.519784 - 2650 20557.026 96.530313 0 3903.387 0.60211646 - 2700 20666.602 76.099892 0 3903.2484 0.16825503 - 2750 20924.585 28.453883 0 3903.3771 2.4227171 - 2800 20360.659 132.8596 0 3903.352 4.1440877 - 2850 20783.475 54.518625 0 3903.3102 -0.57312067 - 2900 20456.181 115.03745 0 3903.2191 -20.118887 - 2950 20779.493 55.321394 0 3903.3756 -0.26783079 - 3000 20011.867 197.30216 0 3903.2035 -1.4704201 - 3050 20741.875 62.208723 0 3903.2966 -7.5432815 - 3100 21001.754 14.148298 0 3903.362 2.9676438 - 3150 20244.086 154.44639 0 3903.3512 -1.9071213 - 3200 20639.615 81.136426 0 3903.2873 1.4826467 - 3250 20735.244 63.529571 0 3903.3895 2.1127055 - 3300 20142.891 173.22282 0 3903.3878 4.7739415 - 3350 19963.765 206.21899 0 3903.2126 5.5410771 - 3400 16628.667 824.13627 0 3903.519 36.087673 - 3450 19228.218 342.81569 0 3903.5968 3.1057274 - 3500 19759.293 244.57876 0 3903.707 2.2339557 - 3550 19853.21 227.06362 0 3903.584 -1.0882119 - 3600 19673.516 260.64854 0 3903.8923 -10.63775 - 3650 19619.238 270.5393 0 3903.7316 -6.3746003 - 3700 20756.865 59.790243 0 3903.6542 -8.3015766 - 3750 20265.025 150.47347 0 3903.2559 -5.7284695 - 3800 20944.683 24.669276 0 3903.3142 -0.070552298 - 3850 19344.831 320.59492 0 3902.971 13.040749 - 3900 19978.209 203.00247 0 3902.6708 0.15638133 - 3950 19864.118 224.19359 0 3902.734 0.453229 - 4000 17606.216 642.71493 0 3903.1252 -12.656002 - 4050 18017.895 566.54102 0 3903.1883 12.133906 - 4100 20092.963 182.17593 0 3903.095 7.7445947 - 4150 20555.337 96.395074 0 3902.939 -6.5429752 - 4200 20709.781 67.869199 0 3903.0138 -2.8653003 - 4250 18956.203 392.20748 0 3902.6155 -1.6249728 - 4300 17816.204 603.72704 0 3903.0241 23.089239 - 4350 18979.742 388.04678 0 3902.8138 3.2511108 - 4400 20272.085 148.82367 0 3902.9135 1.9518268 - 4450 18820.003 417.74789 0 3902.9337 6.3979299 - 4500 19991.936 200.50131 0 3902.7117 3.5118553 - 4550 20915.092 29.663898 0 3902.8291 -2.3174641 - 4600 20690.37 71.125087 0 3902.6752 -12.008575 - 4650 18893.76 404.50849 0 3903.3529 15.006184 - 4700 18611.123 456.1263 0 3902.6306 -5.3574892 - 4750 20497.821 106.5856 0 3902.4784 0.85039837 - 4800 20803.214 50.120522 0 3902.5675 3.8610873 - 4850 18849.598 411.72635 0 3902.3927 9.2029058 - 4900 18121.714 546.68042 0 3902.5533 9.4522272 - 4950 20377.499 128.99323 0 3902.6041 5.3825395 - 5000 20686.114 72.039749 0 3902.8016 -5.706271 - 5050 20180.449 165.51368 0 3902.634 -16.418461 - 5100 20274.947 148.36657 0 3902.9864 -5.6668309 - 5150 18042.324 560.74137 0 3901.9125 3.6791541 - 5200 20794.666 52.204446 0 3903.0685 -1.4517721 - 5250 19073.55 371.18834 0 3903.3272 -13.457439 - 5300 20821.412 47.364313 0 3903.1813 2.258098 - 5350 20583.073 91.271191 0 3902.9513 5.4323985 - 5400 20490.967 108.41184 0 3903.0353 4.122905 - 5450 18141.79 543.66874 0 3903.2594 -0.19951075 - 5500 20274.012 148.55528 0 3903.002 5.0489974 - 5550 17806.237 605.43454 0 3902.8858 43.80619 - 5600 20999.825 14.341937 0 3903.1983 1.0879933 - 5650 20930.929 27.025347 0 3903.1234 -7.0860209 - 5700 20677.725 73.853093 0 3903.0614 2.6864775 - 5750 20521.264 102.87509 0 3903.1092 2.6940548 - 5800 20792.571 52.596021 0 3903.0721 1.2910217 - 5850 20518.674 103.26595 0 3903.0204 -9.2547271 - 5900 18417.885 491.66696 0 3902.3865 -12.049357 - 5950 17243.837 709.37858 0 3902.6817 -6.2357188 - 6000 20262.525 149.56918 0 3901.8885 -0.28964823 - 6050 19883.554 219.14043 0 3901.2801 2.3071707 - 6100 16548.178 838.47869 0 3902.956 -11.715644 - 6150 19601.177 272.14674 0 3901.9944 -0.9008056 - 6200 20499.796 106.2363 0 3902.4949 0.79071424 - 6250 19601.106 272.50139 0 3902.3359 -1.9306693 - 6300 17210.685 712.70535 0 3899.8692 4.8890923 - 6350 19911.896 214.91041 0 3902.2985 12.691129 - 6400 18834.642 411.87123 0 3899.7678 -1.9447856 - 6450 20216.311 158.39781 0 3902.1591 2.6009109 - 6500 20452.025 114.97122 0 3902.3832 0.14644416 - 6550 19142.589 357.34097 0 3902.2649 2.8968485 - 6600 20412.915 122.08784 0 3902.2573 3.1343105 - 6650 17317.867 699.39994 0 3906.4123 42.25563 - 6700 20479.771 109.8036 0 3902.3537 1.3520625 - 6750 20306.902 142.12484 0 3902.6623 2.2032106 - 6800 20755.367 58.994834 0 3902.5814 -0.90518094 - 6850 20471.259 111.7197 0 3902.6936 1.5799331 - 6900 20702.025 69.15032 0 3902.8586 9.3910371 - 6950 20477.695 110.34414 0 3902.5099 1.8181164 - 7000 20560.727 95.057704 0 3902.5998 -15.686006 - 7050 20336.675 136.39386 0 3902.4448 1.3704327 - 7100 20757.399 58.950153 0 3902.913 -6.4250981 - 7150 20870.958 38.095649 0 3903.088 -4.1962169 - 7200 20706.869 68.489134 0 3903.0944 2.8322659 - 7250 20386.713 127.7432 0 3903.0604 6.0287391 - 7300 18391.773 497.21001 0 3903.0939 19.202343 - 7350 20178.898 166.4993 0 3903.3322 1.5682417 - 7400 16858.704 781.78682 0 3903.7691 21.317514 - 7450 17509.513 660.71963 0 3903.2221 -5.9456143 - 7500 19974.601 204.20412 0 3903.2043 -0.69202711 - 7550 20917.053 29.73415 0 3903.2626 -3.9962577 - 7600 20923.518 28.482703 0 3903.2083 -1.9016251 - 7650 20549.528 97.630612 0 3903.0987 3.5512257 - 7700 20861.441 39.903885 0 3903.1337 2.4426264 - 7750 18843.349 413.64461 0 3903.1537 2.677739 - 7800 20616.054 85.214364 0 3903.0021 3.9639004 - 7850 16478.851 851.93376 0 3903.5728 7.3763128 - 7900 20312.115 141.35103 0 3902.8539 4.6707271 - 7950 20389.623 127.16589 0 3903.0219 3.4414001 - 8000 20452.117 115.30715 0 3902.7362 -1.0162528 - 8050 20857.093 40.791886 0 3903.2164 -15.150068 - 8100 19817.543 233.4997 0 3903.415 0.89346046 - 8150 18649.521 449.9112 0 3903.5262 -0.40053588 - 8200 19619.276 270.37616 0 3903.5754 5.5161492 - 8250 20393.176 127.01336 0 3903.5275 2.122613 - 8300 19145.912 358.00424 0 3903.5435 3.863924 - 8350 19636.311 267.17226 0 3903.5262 -7.1496084 - 8400 19086.332 368.86693 0 3903.3729 7.0968952 - 8450 19494.416 292.89527 0 3902.9723 3.1750935 - 8500 20041.919 191.77756 0 3903.244 0.95215503 - 8550 20357.561 133.15478 0 3903.0736 -0.14020152 - 8600 16998.797 756.07003 0 3903.9954 -16.724408 - 8650 20853.26 41.386996 0 3903.1017 -3.2612965 - 8700 20767.768 57.360884 0 3903.2438 1.1157649 - 8750 20752.546 60.106518 0 3903.1705 0.39130547 - 8800 20574.407 92.99798 0 3903.0734 0.61728166 - 8850 20326.99 138.94203 0 3903.1995 -1.9434522 - 8900 17408.108 679.53222 0 3903.2559 21.935371 - 8950 20471.21 112.2721 0 3903.2368 1.8142747 - 9000 19129.591 360.35257 0 3902.8694 4.5786395 - 9050 20439.668 117.89541 0 3903.0191 2.5585685 - 9100 20780.375 54.788664 0 3903.0062 3.8312459 - 9150 19904.559 216.61504 0 3902.6445 12.150414 - 9200 20961.295 21.52065 0 3903.2419 -0.2120699 - 9250 19315.252 326.44175 0 3903.3402 -19.740867 - 9300 20653.002 78.77764 0 3903.4076 -7.8068233 - 9350 18961.572 391.20947 0 3902.6117 -12.660843 - 9400 16262.179 892.67633 0 3904.191 22.2435 - 9450 17064.394 743.33301 0 3903.406 36.139436 - 9500 18075.588 555.06436 0 3902.3954 24.598176 - 9550 20487.738 109.06287 0 3903.0884 2.6320759 - 9600 20358.609 133.36993 0 3903.4828 0.76449113 - 9650 19849.022 228.46312 0 3904.208 9.5547064 - 9700 20448.112 116.8757 0 3903.5632 -1.0845697 - 9750 20472.78 112.51661 0 3903.7722 -0.30676738 - 9800 19491.99 293.35361 0 3902.9814 -20.10857 - 9850 19895.603 218.42479 0 3902.7957 -0.18235641 - 9900 19704.336 254.55068 0 3903.5019 14.553184 - 9950 17689.462 627.9788 0 3903.805 4.9918088 - 10000 20184.205 165.29396 0 3903.1097 2.9472364 -Loop time of 2.2898 on 1 procs for 10000 steps with 81 atoms - -Performance: 37732.583 tau/day, 4367.197 timesteps/s -99.2% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.053341 | 0.053341 | 0.053341 | 0.0 | 2.33 -Neigh | 0.056174 | 0.056174 | 0.056174 | 0.0 | 2.45 -Comm | 0.0087028 | 0.0087028 | 0.0087028 | 0.0 | 0.38 -Output | 0.0036774 | 0.0036774 | 0.0036774 | 0.0 | 0.16 -Modify | 2.1598 | 2.1598 | 2.1598 | 0.0 | 94.32 -Other | | 0.008128 | | | 0.35 - -Nlocal: 81 ave 81 max 81 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 113 ave 113 max 113 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 582 ave 582 max 582 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 582 -Ave neighs/atom = 7.1851852 -Neighbor list builds = 993 -Dangerous builds = 950 -Total wall time: 0:00:02 diff --git a/examples/rigid/log.20Mar22.rigid.poems2.g++.4 b/examples/rigid/log.20Mar22.rigid.poems2.g++.4 deleted file mode 100644 index 89585cd1092..00000000000 --- a/examples/rigid/log.20Mar22.rigid.poems2.g++.4 +++ /dev/null @@ -1,330 +0,0 @@ -LAMMPS (17 Feb 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid -Reading data file ... - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 81 atoms - read_data CPU = 0.000 seconds - -velocity all create 100.0 4928459 - -# 2 chains of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 37 45 -9 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -#fix 1 all poems group clump1 clump2 clump3 clump4 -#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 -fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 -2 clusters, 9 bodies, 7 joints, 81 atoms - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 - -#dump 1 all atom 50 dump.rigid.poems2 - -#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 - -#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 - -timestep 0.0001 -thermo 50 -run 10000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- fix poems command: - -@Article{Mukherjee08, - author = {R. M. Mukherjee, P. S. Crozier, S. J. Plimpton, K. S. Anderson}, - title = {Substructured molecular dynamics using multibody dynamics algorithms}, - journal = {Intl.~J.~Non-linear Mechanics}, - year = 2008, - volume = 43, - pages = {1045--1055} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 18 18 18 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.514 | 3.545 | 3.639 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 196.00047 3632.2347 0 3668.5311 -2.7403788 - 50 12774.759 1538.7382 0 3904.4344 18.086358 - 100 19803.641 237.21132 0 3904.5523 -3.1528278 - 150 20259.6 152.62072 0 3904.3985 -4.6173524 - 200 20705.978 69.977039 0 3904.4174 9.0928122 - 250 19552.211 283.50525 0 3904.285 15.670466 - 300 19266.324 333.5792 0 3901.4169 7.2119197 - 350 20738.325 63.738945 0 3904.1694 -23.03999 - 400 20616.682 86.082444 0 3903.9864 -13.783584 - 450 19831.326 230.13858 0 3902.6063 0.42074361 - 500 20365.825 131.47271 0 3902.9217 0.69215592 - 550 20794.102 52.163238 0 3902.9229 4.5895354 - 600 20853.873 40.899172 0 3902.7275 2.3593042 - 650 19255.802 336.29509 0 3902.1844 10.341742 - 700 18526.969 471.02462 0 3901.9448 -0.61898691 - 750 18960.662 391.26068 0 3902.4944 12.04731 - 800 20142.432 172.05197 0 3902.1319 4.6838632 - 850 19932.48 210.71175 0 3901.9118 3.4716031 - 900 20243.528 153.13972 0 3901.9411 3.6490762 - 950 20388.132 126.88722 0 3902.4671 -4.4518463 - 1000 20076.333 184.61915 0 3902.4586 -2.272315 - 1050 20859.506 39.696993 0 3902.5684 6.45166 - 1100 15284.661 1072.1908 0 3902.6836 21.194042 - 1150 19658.317 261.99809 0 3902.4272 -2.8744219 - 1200 20767.681 56.717095 0 3902.5839 -34.817444 - 1250 20625.583 82.586198 0 3902.1386 11.697328 - 1300 20690.013 71.006478 0 3902.4903 -29.29278 - 1350 20936.019 26.022786 0 3903.0634 1.0316025 - 1400 19753.56 244.81784 0 3902.8844 6.7138497 - 1450 15690.149 998.34213 0 3903.9252 48.124569 - 1500 20234.455 155.92516 0 3903.0465 13.172207 - 1550 20779.631 55.063019 0 3903.1428 -2.6390455 - 1600 20642.753 80.233821 0 3902.9659 -2.4688431 - 1650 18785.698 423.90364 0 3902.7365 -5.6466892 - 1700 20965.076 20.760451 0 3903.182 -0.45366172 - 1750 18935.412 396.95958 0 3903.5173 25.913174 - 1800 20581.554 91.757912 0 3903.1567 3.8218442 - 1850 20616.949 85.184789 0 3903.1382 4.1907933 - 1900 16601.896 828.43849 0 3902.8638 -0.49468175 - 1950 20175.564 166.52646 0 3902.7421 5.6035728 - 2000 20262.525 150.28224 0 3902.6017 -1.1967705 - 2050 20168.994 167.65314 0 3902.6521 -0.80723928 - 2100 19810.955 232.96524 0 3901.6605 3.1936531 - 2150 20667.232 75.645145 0 3902.9103 0.54812734 - 2200 19863.772 224.34646 0 3902.8228 7.9294465 - 2250 18808.943 419.2084 0 3902.3461 14.344526 - 2300 20573.665 92.761842 0 3902.6999 -6.7671703 - 2350 19075.104 369.95414 0 3902.3809 -9.5353568 - 2400 20273.873 148.53775 0 3902.9586 -1.93796 - 2450 20087.769 182.30216 0 3902.2593 2.131796 - 2500 20711.602 67.530554 0 3903.0124 2.6280244 - 2550 19971.224 204.75926 0 3903.134 3.1760522 - 2600 20620.084 85.027145 0 3903.5612 -0.92888063 - 2650 19737.546 248.65474 0 3903.7559 -3.3218688 - 2700 20650.724 79.522243 0 3903.7303 -7.5918025 - 2750 19863.245 225.2505 0 3903.6292 9.2140221 - 2800 18992.457 386.73547 0 3903.8572 2.6244537 - 2850 18703.899 440.48356 0 3904.1685 14.561348 - 2900 17939.805 581.74599 0 3903.932 -8.0863089 - 2950 20867.516 39.38186 0 3903.7367 3.0985423 - 3000 19767.994 242.8847 0 3903.6243 1.5943109 - 3050 20397.448 126.31591 0 3903.6212 -0.14982775 - 3100 20978.114 19.126395 0 3903.9623 -9.6797253 - 3150 18303.556 513.8514 0 3903.3989 4.5940322 - 3200 19156.505 356.46608 0 3903.9671 10.071308 - 3250 17484.205 666.52199 0 3904.3377 -4.1641768 - 3300 18069.94 557.75947 0 3904.0447 11.868707 - 3350 20855.645 41.964632 0 3904.1212 5.4186293 - 3400 18011.986 568.76255 0 3904.3155 25.262783 - 3450 18669.69 446.92755 0 3904.2776 -4.194499 - 3500 20248.799 154.22147 0 3903.9991 3.9211572 - 3550 20226.024 158.64726 0 3904.2072 1.5299114 - 3600 20267.02 151.25631 0 3904.4082 -8.9821729 - 3650 20522.946 103.65382 0 3904.1994 -14.433796 - 3700 20892.319 35.294614 0 3904.2426 -21.264596 - 3750 19942.202 211.02993 0 3904.0304 -1.6428817 - 3800 20421.678 122.08118 0 3903.8734 1.7137935 - 3850 17899.53 588.82593 0 3903.5536 -24.450276 - 3900 20721.119 66.486999 0 3903.7312 -7.1772088 - 3950 20946.484 24.799445 0 3903.778 -0.4028037 - 4000 20985.362 17.608355 0 3903.7865 4.7522266 - 4050 19969.779 205.46466 0 3903.5719 18.941639 - 4100 20479.578 110.56561 0 3903.08 2.3715952 - 4150 18110.701 549.53348 0 3903.367 1.133321 - 4200 19321.098 325.58216 0 3903.5634 -3.7574942 - 4250 20734.436 63.87616 0 3903.5865 0.48350623 - 4300 19446.823 302.1727 0 3903.4362 4.0462392 - 4350 20494.669 108.1918 0 3903.501 2.9789077 - 4400 20379.244 129.61413 0 3903.5482 4.0881089 - 4450 19710.564 253.4251 0 3903.5295 5.3334683 - 4500 20744.753 61.785082 0 3903.406 4.0015409 - 4550 19948.024 208.76984 0 3902.8484 2.705423 - 4600 18367.368 502.69569 0 3904.0602 21.476471 - 4650 20559.367 96.133242 0 3903.4234 2.2549454 - 4700 20940.135 25.547808 0 3903.3505 -8.9042666 - 4750 20128.703 175.82088 0 3903.3584 -8.1450176 - 4800 20632.27 82.543887 0 3903.3347 -0.55649542 - 4850 19864.539 224.63792 0 3903.2563 7.1553461 - 4900 19332.037 323.15561 0 3903.1625 17.020214 - 4950 19055.575 373.68069 0 3902.4908 10.149457 - 5000 20219.484 159.21383 0 3903.5627 3.1806346 - 5050 17557.761 652.32864 0 3903.7659 10.733736 - 5100 20615.337 85.795304 0 3903.4503 -3.6035636 - 5150 20759.853 59.155843 0 3903.573 2.0152286 - 5200 20082.007 184.39375 0 3903.2839 -5.3745109 - 5250 18689.521 442.59842 0 3903.6208 -9.8911164 - 5300 20038.496 192.34221 0 3903.1749 -2.1437039 - 5350 19897.455 218.70142 0 3903.4154 0.64582116 - 5400 18732.385 434.21543 0 3903.1755 12.98676 - 5450 19831.487 230.79099 0 3903.2886 11.439958 - 5500 20079.89 184.6953 0 3903.1935 4.0906279 - 5550 20453.497 115.47128 0 3903.1559 7.8844436 - 5600 16673.041 815.52661 0 3903.1267 -20.17797 - 5650 19691.378 256.6412 0 3903.1928 3.7103317 - 5700 20345.743 135.29997 0 3903.0302 5.6373816 - 5750 20769.613 56.906603 0 3903.1312 -17.564762 - 5800 20713.369 67.38314 0 3903.1922 -5.340631 - 5850 20799.947 51.348865 0 3903.1909 -2.7827653 - 5900 19581.933 273.51588 0 3899.7997 12.347375 - 5950 20444.438 116.909 0 3902.9161 -0.74896654 - 6000 18970.948 389.99664 0 3903.1352 26.642912 - 6050 19414.753 307.13217 0 3902.4568 25.86316 - 6100 20780.042 54.586474 0 3902.7424 1.5387425 - 6150 20885.872 35.091585 0 3902.8456 -8.251884 - 6200 19825.81 231.40943 0 3902.8558 6.7196589 - 6250 20578.278 92.255994 0 3903.0481 -5.9647091 - 6300 20093.43 181.8699 0 3902.8754 -9.9906069 - 6350 20605.294 87.180289 0 3902.9755 -3.5643876 - 6400 19737.257 247.84828 0 3902.8958 -4.2783347 - 6450 19884.717 220.81633 0 3903.1714 3.8758905 - 6500 18719.372 436.94802 0 3903.4984 1.7865904 - 6550 20096.883 181.63346 0 3903.2784 2.395512 - 6600 20888.673 35.003062 0 3903.2758 2.7728947 - 6650 20437.85 118.16373 0 3902.9507 8.1456757 - 6700 19241.051 339.73065 0 3902.8882 13.740454 - 6750 20407.542 123.94326 0 3903.1177 7.6285942 - 6800 20536.785 99.976706 0 3903.0851 8.3496632 - 6850 20625.328 83.579677 0 3903.0849 6.5074992 - 6900 20705.37 68.944625 0 3903.2724 3.1905177 - 6950 18872.424 408.67134 0 3903.5647 6.2638845 - 7000 20072.762 186.18051 0 3903.3586 -22.780407 - 7050 20461.879 114.07495 0 3903.3117 -11.495523 - 7100 19811.566 234.50237 0 3903.3108 1.1212695 - 7150 20742.918 61.884088 0 3903.1651 -3.7907508 - 7200 20911.192 30.599903 0 3903.0429 -7.0262304 - 7250 20879.755 36.30274 0 3902.9241 -5.8018787 - 7300 20682.32 72.703261 0 3902.7626 -3.3446789 - 7350 19401.046 309.70672 0 3902.493 3.4836528 - 7400 20220.542 157.83897 0 3902.3838 2.3400031 - 7450 17691.193 625.47764 0 3901.6244 25.239568 - 7500 19745.294 245.02566 0 3901.5615 5.3622843 - 7550 19685.719 256.70983 0 3902.2133 3.4560563 - 7600 18830.192 415.10021 0 3902.1727 -0.10282681 - 7650 19613.136 270.18979 0 3902.2521 8.2241536 - 7700 20989.015 15.636879 0 3902.4915 1.2955204 - 7750 20301.583 142.90625 0 3902.4586 0.12548373 - 7800 18360.147 502.50342 0 3902.5307 17.117272 - 7850 20796.478 51.032537 0 3902.2321 -3.0993883 - 7900 20284.267 145.64296 0 3901.9887 -1.2682383 - 7950 20280.983 146.13471 0 3901.8723 3.5999841 - 8000 20915.869 28.730821 0 3902.0399 2.4987291 - 8050 20745.162 60.19981 0 3901.8964 4.0643481 - 8100 20509.039 103.70462 0 3901.6748 1.0771863 - 8150 20212.97 158.64893 0 3901.7916 3.0000215 - 8200 20323.463 138.25912 0 3901.8634 -1.2802945 - 8250 19997.284 198.37183 0 3901.5727 -2.6431964 - 8300 20138.402 171.75824 0 3901.092 1.7669897 - 8350 20367.568 130.22531 0 3901.9972 -1.2153731 - 8400 19945.534 208.35675 0 3901.9741 1.6021151 - 8450 20112.534 177.18642 0 3901.7298 2.2413008 - 8500 20686.7 71.116816 0 3901.9873 2.2888545 - 8550 18081.94 553.83586 0 3902.3432 7.8257937 - 8600 18320.081 505.67086 0 3898.2784 16.554878 - 8650 20235.305 154.43021 0 3901.709 3.1740823 - 8700 20355.413 132.22512 0 3901.746 4.3436482 - 8750 20087.188 182.11349 0 3901.9631 10.422134 - 8800 20400.795 124.09819 0 3902.0232 2.1179177 - 8850 20678.731 72.825797 0 3902.2204 -3.4491441 - 8900 20372.643 129.5072 0 3902.2189 -8.2166415 - 8950 20851.731 40.899364 0 3902.331 -5.8382839 - 9000 20318.076 139.61775 0 3902.2243 -4.1960802 - 9050 16879.415 776.53739 0 3902.3549 -14.429475 - 9100 19135.149 358.68223 0 3902.2284 -15.50479 - 9150 20689.556 70.939656 0 3902.339 -2.9876179 - 9200 19949.801 207.54882 0 3901.9564 6.4259245 - 9250 20207.027 160.2813 0 3902.3233 1.7402195 - 9300 20030.005 192.99466 0 3902.2548 5.300728 - 9350 19795.291 236.24003 0 3902.0347 5.8677745 - 9400 18232.093 526.18752 0 3902.501 19.344893 - 9450 18789.641 422.30568 0 3901.8687 -7.5185247 - 9500 16332.599 874.10423 0 3898.6597 16.241378 - 9550 18572.572 462.19972 0 3901.5649 -10.777359 - 9600 19859.645 223.32209 0 3901.0341 0.89631957 - 9650 19092.741 365.35768 0 3901.0504 6.7830005 - 9700 18391.154 495.72792 0 3901.4972 6.0683847 - 9750 17790.092 608.60997 0 3903.0714 8.2090184 - 9800 17681.783 628.99951 0 3903.4038 14.231747 - 9850 17804.412 605.54067 0 3902.654 22.308453 - 9900 19134.472 359.37911 0 3902.7999 8.5633158 - 9950 20099.055 180.28604 0 3902.3332 4.7905855 - 10000 20035.447 192.30744 0 3902.5754 1.8299201 -Loop time of 2.31994 on 4 procs for 10000 steps with 81 atoms - -Performance: 37242.315 tau/day, 4310.453 timesteps/s -99.4% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0052789 | 0.014781 | 0.038634 | 11.4 | 0.64 -Neigh | 0.0081228 | 0.016514 | 0.033404 | 7.7 | 0.71 -Comm | 0.12269 | 0.13668 | 0.14951 | 3.1 | 5.89 -Output | 0.0034489 | 0.0039413 | 0.0050811 | 1.1 | 0.17 -Modify | 2.1036 | 2.1312 | 2.1509 | 1.2 | 91.86 -Other | | 0.01685 | | | 0.73 - -Nlocal: 20.25 ave 36 max 0 min -Histogram: 1 0 0 0 0 1 1 0 0 1 -Nghost: 35.25 ave 47 max 24 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Neighs: 137.5 ave 252 max 0 min -Histogram: 1 0 0 1 0 0 0 0 1 1 - -Total # of neighbors = 550 -Ave neighs/atom = 6.7901235 -Neighbor list builds = 994 -Dangerous builds = 956 -Total wall time: 0:00:02 diff --git a/examples/rigid/log.20Mar22.rigid.poems3.g++.1 b/examples/rigid/log.20Mar22.rigid.poems3.g++.1 deleted file mode 100644 index b565d9f79d3..00000000000 --- a/examples/rigid/log.20Mar22.rigid.poems3.g++.1 +++ /dev/null @@ -1,329 +0,0 @@ -LAMMPS (17 Feb 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid -Reading data file ... - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 81 atoms - read_data CPU = 0.000 seconds - -velocity all create 100.0 4928459 - -# unconnected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 10 18 -9 atoms in group clump2 -group clump3 id <> 19 27 -9 atoms in group clump3 -group clump4 id <> 28 36 -9 atoms in group clump4 -group clump5 id <> 37 45 -9 atoms in group clump5 -group clump6 id <> 46 54 -9 atoms in group clump6 -group clump7 id <> 55 63 -9 atoms in group clump7 -group clump8 id <> 64 72 -9 atoms in group clump8 -group clump9 id <> 73 81 -9 atoms in group clump9 - -fix 1 all poems file unconnected-bodies.dat -WARNING: No joints between rigid bodies, use fix rigid instead (src/POEMS/fix_poems.cpp:1035) -9 clusters, 9 bodies, 0 joints, 81 atoms - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 - -#dump 1 all atom 50 dump.rigid.poems - -#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 - -#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 - -timestep 0.0001 -thermo 50 -run 10000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- fix poems command: - -@Article{Mukherjee08, - author = {R. M. Mukherjee, P. S. Crozier, S. J. Plimpton, K. S. Anderson}, - title = {Substructured molecular dynamics using multibody dynamics algorithms}, - journal = {Intl.~J.~Non-linear Mechanics}, - year = 2008, - volume = 43, - pages = {1045--1055} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 18 18 18 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.666 | 3.666 | 3.666 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 115.29439 5235.9179 0 5272.2142 -2.7403788 - 50 14910.686 571.71596 0 5265.8207 32.006226 - 100 16298.5 136.65142 0 5267.6607 16.443791 - 150 16682.639 17.488068 0 5269.43 14.900278 - 200 16733.955 1.3724268 0 5269.4692 14.569123 - 250 16738.877 -0.15250573 0 5269.4939 14.496287 - 300 16738.611 -0.05516662 0 5269.5077 14.495909 - 350 16738.515 -0.01744351 0 5269.5152 14.496329 - 400 16738.488 -0.0060096677 0 5269.5178 14.496497 - 450 16738.479 -0.0012712918 0 5269.5199 14.496575 - 500 16738.479 -0.00081070354 0 5269.5203 14.49658 - 550 16738.479 -0.00083205205 0 5269.5203 14.496577 - 600 16738.479 -0.0005835658 0 5269.5206 14.49658 - 650 16738.479 -0.00047227225 0 5269.5206 14.496583 - 700 16738.479 0 0 5269.521 14.496593 - 750 16738.479 0 0 5269.5211 14.496595 - 800 16738.479 0 0 5269.5211 14.496596 - 850 16738.479 0 0 5269.5211 14.496595 - 900 16738.479 0 0 5269.5212 14.496593 - 950 16738.485 -0.003532391 0 5269.5196 14.496546 - 1000 16738.609 -0.051135033 0 5269.5109 14.496098 - 1050 16737.381 0.32991002 0 5269.5055 14.525627 - 1100 16737.915 0.16210932 0 5269.5058 14.531848 - 1150 16738.726 -0.089235332 0 5269.5098 14.509768 - 1200 16738.49 -0.0075446298 0 5269.5169 14.510489 - 1250 16738.48 0 0 5269.5214 14.510585 - 1300 16738.48 0 0 5269.5214 14.510587 - 1350 16738.48 0 0 5269.5215 14.510588 - 1400 16738.48 -0.00044742303 0 5269.5211 14.510581 - 1450 16738.481 -0.0010975104 0 5269.5207 14.51057 - 1500 16738.481 -0.00057925965 0 5269.5211 14.510575 - 1550 16738.48 0 0 5269.5216 14.510582 - 1600 16738.48 0 0 5269.5216 14.510581 - 1650 16738.481 0 0 5269.5216 14.510581 - 1700 16738.481 0 0 5269.5217 14.510582 - 1750 16738.481 0 0 5269.5217 14.510583 - 1800 16738.481 0 0 5269.5217 14.510585 - 1850 16738.481 0 0 5269.5218 14.510585 - 1900 16738.481 0 0 5269.5218 14.510585 - 1950 16738.487 -0.0031700155 0 5269.5206 14.510534 - 2000 16738.514 -0.013238802 0 5269.5188 14.510401 - 2050 16738.578 -0.03654435 0 5269.5158 14.510155 - 2100 16738.656 -0.063182323 0 5269.5137 14.510082 - 2150 16738.63 -0.056004395 0 5269.5127 14.510096 - 2200 16738.579 -0.038415873 0 5269.5143 14.510273 - 2250 16738.538 -0.023709094 0 5269.516 14.510414 - 2300 16738.512 -0.013252539 0 5269.5182 14.510501 - 2350 16738.491 -0.0045593284 0 5269.5203 14.510598 - 2400 16738.482 -0.00052242487 0 5269.5217 14.510655 - 2450 16738.486 -0.0023245722 0 5269.5211 14.510627 - 2500 16738.491 -0.005189304 0 5269.5197 14.510606 - 2550 16738.604 -0.044988104 0 5269.5155 14.510185 - 2600 16738.446 0.00096754005 0 5269.5117 14.510521 - 2650 16732.887 1.753125 0 5269.5138 14.598792 - 2700 16738.784 -0.10629556 0 5269.5107 14.499176 - 2750 16734.136 1.359459 0 5269.5135 14.594678 - 2800 16738.608 -0.047184149 0 5269.5147 14.510254 - 2850 16738.509 -0.012527238 0 5269.5181 14.509344 - 2900 16738.487 -0.0026065529 0 5269.521 14.509512 - 2950 16738.498 -0.0082248532 0 5269.519 14.509457 - 3000 16738.683 -0.071294028 0 5269.514 14.509005 - 3050 16717.444 6.5874862 0 5269.4864 14.834144 - 3100 16657.654 25.431253 0 5269.5074 14.467824 - 3150 16739.322 -0.28964062 0 5269.497 13.658821 - 3200 16733.615 1.4969789 0 5269.487 11.998304 - 3250 16737.289 0.35071214 0 5269.4974 11.918931 - 3300 16732.493 1.8663821 0 5269.503 12.109003 - 3350 16738.717 -0.087719164 0 5269.5085 11.979747 - 3400 16738.586 -0.045267897 0 5269.5095 11.97972 - 3450 16738.662 -0.071274216 0 5269.5076 11.979564 - 3500 16738.853 -0.13644992 0 5269.5026 11.979658 - 3550 16729.612 2.7475277 0 5269.4774 12.195939 - 3600 16728.659 3.0596069 0 5269.4893 12.241248 - 3650 16738.923 -0.15949792 0 5269.5014 11.991857 - 3700 16738.76 -0.10695054 0 5269.5028 11.992932 - 3750 16738.751 -0.10105954 0 5269.5057 11.993137 - 3800 16738.597 -0.048627545 0 5269.5097 11.993456 - 3850 16738.507 -0.016053927 0 5269.5138 11.992973 - 3900 16738.485 -0.0060825487 0 5269.5169 11.993052 - 3950 16738.475 -0.0014953722 0 5269.5183 11.993119 - 4000 16738.472 -0.00054315391 0 5269.5184 11.99315 - 4050 16738.472 -0.00023792127 0 5269.5187 11.993172 - 4100 16738.472 0 0 5269.5189 11.993188 - 4150 16738.472 0 0 5269.5189 11.993188 - 4200 16738.472 0 0 5269.519 11.993178 - 4250 16738.472 0 0 5269.519 11.993164 - 4300 16738.472 0 0 5269.5191 11.993152 - 4350 16738.473 0 0 5269.5191 11.993147 - 4400 16738.473 0 0 5269.5192 11.993149 - 4450 16738.473 0 0 5269.5192 11.993158 - 4500 16738.473 0 0 5269.5193 11.99317 - 4550 16738.473 0 0 5269.5193 11.993176 - 4600 16738.473 0 0 5269.5194 11.993174 - 4650 16738.473 0 0 5269.5194 11.993167 - 4700 16738.474 0 0 5269.5195 11.993162 - 4750 16738.474 0 0 5269.5195 11.99316 - 4800 16738.474 0 0 5269.5196 11.99316 - 4850 16738.474 0 0 5269.5196 11.993163 - 4900 16738.474 0 0 5269.5197 11.99317 - 4950 16738.474 0 0 5269.5197 11.993176 - 5000 16738.475 0 0 5269.5198 11.993174 - 5050 16738.475 0 0 5269.5198 11.993165 - 5100 16738.475 0 0 5269.5199 11.993155 - 5150 16738.475 0 0 5269.5199 11.99315 - 5200 16738.475 0 0 5269.52 11.993153 - 5250 16738.475 0 0 5269.52 11.993161 - 5300 16738.476 0 0 5269.5201 11.993173 - 5350 16738.476 0 0 5269.5201 11.993185 - 5400 16738.476 0 0 5269.5202 11.993189 - 5450 16738.476 0 0 5269.5202 11.993181 - 5500 16738.476 0 0 5269.5203 11.993165 - 5550 16738.483 -0.0030091905 0 5269.5195 11.993097 - 5600 16738.534 -0.020777802 0 5269.5177 11.992799 - 5650 16738.649 -0.059321662 0 5269.5153 11.993266 - 5700 16409.08 103.75288 0 5269.5745 23.626238 - 5750 16738.578 -0.036776519 0 5269.5155 11.910545 - 5800 16738.484 -0.0047306177 0 5269.518 11.911008 - 5850 16738.477 -0.00022082692 0 5269.5202 11.911078 - 5900 16738.477 -0.00033136078 0 5269.5203 11.91107 - 5950 16738.478 -0.00036902212 0 5269.5203 11.911052 - 6000 16738.477 0 0 5269.5206 11.911044 - 6050 16738.477 0 0 5269.5207 11.911034 - 6100 16738.478 0 0 5269.5207 11.911032 - 6150 16738.478 0 0 5269.5208 11.911037 - 6200 16738.478 0 0 5269.5208 11.911049 - 6250 16738.478 0 0 5269.5209 11.911062 - 6300 16738.478 0 0 5269.5209 11.911068 - 6350 16738.478 0 0 5269.521 11.911065 - 6400 16738.478 0 0 5269.521 11.911058 - 6450 16738.479 0 0 5269.5211 11.911052 - 6500 16738.479 0 0 5269.5211 11.911047 - 6550 16738.479 0 0 5269.5212 11.911046 - 6600 16738.479 0 0 5269.5212 11.911049 - 6650 16738.479 0 0 5269.5213 11.911056 - 6700 16738.479 0 0 5269.5213 11.911062 - 6750 16738.48 0 0 5269.5214 11.91106 - 6800 16738.48 0 0 5269.5214 11.911051 - 6850 16738.48 0 0 5269.5215 11.911044 - 6900 16738.48 0 0 5269.5215 11.911041 - 6950 16738.48 0 0 5269.5216 11.911045 - 7000 16738.48 0 0 5269.5216 11.911053 - 7050 16738.481 0 0 5269.5217 11.911063 - 7100 16738.481 0 0 5269.5217 11.911071 - 7150 16738.481 0 0 5269.5218 11.911072 - 7200 16738.481 0 0 5269.5218 11.911063 - 7250 16738.481 0 0 5269.5219 11.911048 - 7300 16738.481 0 0 5269.5219 11.911036 - 7350 16738.482 0 0 5269.522 11.911031 - 7400 16738.482 0 0 5269.522 11.911035 - 7450 16738.482 0 0 5269.5221 11.911046 - 7500 16738.482 0 0 5269.5221 11.911062 - 7550 16738.482 0 0 5269.5222 11.911077 - 7600 16738.482 0 0 5269.5222 11.911081 - 7650 16738.483 0 0 5269.5223 11.911071 - 7700 16738.483 0 0 5269.5223 11.911054 - 7750 16738.483 0 0 5269.5224 11.911039 - 7800 16738.483 0 0 5269.5224 11.911031 - 7850 16738.483 0 0 5269.5225 11.911031 - 7900 16738.483 0 0 5269.5226 11.911039 - 7950 16738.484 0 0 5269.5226 11.911052 - 8000 16738.484 0 0 5269.5227 11.911065 - 8050 16738.484 0 0 5269.5227 11.91107 - 8100 16738.484 0 0 5269.5228 11.911065 - 8150 16738.484 0 0 5269.5228 11.911056 - 8200 16738.484 0 0 5269.5229 11.911047 - 8250 16738.485 0 0 5269.5229 11.911042 - 8300 16738.485 0 0 5269.523 11.911041 - 8350 16738.485 0 0 5269.523 11.911046 - 8400 16738.485 0 0 5269.5231 11.911055 - 8450 16738.485 0 0 5269.5231 11.911062 - 8500 16738.485 0 0 5269.5232 11.91106 - 8550 16738.486 0 0 5269.5232 11.911053 - 8600 16738.487 -0.00084974054 0 5269.5227 11.911032 - 8650 16738.486 0 0 5269.5233 11.911046 - 8700 16738.486 0 0 5269.5234 11.91105 - 8750 16738.486 0 0 5269.5235 11.911056 - 8800 16738.486 0 0 5269.5235 11.911063 - 8850 16738.487 -0.000227631 0 5269.5234 11.911065 - 8900 16738.487 0 0 5269.5236 11.911068 - 8950 16738.487 0 0 5269.5237 11.911058 - 9000 16738.487 0 0 5269.5237 11.911045 - 9050 16738.487 0 0 5269.5238 11.911036 - 9100 16738.487 0 0 5269.5238 11.911034 - 9150 16738.488 0 0 5269.5239 11.91104 - 9200 16738.488 0 0 5269.5239 11.911052 - 9250 16738.488 0 0 5269.524 11.911068 - 9300 16738.488 0 0 5269.524 11.911079 - 9350 16738.488 0 0 5269.5241 11.911078 - 9400 16738.492 -0.0016306436 0 5269.5235 11.911038 - 9450 16738.492 -0.0032567429 0 5269.522 11.911005 - 9500 16738.495 -0.0036645351 0 5269.5224 11.910982 - 9550 16738.49 -0.0010673912 0 5269.5237 11.911012 - 9600 16738.489 0 0 5269.5244 11.911032 - 9650 16738.489 0 0 5269.5244 11.911043 - 9700 16738.49 0 0 5269.5245 11.911058 - 9750 16738.49 0 0 5269.5245 11.911071 - 9800 16738.49 0 0 5269.5246 11.911073 - 9850 16738.49 0 0 5269.5246 11.911065 - 9900 16738.49 0 0 5269.5247 11.911053 - 9950 16738.491 -0.00058544643 0 5269.5243 11.911032 - 10000 16738.493 -0.0015244931 0 5269.5242 11.911015 -Loop time of 2.30195 on 1 procs for 10000 steps with 81 atoms - -Performance: 37533.440 tau/day, 4344.148 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0076839 | 0.0076839 | 0.0076839 | 0.0 | 0.33 -Neigh | 0.029562 | 0.029562 | 0.029562 | 0.0 | 1.28 -Comm | 0.0084877 | 0.0084877 | 0.0084877 | 0.0 | 0.37 -Output | 0.0037958 | 0.0037958 | 0.0037958 | 0.0 | 0.16 -Modify | 2.2446 | 2.2446 | 2.2446 | 0.0 | 97.51 -Other | | 0.00785 | | | 0.34 - -Nlocal: 81 ave 81 max 81 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 69 ave 69 max 69 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 4 ave 4 max 4 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 4 -Ave neighs/atom = 0.049382716 -Neighbor list builds = 998 -Dangerous builds = 997 -Total wall time: 0:00:02 diff --git a/examples/rigid/log.20Mar22.rigid.poems3.g++.4 b/examples/rigid/log.20Mar22.rigid.poems3.g++.4 deleted file mode 100644 index 39fd6245e0f..00000000000 --- a/examples/rigid/log.20Mar22.rigid.poems3.g++.4 +++ /dev/null @@ -1,329 +0,0 @@ -LAMMPS (17 Feb 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid -Reading data file ... - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 81 atoms - read_data CPU = 0.000 seconds - -velocity all create 100.0 4928459 - -# unconnected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 10 18 -9 atoms in group clump2 -group clump3 id <> 19 27 -9 atoms in group clump3 -group clump4 id <> 28 36 -9 atoms in group clump4 -group clump5 id <> 37 45 -9 atoms in group clump5 -group clump6 id <> 46 54 -9 atoms in group clump6 -group clump7 id <> 55 63 -9 atoms in group clump7 -group clump8 id <> 64 72 -9 atoms in group clump8 -group clump9 id <> 73 81 -9 atoms in group clump9 - -fix 1 all poems file unconnected-bodies.dat -WARNING: No joints between rigid bodies, use fix rigid instead (src/POEMS/fix_poems.cpp:1035) -9 clusters, 9 bodies, 0 joints, 81 atoms - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 - -#dump 1 all atom 50 dump.rigid.poems - -#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 - -#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 - -timestep 0.0001 -thermo 50 -run 10000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- fix poems command: - -@Article{Mukherjee08, - author = {R. M. Mukherjee, P. S. Crozier, S. J. Plimpton, K. S. Anderson}, - title = {Substructured molecular dynamics using multibody dynamics algorithms}, - journal = {Intl.~J.~Non-linear Mechanics}, - year = 2008, - volume = 43, - pages = {1045--1055} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 18 18 18 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.514 | 3.545 | 3.639 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 115.29439 5235.9179 0 5272.2142 -2.7403788 - 50 14910.686 571.71596 0 5265.8207 32.006226 - 100 16298.5 136.65142 0 5267.6607 16.443791 - 150 16682.639 17.488068 0 5269.43 14.900278 - 200 16733.955 1.3724268 0 5269.4692 14.569123 - 250 16738.877 -0.15250573 0 5269.4939 14.496287 - 300 16738.611 -0.05516662 0 5269.5077 14.495909 - 350 16738.515 -0.01744351 0 5269.5152 14.496329 - 400 16738.488 -0.0060096677 0 5269.5178 14.496497 - 450 16738.479 -0.0012712918 0 5269.5199 14.496575 - 500 16738.479 -0.00081070354 0 5269.5203 14.49658 - 550 16738.479 -0.00083205205 0 5269.5203 14.496577 - 600 16738.479 -0.0005835658 0 5269.5206 14.49658 - 650 16738.479 -0.00047227225 0 5269.5206 14.496583 - 700 16738.479 0 0 5269.521 14.496593 - 750 16738.479 0 0 5269.5211 14.496595 - 800 16738.479 0 0 5269.5211 14.496596 - 850 16738.479 0 0 5269.5211 14.496595 - 900 16738.479 0 0 5269.5212 14.496593 - 950 16738.485 -0.003532391 0 5269.5196 14.496546 - 1000 16738.609 -0.051135033 0 5269.5109 14.496098 - 1050 16737.381 0.32991002 0 5269.5055 14.525627 - 1100 16737.915 0.16210932 0 5269.5058 14.531848 - 1150 16738.726 -0.089235332 0 5269.5098 14.509768 - 1200 16738.49 -0.0075446298 0 5269.5169 14.510489 - 1250 16738.48 0 0 5269.5214 14.510585 - 1300 16738.48 0 0 5269.5214 14.510587 - 1350 16738.48 0 0 5269.5215 14.510588 - 1400 16738.48 -0.00044742303 0 5269.5211 14.510581 - 1450 16738.481 -0.0010975104 0 5269.5207 14.51057 - 1500 16738.481 -0.00057925965 0 5269.5211 14.510575 - 1550 16738.48 0 0 5269.5216 14.510582 - 1600 16738.48 0 0 5269.5216 14.510581 - 1650 16738.481 0 0 5269.5216 14.510581 - 1700 16738.481 0 0 5269.5217 14.510582 - 1750 16738.481 0 0 5269.5217 14.510583 - 1800 16738.481 0 0 5269.5217 14.510585 - 1850 16738.481 0 0 5269.5218 14.510585 - 1900 16738.481 0 0 5269.5218 14.510585 - 1950 16738.487 -0.0031700155 0 5269.5206 14.510534 - 2000 16738.514 -0.013238802 0 5269.5188 14.510401 - 2050 16738.578 -0.03654435 0 5269.5158 14.510155 - 2100 16738.656 -0.063182323 0 5269.5137 14.510082 - 2150 16738.63 -0.056004395 0 5269.5127 14.510096 - 2200 16738.579 -0.038415873 0 5269.5143 14.510273 - 2250 16738.538 -0.023709094 0 5269.516 14.510414 - 2300 16738.512 -0.013252539 0 5269.5182 14.510501 - 2350 16738.491 -0.0045593284 0 5269.5203 14.510598 - 2400 16738.482 -0.00052242487 0 5269.5217 14.510655 - 2450 16738.486 -0.0023245722 0 5269.5211 14.510627 - 2500 16738.491 -0.005189304 0 5269.5197 14.510606 - 2550 16738.604 -0.044988104 0 5269.5155 14.510185 - 2600 16738.446 0.0009675401 0 5269.5117 14.510521 - 2650 16732.887 1.753125 0 5269.5138 14.598792 - 2700 16738.784 -0.10629556 0 5269.5107 14.499176 - 2750 16734.136 1.359459 0 5269.5135 14.594678 - 2800 16738.608 -0.047184149 0 5269.5147 14.510254 - 2850 16738.509 -0.012527238 0 5269.5181 14.509344 - 2900 16738.487 -0.0026065529 0 5269.521 14.509512 - 2950 16738.498 -0.0082248532 0 5269.519 14.509457 - 3000 16738.683 -0.071294028 0 5269.514 14.509005 - 3050 16717.444 6.5874862 0 5269.4864 14.834144 - 3100 16657.654 25.431253 0 5269.5074 14.467824 - 3150 16739.322 -0.28964062 0 5269.497 13.658821 - 3200 16733.615 1.4969789 0 5269.487 11.998304 - 3250 16737.289 0.35071214 0 5269.4974 11.918931 - 3300 16732.493 1.8663821 0 5269.503 12.109003 - 3350 16738.717 -0.087719164 0 5269.5085 11.979747 - 3400 16738.586 -0.045267897 0 5269.5095 11.97972 - 3450 16738.662 -0.071274216 0 5269.5076 11.979564 - 3500 16738.853 -0.13644992 0 5269.5026 11.979658 - 3550 16729.612 2.7475277 0 5269.4774 12.195939 - 3600 16728.659 3.059607 0 5269.4893 12.241248 - 3650 16738.923 -0.15949792 0 5269.5014 11.991857 - 3700 16738.76 -0.10695054 0 5269.5028 11.992932 - 3750 16738.751 -0.10105954 0 5269.5057 11.993137 - 3800 16738.597 -0.048627545 0 5269.5097 11.993456 - 3850 16738.507 -0.016053927 0 5269.5138 11.992973 - 3900 16738.485 -0.0060825487 0 5269.5169 11.993052 - 3950 16738.475 -0.0014953722 0 5269.5183 11.993119 - 4000 16738.472 -0.00054315391 0 5269.5184 11.99315 - 4050 16738.472 -0.00023792126 0 5269.5187 11.993172 - 4100 16738.472 0 0 5269.5189 11.993188 - 4150 16738.472 0 0 5269.5189 11.993188 - 4200 16738.472 0 0 5269.519 11.993178 - 4250 16738.472 0 0 5269.519 11.993164 - 4300 16738.472 0 0 5269.5191 11.993152 - 4350 16738.473 0 0 5269.5191 11.993147 - 4400 16738.473 0 0 5269.5192 11.993149 - 4450 16738.473 0 0 5269.5192 11.993158 - 4500 16738.473 0 0 5269.5193 11.99317 - 4550 16738.473 0 0 5269.5193 11.993176 - 4600 16738.473 0 0 5269.5194 11.993174 - 4650 16738.473 0 0 5269.5194 11.993167 - 4700 16738.474 0 0 5269.5195 11.993162 - 4750 16738.474 0 0 5269.5195 11.99316 - 4800 16738.474 0 0 5269.5196 11.99316 - 4850 16738.474 0 0 5269.5196 11.993163 - 4900 16738.474 0 0 5269.5197 11.99317 - 4950 16738.474 0 0 5269.5197 11.993176 - 5000 16738.475 0 0 5269.5198 11.993174 - 5050 16738.475 0 0 5269.5198 11.993165 - 5100 16738.475 0 0 5269.5199 11.993155 - 5150 16738.475 0 0 5269.5199 11.99315 - 5200 16738.475 0 0 5269.52 11.993153 - 5250 16738.475 0 0 5269.52 11.993161 - 5300 16738.476 0 0 5269.5201 11.993173 - 5350 16738.476 0 0 5269.5201 11.993185 - 5400 16738.476 0 0 5269.5202 11.993189 - 5450 16738.476 0 0 5269.5202 11.993181 - 5500 16738.476 0 0 5269.5203 11.993165 - 5550 16738.483 -0.0030091905 0 5269.5195 11.993097 - 5600 16738.534 -0.020777802 0 5269.5177 11.992799 - 5650 16738.649 -0.059321662 0 5269.5153 11.993266 - 5700 16409.08 103.75288 0 5269.5745 23.626238 - 5750 16738.578 -0.036776519 0 5269.5155 11.910545 - 5800 16738.484 -0.0047306177 0 5269.518 11.911008 - 5850 16738.477 -0.00022082692 0 5269.5202 11.911078 - 5900 16738.477 -0.00033136078 0 5269.5203 11.91107 - 5950 16738.478 -0.00036902212 0 5269.5203 11.911052 - 6000 16738.477 0 0 5269.5206 11.911044 - 6050 16738.477 0 0 5269.5207 11.911034 - 6100 16738.478 0 0 5269.5207 11.911032 - 6150 16738.478 0 0 5269.5208 11.911037 - 6200 16738.478 0 0 5269.5208 11.911049 - 6250 16738.478 0 0 5269.5209 11.911062 - 6300 16738.478 0 0 5269.5209 11.911068 - 6350 16738.478 0 0 5269.521 11.911065 - 6400 16738.478 0 0 5269.521 11.911058 - 6450 16738.479 0 0 5269.5211 11.911052 - 6500 16738.479 0 0 5269.5211 11.911047 - 6550 16738.479 0 0 5269.5212 11.911046 - 6600 16738.479 0 0 5269.5212 11.911049 - 6650 16738.479 0 0 5269.5213 11.911056 - 6700 16738.479 0 0 5269.5213 11.911062 - 6750 16738.48 0 0 5269.5214 11.91106 - 6800 16738.48 0 0 5269.5214 11.911051 - 6850 16738.48 0 0 5269.5215 11.911044 - 6900 16738.48 0 0 5269.5215 11.911041 - 6950 16738.48 0 0 5269.5216 11.911045 - 7000 16738.48 0 0 5269.5216 11.911053 - 7050 16738.481 0 0 5269.5217 11.911063 - 7100 16738.481 0 0 5269.5217 11.911071 - 7150 16738.481 0 0 5269.5218 11.911072 - 7200 16738.481 0 0 5269.5218 11.911063 - 7250 16738.481 0 0 5269.5219 11.911048 - 7300 16738.481 0 0 5269.5219 11.911036 - 7350 16738.482 0 0 5269.522 11.911031 - 7400 16738.482 0 0 5269.522 11.911035 - 7450 16738.482 0 0 5269.5221 11.911046 - 7500 16738.482 0 0 5269.5221 11.911062 - 7550 16738.482 0 0 5269.5222 11.911077 - 7600 16738.482 0 0 5269.5222 11.911081 - 7650 16738.483 0 0 5269.5223 11.911071 - 7700 16738.483 0 0 5269.5223 11.911054 - 7750 16738.483 0 0 5269.5224 11.911039 - 7800 16738.483 0 0 5269.5224 11.911031 - 7850 16738.483 0 0 5269.5225 11.911031 - 7900 16738.483 0 0 5269.5226 11.911039 - 7950 16738.484 0 0 5269.5226 11.911052 - 8000 16738.484 0 0 5269.5227 11.911065 - 8050 16738.484 0 0 5269.5227 11.91107 - 8100 16738.484 0 0 5269.5228 11.911065 - 8150 16738.484 0 0 5269.5228 11.911056 - 8200 16738.484 0 0 5269.5229 11.911047 - 8250 16738.485 0 0 5269.5229 11.911042 - 8300 16738.485 0 0 5269.523 11.911041 - 8350 16738.485 0 0 5269.523 11.911046 - 8400 16738.485 0 0 5269.5231 11.911055 - 8450 16738.485 0 0 5269.5231 11.911062 - 8500 16738.485 0 0 5269.5232 11.91106 - 8550 16738.486 0 0 5269.5232 11.911053 - 8600 16738.487 -0.00084974055 0 5269.5227 11.911032 - 8650 16738.486 0 0 5269.5233 11.911046 - 8700 16738.486 0 0 5269.5234 11.91105 - 8750 16738.486 0 0 5269.5235 11.911056 - 8800 16738.486 0 0 5269.5235 11.911063 - 8850 16738.487 -0.000227631 0 5269.5234 11.911065 - 8900 16738.487 0 0 5269.5236 11.911068 - 8950 16738.487 0 0 5269.5237 11.911058 - 9000 16738.487 0 0 5269.5237 11.911045 - 9050 16738.487 0 0 5269.5238 11.911036 - 9100 16738.487 0 0 5269.5238 11.911034 - 9150 16738.488 0 0 5269.5239 11.91104 - 9200 16738.488 0 0 5269.5239 11.911052 - 9250 16738.488 0 0 5269.524 11.911068 - 9300 16738.488 0 0 5269.524 11.911079 - 9350 16738.488 0 0 5269.5241 11.911078 - 9400 16738.492 -0.0016306433 0 5269.5235 11.911038 - 9450 16738.492 -0.0032567425 0 5269.522 11.911005 - 9500 16738.495 -0.0036645345 0 5269.5224 11.910982 - 9550 16738.49 -0.001067391 0 5269.5237 11.911012 - 9600 16738.489 0 0 5269.5244 11.911032 - 9650 16738.489 0 0 5269.5244 11.911043 - 9700 16738.49 0 0 5269.5245 11.911058 - 9750 16738.49 0 0 5269.5245 11.911071 - 9800 16738.49 0 0 5269.5246 11.911073 - 9850 16738.49 0 0 5269.5246 11.911065 - 9900 16738.49 0 0 5269.5247 11.911053 - 9950 16738.491 -0.00058544648 0 5269.5243 11.911032 - 10000 16738.493 -0.0015244933 0 5269.5242 11.911015 -Loop time of 2.36483 on 4 procs for 10000 steps with 81 atoms - -Performance: 36535.358 tau/day, 4228.629 timesteps/s -99.4% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0030635 | 0.0035263 | 0.0040903 | 0.7 | 0.15 -Neigh | 0.0093439 | 0.01002 | 0.010976 | 0.6 | 0.42 -Comm | 0.11912 | 0.12509 | 0.13346 | 1.5 | 5.29 -Output | 0.003411 | 0.0038449 | 0.0050123 | 1.1 | 0.16 -Modify | 2.1961 | 2.2052 | 2.2137 | 0.5 | 93.25 -Other | | 0.01717 | | | 0.73 - -Nlocal: 20.25 ave 27 max 9 min -Histogram: 1 0 0 0 0 1 0 0 0 2 -Nghost: 31.5 ave 51 max 15 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -Neighs: 1 ave 4 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 4 -Ave neighs/atom = 0.049382716 -Neighbor list builds = 998 -Dangerous builds = 997 -Total wall time: 0:00:02 diff --git a/examples/rigid/log.20Mar22.rigid.poems4.g++.1 b/examples/rigid/log.20Mar22.rigid.poems4.g++.1 deleted file mode 100644 index e2febc5ed92..00000000000 --- a/examples/rigid/log.20Mar22.rigid.poems4.g++.1 +++ /dev/null @@ -1,328 +0,0 @@ -LAMMPS (17 Feb 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid -Reading data file ... - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 81 atoms - read_data CPU = 0.000 seconds - -velocity all create 100.0 4928459 - -# 1 chain of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 36 45 -10 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -fix 1 all poems file connected-bodies.dat -1 clusters, 9 bodies, 8 joints, 81 atoms - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 - -#dump 1 all atom 50 dump.rigid.poems - -#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 - -#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 - -timestep 0.0001 -thermo 50 -run 10000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- fix poems command: - -@Article{Mukherjee08, - author = {R. M. Mukherjee, P. S. Crozier, S. J. Plimpton, K. S. Anderson}, - title = {Substructured molecular dynamics using multibody dynamics algorithms}, - journal = {Intl.~J.~Non-linear Mechanics}, - year = 2008, - volume = 43, - pages = {1045--1055} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 18 18 18 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.666 | 3.666 | 3.666 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 217.7783 3430.3907 0 3466.6871 -2.7403788 - 50 13679.637 1404.2468 0 3684.1863 12.446066 - 100 16777.225 888.87665 0 3685.0808 -31.828677 - 150 19595.365 418.45042 0 3684.3446 40.709078 - 200 18524.188 596.47273 0 3683.8375 -0.8159371 - 250 21015.789 180.96521 0 3683.5967 -10.042469 - 300 20785.513 219.25314 0 3683.5053 2.6452719 - 350 21072.46 171.2554 0 3683.3321 7.0609024 - 400 19956.414 356.36381 0 3682.4328 19.320259 - 450 20724.42 227.73284 0 3681.8028 8.1259249 - 500 20152.578 322.71466 0 3681.4777 5.4929878 - 550 20017.022 345.29701 0 3681.4673 5.4661666 - 600 17897.743 698.72196 0 3681.6791 3.2854742 - 650 17297.758 796.60256 0 3679.5623 15.191113 - 700 18581.934 584.29715 0 3681.2861 5.1588289 - 750 21774.158 52.821062 0 3681.8474 -10.775664 - 800 21604.055 81.188546 0 3681.8644 -3.2045742 - 850 17821.483 711.53827 0 3681.7854 7.438428 - 900 21033.292 175.98127 0 3681.5299 -16.345167 - 950 20968.166 186.59847 0 3681.2929 -2.330456 - 1000 20490.66 266.19374 0 3681.3037 11.787982 - 1050 20222.396 310.94072 0 3681.34 -8.3459539 - 1100 21321.687 127.61533 0 3681.2299 -1.2184716 - 1150 20849.582 206.01696 0 3680.9472 -0.86699118 - 1200 21815.003 45.317409 0 3681.1512 1.5988314 - 1250 18655.437 572.41453 0 3681.654 10.064083 - 1300 20780.781 217.36511 0 3680.8286 6.0538604 - 1350 20558.971 254.36489 0 3680.8601 -3.6773868 - 1400 21485.029 99.812844 0 3680.6511 -16.185479 - 1450 21771.107 52.159653 0 3680.6775 -2.4756655 - 1500 21520.949 93.503876 0 3680.3286 2.1023573 - 1550 21351.419 121.6813 0 3680.2511 5.5159876 - 1600 20778.804 216.92191 0 3680.0559 15.089203 - 1650 21477.636 100.21873 0 3679.8247 -1.1045277 - 1700 18501.33 596.4807 0 3680.0357 -15.6798 - 1750 18563.64 587.34824 0 3681.2882 33.532308 - 1800 19110.175 494.82517 0 3679.8543 18.024074 - 1850 21364.178 119.23765 0 3679.9339 2.5290144 - 1900 20146.588 322.15509 0 3679.9197 5.7317299 - 1950 20692.676 231.25264 0 3680.0319 4.297803 - 2000 20943.902 189.11251 0 3679.7629 -22.643824 - 2050 19667.823 401.86882 0 3679.8394 3.6241915 - 2100 20280.125 299.81485 0 3679.8357 7.4804047 - 2150 19181.201 483.6306 0 3680.4975 22.63342 - 2200 21301.144 130.54014 0 3680.7308 4.7074288 - 2250 20484.876 266.98315 0 3681.1291 -8.6578278 - 2300 18648.161 573.07329 0 3681.1001 -5.2550954 - 2350 21515.748 95.243054 0 3681.201 -9.386512 - 2400 21462.551 104.18267 0 3681.2745 -29.46442 - 2450 20107.732 330.99437 0 3682.2831 35.38497 - 2500 20771.509 220.47713 0 3682.3953 -12.324858 - 2550 20499.887 265.58494 0 3682.2327 -22.713874 - 2600 21462.182 105.24427 0 3682.2747 -10.175788 - 2650 21004.949 181.51383 0 3682.3387 4.949195 - 2700 18673.552 570.45017 0 3682.7089 21.201437 - 2750 21257.562 139.198 0 3682.1249 -7.5793039 - 2800 21559.645 88.844759 0 3682.119 -6.2360467 - 2850 20865.227 204.46262 0 3682.0004 0.39575069 - 2900 19428.614 443.93293 0 3682.0352 12.796676 - 2950 19630.1 410.18487 0 3681.8681 -0.50572623 - 3000 19663.218 404.06316 0 3681.2661 6.0827093 - 3050 19087.572 500.8452 0 3682.1073 -6.3526476 - 3100 18229.94 643.77681 0 3682.1001 11.453637 - 3150 18927.492 527.51919 0 3682.1011 -1.662863 - 3200 18320.514 628.55895 0 3681.978 21.176126 - 3250 18204.677 647.96462 0 3682.0775 11.331521 - 3300 19231.978 477.02117 0 3682.3509 3.8381593 - 3350 18153.44 656.70376 0 3682.2772 15.135615 - 3400 17476.768 770.0598 0 3682.8545 -3.394312 - 3450 21097.531 166.17241 0 3682.4276 3.74301 - 3500 17605.784 747.54808 0 3681.8454 3.3420627 - 3550 19238.34 476.00608 0 3682.3961 1.1413836 - 3600 18155.288 656.57434 0 3682.4557 3.4360446 - 3650 18735.622 559.2377 0 3681.8413 28.760363 - 3700 15310.261 1134.4215 0 3686.1317 44.207018 - 3750 15377.116 1123.4786 0 3686.3313 7.6773215 - 3800 18798.895 549.05928 0 3682.2084 -12.905825 - 3850 18322.563 628.87744 0 3682.6379 -16.067793 - 3900 19963.049 355.65441 0 3682.8292 3.4694064 - 3950 19925.48 361.2507 0 3682.1641 5.0058567 - 4000 19141.423 492.41081 0 3682.648 -12.782769 - 4050 20022.241 345.61655 0 3682.6568 -3.0149905 - 4100 21348.635 124.95646 0 3683.0624 -4.85779 - 4150 21011.812 181.1132 0 3683.0819 -3.9526196 - 4200 20222.276 312.63945 0 3683.0187 -23.63437 - 4250 20957.757 189.77152 0 3682.731 -1.3712469 - 4300 20070.215 337.5751 0 3682.611 -6.8816517 - 4350 21322.437 129.09228 0 3682.8318 -6.9442178 - 4400 19440.445 442.77531 0 3682.8495 -0.11606236 - 4450 20964.516 188.67174 0 3682.7577 4.8533525 - 4500 13530.08 1428.5497 0 3683.563 12.333187 - 4550 20461.637 272.58882 0 3682.8616 4.5111943 - 4600 17072.994 836.58228 0 3682.0812 5.7611617 - 4650 18860.748 539.82027 0 3683.2782 -2.5558958 - 4700 18373.927 621.04093 0 3683.3621 5.4020702 - 4750 20321.437 296.63662 0 3683.5428 8.9571617 - 4800 21083.122 169.84086 0 3683.6946 10.566368 - 4850 20499.669 267.7012 0 3684.3128 4.2924237 - 4900 20308.781 300.38168 0 3685.1785 -12.396923 - 4950 21043.303 178.56295 0 3685.7801 3.8923762 - 5000 20718.383 232.52208 0 3685.5859 -12.43234 - 5050 21005.749 184.4363 0 3685.3945 -7.6463487 - 5100 20714.133 233.27745 0 3685.6329 -1.6944135 - 5150 19577.452 422.73035 0 3685.639 -21.831219 - 5200 14044.647 1343.9545 0 3684.729 -6.8407194 - 5250 19089.805 504.0893 0 3685.7235 4.05641 - 5300 21094.745 169.94699 0 3685.7378 -0.66593212 - 5350 19907.559 366.77598 0 3684.7024 1.5248525 - 5400 20382.81 289.13263 0 3686.2676 -11.919321 - 5450 19593.693 420.70548 0 3686.3209 -1.1568628 - 5500 20906.08 202.09801 0 3686.4447 -2.4284971 - 5550 16315.465 965.56973 0 3684.8138 -33.178221 - 5600 19714.57 400.39687 0 3686.1586 19.950231 - 5650 20561.724 259.54797 0 3686.502 8.2074524 - 5700 19349.502 460.7789 0 3685.6959 16.252649 - 5750 21006.818 185.56805 0 3686.7044 -11.96089 - 5800 20268.2 307.97547 0 3686.0089 17.322311 - 5850 21018.322 184.16179 0 3687.2154 -14.379909 - 5900 19695.647 404.57094 0 3687.1787 -20.718904 - 5950 21021.687 183.66311 0 3687.2776 -15.206081 - 6000 18947.535 529.30554 0 3687.2281 17.863927 - 6050 15272.373 1141.012 0 3686.4075 -0.43375666 - 6100 17766.197 721.75792 0 3682.7908 11.378913 - 6150 18612.573 584.06688 0 3686.1623 17.543241 - 6200 19005.155 518.97146 0 3686.4973 -16.223107 - 6250 20997.507 187.55499 0 3687.1394 -11.613546 - 6300 19639.901 413.58048 0 3686.8974 14.407136 - 6350 19580.399 423.02818 0 3686.428 -5.5801796 - 6400 14134.119 1332.0662 0 3687.7527 84.864425 - 6450 21598.824 87.419966 0 3687.224 -5.8358352 - 6500 18208.216 649.29108 0 3683.9938 -8.1510884 - 6550 19364.586 459.59813 0 3687.0291 -12.053563 - 6600 20710.927 235.11914 0 3686.9403 -1.0470193 - 6650 21132.334 165.08091 0 3687.1366 1.0785471 - 6700 20217.285 317.589 0 3687.1365 0.055447462 - 6750 21232.279 148.57412 0 3687.2873 -2.4551657 - 6800 20292.683 304.76539 0 3686.8793 -0.42311295 - 6850 19056.291 510.49927 0 3686.5478 6.9533826 - 6900 20429.82 282.23764 0 3687.2076 -4.2360112 - 6950 21281.278 140.27361 0 3687.1533 -0.07475261 - 7000 17173.388 824.54446 0 3686.7758 10.753828 - 7050 18079.7 674.56274 0 3687.846 12.975804 - 7100 16433.233 950.73904 0 3689.6112 -10.5102 - 7150 19033.335 515.59672 0 3687.8193 0.29109447 - 7200 17286.428 809.02352 0 3690.0948 2.3015698 - 7250 16811.962 886.6645 0 3688.6582 -7.4787512 - 7300 15992.461 1023.4849 0 3688.895 -5.2354222 - 7350 19211.451 487.63129 0 3689.5398 8.4351737 - 7400 19065.682 511.95629 0 3689.57 -12.47448 - 7450 21369.265 128.10098 0 3689.6451 2.2930546 - 7500 16807.109 888.64602 0 3689.8308 14.761969 - 7550 18063.046 679.21873 0 3689.7264 3.8950434 - 7600 17794.987 724.55404 0 3690.3851 14.379016 - 7650 17904.751 706.14354 0 3690.2688 23.813776 - 7700 19670.09 411.3021 0 3689.6504 14.099245 - 7750 18082.562 675.23975 0 3689.0001 15.788521 - 7800 17776.135 726.91445 0 3689.6037 6.9780735 - 7850 17062.575 846.33412 0 3690.0966 -8.9289256 - 7900 19059.2 513.07737 0 3689.6107 16.992843 - 7950 16269.685 978.48914 0 3690.1033 11.180179 - 8000 20115.278 336.91405 0 3689.4604 -6.4882518 - 8050 21173.72 161.15229 0 3690.1056 -2.2164491 - 8100 19238.235 484.42784 0 3690.8004 23.412709 - 8150 18438.4 617.58743 0 3690.6542 0.89156316 - 8200 21438.764 117.12721 0 3690.2546 -1.7193227 - 8250 21195.806 157.66607 0 3690.3003 3.820447 - 8300 21177.549 161.13702 0 3690.7286 0.94938203 - 8350 21060.267 181.06887 0 3691.1135 2.8179025 - 8400 20087.113 343.46206 0 3691.3142 8.1484473 - 8450 19298.478 474.87133 0 3691.2843 -16.239664 - 8500 21654.353 82.083485 0 3691.1423 -8.1464138 - 8550 19920.544 371.34795 0 3691.4386 20.765144 - 8600 21692.293 75.655154 0 3691.0373 -13.316763 - 8650 21231.322 151.8989 0 3690.4526 -11.388238 - 8700 19530.647 434.89585 0 3690.0037 2.7433786 - 8750 19720.63 403.07773 0 3689.8493 -6.416414 - 8800 21321.378 136.04091 0 3689.604 1.3661635 - 8850 19811.906 387.80489 0 3689.7893 3.704143 - 8900 19734.167 400.92444 0 3689.9523 2.5685155 - 8950 21076.459 177.18119 0 3689.9244 -11.939513 - 9000 20967.246 195.42966 0 3689.9707 2.0092705 - 9050 21122.023 169.62103 0 3689.9582 2.3791301 - 9100 20169.346 328.27229 0 3689.8299 -3.5017988 - 9150 21418.641 119.84513 0 3689.6187 2.486073 - 9200 20876.042 210.26452 0 3689.6048 -5.3839897 - 9250 21572.38 93.74407 0 3689.1407 -8.3676952 - 9300 20944.78 197.98577 0 3688.7824 1.3278314 - 9350 20706.52 237.48767 0 3688.5744 4.6944204 - 9400 16412.314 953.47251 0 3688.8581 26.134976 - 9450 20461.68 277.76243 0 3688.0424 17.647445 - 9500 20893.994 205.64261 0 3687.9749 -10.642418 - 9550 20503.447 270.63504 0 3687.8761 -17.769897 - 9600 19677.799 408.05887 0 3687.692 -2.7938604 - 9650 17480.971 774.1855 0 3687.6806 0.59827043 - 9700 17799.126 721.50817 0 3688.0292 44.387928 - 9750 20443.384 280.16837 0 3687.399 3.0619324 - 9800 20545.255 263.40108 0 3687.6102 3.6229381 - 9850 20722.819 233.57142 0 3687.3745 0.86462694 - 9900 21128.462 165.09767 0 3686.508 -6.9636843 - 9950 21343.307 130.46714 0 3687.685 -9.7382705 - 10000 20623.887 250.37866 0 3687.6932 2.7529835 -Loop time of 2.28812 on 1 procs for 10000 steps with 81 atoms - -Performance: 37760.318 tau/day, 4370.407 timesteps/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.094122 | 0.094122 | 0.094122 | 0.0 | 4.11 -Neigh | 0.076427 | 0.076427 | 0.076427 | 0.0 | 3.34 -Comm | 0.0066867 | 0.0066867 | 0.0066867 | 0.0 | 0.29 -Output | 0.003606 | 0.003606 | 0.003606 | 0.0 | 0.16 -Modify | 2.0986 | 2.0986 | 2.0986 | 0.0 | 91.72 -Other | | 0.008698 | | | 0.38 - -Nlocal: 81 ave 81 max 81 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 62 ave 62 max 62 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 905 ave 905 max 905 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 905 -Ave neighs/atom = 11.17284 -Neighbor list builds = 991 -Dangerous builds = 927 -Total wall time: 0:00:02 diff --git a/examples/rigid/log.20Mar22.rigid.poems4.g++.4 b/examples/rigid/log.20Mar22.rigid.poems4.g++.4 deleted file mode 100644 index 62402377581..00000000000 --- a/examples/rigid/log.20Mar22.rigid.poems4.g++.4 +++ /dev/null @@ -1,328 +0,0 @@ -LAMMPS (17 Feb 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid -Reading data file ... - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 81 atoms - read_data CPU = 0.000 seconds - -velocity all create 100.0 4928459 - -# 1 chain of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 36 45 -10 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -fix 1 all poems file connected-bodies.dat -1 clusters, 9 bodies, 8 joints, 81 atoms - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 - -#dump 1 all atom 50 dump.rigid.poems - -#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 - -#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 - -timestep 0.0001 -thermo 50 -run 10000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- fix poems command: - -@Article{Mukherjee08, - author = {R. M. Mukherjee, P. S. Crozier, S. J. Plimpton, K. S. Anderson}, - title = {Substructured molecular dynamics using multibody dynamics algorithms}, - journal = {Intl.~J.~Non-linear Mechanics}, - year = 2008, - volume = 43, - pages = {1045--1055} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 18 18 18 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.514 | 3.545 | 3.639 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 217.7783 3430.3907 0 3466.6871 -2.7403788 - 50 13679.637 1404.2468 0 3684.1863 12.446066 - 100 16777.225 888.87665 0 3685.0808 -31.828677 - 150 19595.365 418.45042 0 3684.3446 40.709078 - 200 18524.188 596.47273 0 3683.8375 -0.8159371 - 250 21015.789 180.96521 0 3683.5967 -10.042469 - 300 20785.513 219.25314 0 3683.5053 2.6452719 - 350 21072.46 171.2554 0 3683.3321 7.0609024 - 400 19956.414 356.36381 0 3682.4328 19.320259 - 450 20724.42 227.73284 0 3681.8028 8.1259249 - 500 20152.578 322.71466 0 3681.4777 5.4929878 - 550 20017.022 345.29701 0 3681.4673 5.4661666 - 600 17897.743 698.72196 0 3681.6791 3.2854742 - 650 17297.758 796.60256 0 3679.5623 15.191113 - 700 18581.934 584.29715 0 3681.2861 5.1588289 - 750 21774.158 52.821062 0 3681.8474 -10.775664 - 800 21604.055 81.188546 0 3681.8644 -3.2045742 - 850 17821.483 711.53827 0 3681.7854 7.4384281 - 900 21033.292 175.98127 0 3681.5299 -16.345167 - 950 20968.166 186.59847 0 3681.2929 -2.330456 - 1000 20490.66 266.19374 0 3681.3037 11.787982 - 1050 20222.396 310.94072 0 3681.34 -8.3459539 - 1100 21321.687 127.61533 0 3681.2299 -1.2184716 - 1150 20849.582 206.01696 0 3680.9472 -0.86699115 - 1200 21815.003 45.317409 0 3681.1512 1.5988314 - 1250 18655.437 572.41453 0 3681.654 10.064083 - 1300 20780.781 217.36511 0 3680.8286 6.0538606 - 1350 20558.971 254.36489 0 3680.8601 -3.6773868 - 1400 21485.03 99.812843 0 3680.6511 -16.185479 - 1450 21771.107 52.159652 0 3680.6775 -2.4756656 - 1500 21520.949 93.503872 0 3680.3286 2.1023574 - 1550 21351.419 121.68131 0 3680.2511 5.5159875 - 1600 20778.804 216.92191 0 3680.0559 15.089203 - 1650 21477.636 100.21877 0 3679.8247 -1.104524 - 1700 18501.329 596.48084 0 3680.0357 -15.679806 - 1750 18563.639 587.34841 0 3681.2882 33.532316 - 1800 19110.174 494.82524 0 3679.8543 18.024079 - 1850 21364.178 119.23767 0 3679.9339 2.5290075 - 1900 20146.588 322.15506 0 3679.9197 5.7317368 - 1950 20692.674 231.25288 0 3680.0319 4.2977982 - 2000 20943.904 189.11229 0 3679.7629 -22.643749 - 2050 19667.815 401.87016 0 3679.8394 3.6240972 - 2100 20280.109 299.81759 0 3679.8357 7.4803647 - 2150 19181.146 483.63975 0 3680.4974 22.634167 - 2200 21301.194 130.53171 0 3680.7308 4.7072523 - 2250 20484.79 266.99736 0 3681.1291 -8.6583002 - 2300 18648.002 573.09962 0 3681.1 -5.2548835 - 2350 21515.851 95.225745 0 3681.2009 -9.3875216 - 2400 21462.37 104.21272 0 3681.2744 -29.459857 - 2450 20108.034 330.94394 0 3682.2829 35.37058 - 2500 20771.818 220.42545 0 3682.3951 -12.318936 - 2550 20502.815 265.09577 0 3682.2316 -22.726822 - 2600 21462.006 105.2733 0 3682.2744 -10.180394 - 2650 21009.656 180.72738 0 3682.3367 4.9580828 - 2700 18680.012 569.37179 0 3682.7071 21.114114 - 2750 21256.19 139.42201 0 3682.1203 -7.4744399 - 2800 21552.267 90.071446 0 3682.1159 -6.2906304 - 2850 20879.958 202.00905 0 3682.0021 0.57990903 - 2900 19018.645 512.35214 0 3682.1262 13.883084 - 2950 19819.365 378.55747 0 3681.785 -0.7348943 - 3000 20269.229 303.35149 0 3681.5563 6.3088075 - 3050 19236.727 475.99457 0 3682.1158 -10.703575 - 3100 18391.55 616.96976 0 3682.2281 9.850079 - 3150 20258.563 305.82076 0 3682.248 7.1951283 - 3200 20716.384 229.15502 0 3681.8856 2.9042294 - 3250 18662.237 572.0784 0 3682.4512 9.2108597 - 3300 19162.278 488.60646 0 3682.3195 3.3306562 - 3350 21235.679 142.98279 0 3682.2626 0.29397483 - 3400 17677.053 736.09247 0 3682.2679 32.75269 - 3450 20852.392 206.65618 0 3682.0548 -4.8319056 - 3500 21182.918 151.46754 0 3681.9539 -5.6330382 - 3550 20589.85 250.40724 0 3682.049 12.582133 - 3600 20973.659 186.28043 0 3681.8903 10.935266 - 3650 17838.632 707.92145 0 3681.0268 -17.200926 - 3700 21538.002 92.744409 0 3682.4114 -0.72124229 - 3750 21390.294 117.90865 0 3682.9576 -7.8431786 - 3800 17921.046 696.50311 0 3683.344 -9.4641531 - 3850 20356.471 290.22624 0 3682.9715 2.4593463 - 3900 20374.077 287.10249 0 3682.782 -1.9519082 - 3950 20563.915 255.29993 0 3682.619 -6.124649 - 4000 20991.467 184.76183 0 3683.3397 1.8954961 - 4050 17805.623 716.24698 0 3683.8509 -20.454944 - 4100 19916.389 363.86301 0 3683.2611 -0.27912557 - 4150 19221.623 480.01232 0 3683.6161 -11.562492 - 4200 20526.82 261.78571 0 3682.9224 -3.9522917 - 4250 20922.813 196.1799 0 3683.3154 0.11947446 - 4300 19956.66 357.78133 0 3683.8914 19.156093 - 4350 19735.73 394.45981 0 3683.7482 14.865775 - 4400 21702.656 67.099805 0 3684.2092 -13.502538 - 4450 18163.055 656.97231 0 3684.1482 -0.6243111 - 4500 17477.718 771.25976 0 3684.2127 -0.4664004 - 4550 20676.507 238.19814 0 3684.2827 -19.444969 - 4600 17322.922 796.77058 0 3683.9242 27.003966 - 4650 11905.158 1704.9151 0 3689.1082 15.574169 - 4700 18689.079 569.80982 0 3684.6563 -14.67311 - 4750 19821.745 381.01914 0 3684.6433 5.0436795 - 4800 20621.335 247.96269 0 3684.8518 -16.407263 - 4850 21923.814 30.965964 0 3684.935 -13.418244 - 4900 18840.555 544.41538 0 3684.5079 11.005357 - 4950 15366.601 1124.2481 0 3685.3482 17.412375 - 5000 18274.314 639.01311 0 3684.732 5.3261109 - 5050 21173.687 155.83673 0 3684.7845 5.4056809 - 5100 21738.219 61.75201 0 3684.7885 -2.631945 - 5150 16597.949 918.84841 0 3685.1732 -10.124101 - 5200 20752.758 225.95919 0 3684.7522 -5.2441372 - 5250 17652.088 741.2645 0 3683.2793 2.0080739 - 5300 19907.523 366.53115 0 3684.4516 8.4266792 - 5350 20104.189 334.14522 0 3684.8433 17.21925 - 5400 21499.848 101.71631 0 3685.0243 -6.1103541 - 5450 21203.533 151.14574 0 3685.068 -5.9468503 - 5500 21076.513 172.45652 0 3685.2088 5.1418181 - 5550 20158.398 325.56609 0 3685.2992 -1.6486034 - 5600 20787.836 221.19563 0 3685.835 -10.66805 - 5650 19687.154 404.77204 0 3685.9644 -23.49128 - 5700 20419.311 282.58328 0 3685.8017 -0.52808211 - 5750 19738.522 395.95893 0 3685.7126 1.3889817 - 5800 18300.025 635.66905 0 3685.6732 23.490447 - 5850 20585.004 255.02032 0 3685.8543 -0.20699939 - 5900 20373.839 290.15881 0 3685.7987 -7.9712187 - 5950 18163.832 659.91192 0 3687.2173 5.4494586 - 6000 21049.247 177.43029 0 3685.6382 2.9138342 - 6050 21239.803 145.77613 0 3685.7433 -1.4927769 - 6100 20686.361 237.86454 0 3685.5913 -0.95516297 - 6150 20461.754 275.31546 0 3685.6079 -3.4166412 - 6200 19264.208 474.73017 0 3685.4316 11.750757 - 6250 21180.813 155.31746 0 3685.4529 2.8188219 - 6300 21047.543 177.4394 0 3685.3632 1.8641486 - 6350 20232.576 313.17716 0 3685.2731 2.8150209 - 6400 20185.616 321.33454 0 3685.6038 -3.8697311 - 6450 18969.632 523.95865 0 3685.5639 0.6725512 - 6500 17592.574 753.49959 0 3685.5952 -1.2557393 - 6550 21279.049 138.42524 0 3684.9335 -1.208945 - 6600 21408.457 116.4143 0 3684.4904 -1.5332953 - 6650 19758.218 391.17316 0 3684.2096 1.8511312 - 6700 20766.943 223.44631 0 3684.6036 -2.3672623 - 6750 20399.631 284.09914 0 3684.0377 -5.4089876 - 6800 21296.628 135.14662 0 3684.5847 -3.8442549 - 6850 20641.481 244.4451 0 3684.692 1.4020639 - 6900 20852.81 209.23009 0 3684.6984 1.8512104 - 6950 20940.555 194.66882 0 3684.7614 -6.554676 - 7000 19496.988 435.28199 0 3684.78 -15.120269 - 7050 19796.829 385.04227 0 3684.5138 -4.1068804 - 7100 19945.264 360.42431 0 3684.635 -4.0629042 - 7150 19431.123 446.12911 0 3684.6497 -6.8321751 - 7200 16864.851 873.80043 0 3684.6089 14.309069 - 7250 20438.75 277.85982 0 3684.3181 -11.41223 - 7300 17688.684 734.01576 0 3682.1298 35.938373 - 7350 21573.419 88.63421 0 3684.204 -3.9032749 - 7400 21198.486 150.72249 0 3683.8034 -7.1477117 - 7450 20586.708 252.93928 0 3684.0572 -7.6634645 - 7500 21815.377 48.180377 0 3684.0765 0.97457507 - 7550 17791.352 718.87564 0 3684.101 28.248235 - 7600 21828.874 45.928597 0 3684.0742 -0.25814944 - 7650 20827.961 212.35674 0 3683.6835 -3.4083384 - 7700 21319.176 130.43547 0 3683.6315 -12.434856 - 7750 20127.904 328.69643 0 3683.3471 -16.975711 - 7800 21741.772 59.679206 0 3683.3078 3.6261863 - 7850 19612.334 414.37418 0 3683.0964 1.3763274 - 7900 20071.318 337.74624 0 3682.9658 -0.40982763 - 7950 17925.664 695.29582 0 3682.9065 17.104439 - 8000 19125.978 492.76383 0 3680.4268 10.807662 - 8050 20233.848 310.42681 0 3682.7347 13.386237 - 8100 20551.619 257.86699 0 3683.1368 -13.97515 - 8150 21578.323 86.88362 0 3683.2708 -9.6811587 - 8200 21154.833 157.72897 0 3683.5344 0.62312375 - 8250 21321.143 129.83967 0 3683.3636 1.9536438 - 8300 21041.696 176.04177 0 3682.9911 4.7475567 - 8350 19883.39 369.32649 0 3683.2247 -7.0959328 - 8400 21626.067 79.062992 0 3683.4075 -14.919059 - 8450 21375.201 120.86836 0 3683.4019 -5.3461514 - 8500 20281.059 303.10304 0 3683.2796 3.7975093 - 8550 21170.533 154.48432 0 3682.9065 -1.1568561 - 8600 17754.931 724.00158 0 3683.1568 14.15254 - 8650 20685.478 235.65879 0 3683.2385 -5.2694179 - 8700 21489.165 101.90509 0 3683.4326 -4.2510612 - 8750 21106.682 165.41638 0 3683.1968 -3.9186708 - 8800 19149.516 491.5843 0 3683.1702 -11.419849 - 8850 21451.865 108.1814 0 3683.4923 -7.8256219 - 8900 19567.4 421.81206 0 3683.0454 -0.71997056 - 8950 20934.097 194.48033 0 3683.4965 -7.0106879 - 9000 18531.559 595.25957 0 3683.8528 3.7449399 - 9050 18868.821 537.22549 0 3682.029 9.9926092 - 9100 19972.527 354.73119 0 3683.4858 -0.30871263 - 9150 19641.651 409.18618 0 3682.7947 -1.3036238 - 9200 20019.08 346.19657 0 3682.7099 6.7425386 - 9250 19259.286 473.04973 0 3682.9308 -24.120659 - 9300 21597.757 82.971857 0 3682.598 -13.748483 - 9350 19348.379 457.23576 0 3681.9656 3.1571402 - 9400 19129.588 493.35235 0 3681.617 8.6293783 - 9450 20337.025 291.20959 0 3680.7138 6.8590795 - 9500 20581.788 249.65891 0 3679.9569 -18.892836 - 9550 19482.069 433.0077 0 3680.0192 23.029778 - 9600 19182.794 482.96871 0 3680.101 -11.081731 - 9650 20086.771 332.5311 0 3680.3263 -18.939681 - 9700 20274.046 300.98818 0 3679.9959 6.7538762 - 9750 18743.595 555.08045 0 3679.0129 8.2757138 - 9800 19464.311 435.66288 0 3679.7148 7.0528759 - 9850 21249.848 138.27382 0 3679.9152 -10.847402 - 9900 21156.214 153.84621 0 3679.8819 -7.8359674 - 9950 21643.134 72.547515 0 3679.7365 -10.507744 - 10000 19587.948 414.64942 0 3679.3075 6.1173553 -Loop time of 2.35562 on 4 procs for 10000 steps with 81 atoms - -Performance: 36678.236 tau/day, 4245.166 timesteps/s -99.3% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0055581 | 0.024882 | 0.055326 | 12.0 | 1.06 -Neigh | 0.0073809 | 0.022107 | 0.043683 | 9.2 | 0.94 -Comm | 0.12484 | 0.14528 | 0.1833 | 6.2 | 6.17 -Output | 0.0035526 | 0.0041048 | 0.0055462 | 1.3 | 0.17 -Modify | 2.1078 | 2.1414 | 2.162 | 1.5 | 90.91 -Other | | 0.0178 | | | 0.76 - -Nlocal: 20.25 ave 81 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 -Nghost: 41 ave 78 max 11 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Neighs: 193.5 ave 774 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 774 -Ave neighs/atom = 9.5555556 -Neighbor list builds = 989 -Dangerous builds = 915 -Total wall time: 0:00:02 diff --git a/examples/rigid/log.20Mar22.rigid.poems5.g++.1 b/examples/rigid/log.20Mar22.rigid.poems5.g++.1 deleted file mode 100644 index 5a18042516e..00000000000 --- a/examples/rigid/log.20Mar22.rigid.poems5.g++.1 +++ /dev/null @@ -1,329 +0,0 @@ -LAMMPS (17 Feb 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid -Reading data file ... - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 81 atoms - read_data CPU = 0.000 seconds - -velocity all create 100.0 4928459 - - -# 2 chains of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 37 45 -9 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -fix 1 all poems file connected-bodies2.dat -2 clusters, 9 bodies, 7 joints, 81 atoms - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 - -#dump 1 all atom 50 dump.rigid.poems - -#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 - -#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 - -timestep 0.0001 -thermo 50 -run 10000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- fix poems command: - -@Article{Mukherjee08, - author = {R. M. Mukherjee, P. S. Crozier, S. J. Plimpton, K. S. Anderson}, - title = {Substructured molecular dynamics using multibody dynamics algorithms}, - journal = {Intl.~J.~Non-linear Mechanics}, - year = 2008, - volume = 43, - pages = {1045--1055} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 18 18 18 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.666 | 3.666 | 3.666 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 196.00047 3632.2347 0 3668.5311 -2.7403788 - 50 12774.759 1538.7382 0 3904.4344 18.086359 - 100 19803.641 237.21132 0 3904.5523 -3.1528278 - 150 20259.6 152.62072 0 3904.3985 -4.6173524 - 200 20705.978 69.977442 0 3904.4178 9.0928158 - 250 19552.211 283.50525 0 3904.285 15.670465 - 300 19266.324 333.5792 0 3901.4169 7.2119197 - 350 20738.325 63.738945 0 3904.1694 -23.03999 - 400 20616.682 86.082444 0 3903.9864 -13.783584 - 450 19831.326 230.13858 0 3902.6063 0.42074361 - 500 20365.825 131.47231 0 3902.9213 0.6921524 - 550 20794.102 52.163238 0 3902.9229 4.5895354 - 600 20853.873 40.899172 0 3902.7275 2.3593042 - 650 19255.802 336.29509 0 3902.1844 10.341742 - 700 18526.969 471.02462 0 3901.9448 -0.61898691 - 750 18960.662 391.26068 0 3902.4944 12.04731 - 800 20142.432 172.05177 0 3902.1317 4.6838621 - 850 19932.48 210.71175 0 3901.9118 3.4716043 - 900 20243.528 153.13972 0 3901.9411 3.6490762 - 950 20388.132 126.88722 0 3902.4671 -4.4518463 - 1000 20076.333 184.61915 0 3902.4586 -2.272315 - 1050 20859.506 39.696993 0 3902.5684 6.45166 - 1100 15284.661 1072.1908 0 3902.6836 21.194042 - 1150 19658.317 261.99809 0 3902.4272 -2.874422 - 1200 20767.681 56.717094 0 3902.5839 -34.817444 - 1250 20625.583 82.586399 0 3902.1388 11.697329 - 1300 20690.013 71.006478 0 3902.4903 -29.292777 - 1350 20936.019 26.022786 0 3903.0634 1.0316025 - 1400 19753.559 244.81785 0 3902.8844 6.7138514 - 1450 15690.149 998.342 0 3903.9252 48.124557 - 1500 20234.455 155.92516 0 3903.0465 13.17221 - 1550 20779.631 55.063009 0 3903.1428 -2.639045 - 1600 20642.753 80.233905 0 3902.9659 -2.4688467 - 1650 18785.696 423.90402 0 3902.7365 -5.6466663 - 1700 20965.076 20.760444 0 3903.182 -0.45364296 - 1750 18935.406 396.96067 0 3903.5173 25.913302 - 1800 20581.559 91.756972 0 3903.1567 3.8217234 - 1850 20616.946 85.184849 0 3903.1378 4.1907972 - 1900 16602.053 828.40949 0 3902.8637 -0.49505122 - 1950 20175.526 166.53362 0 3902.7421 5.603825 - 2000 20261.924 150.39322 0 3902.6014 -1.196958 - 2050 20170.339 167.40504 0 3902.6531 -0.80849882 - 2100 19820.132 231.26755 0 3901.6624 3.1476607 - 2150 20666.19 75.838461 0 3902.9106 0.53899287 - 2200 19873.51 222.53286 0 3902.8124 7.9310276 - 2250 18548.063 467.69698 0 3902.5235 16.905356 - 2300 20616.61 84.762399 0 3902.6531 -6.7872951 - 2350 18167.738 538.13635 0 3902.5322 -11.458285 - 2400 20120.227 177.01954 0 3902.9875 -1.2593018 - 2450 20436.599 118.32469 0 3902.8801 -6.5989174 - 2500 18919.923 400.26361 0 3903.9531 32.37476 - 2550 19675.809 259.77151 0 3903.4398 19.437327 - 2600 19739.842 247.86388 0 3903.3901 -7.519784 - 2650 20557.026 96.530313 0 3903.387 0.60211646 - 2700 20666.602 76.099892 0 3903.2484 0.16825503 - 2750 20924.585 28.453883 0 3903.3771 2.4227171 - 2800 20360.659 132.8596 0 3903.352 4.1440877 - 2850 20783.475 54.518625 0 3903.3102 -0.57312067 - 2900 20456.181 115.03745 0 3903.2191 -20.118887 - 2950 20779.493 55.321394 0 3903.3756 -0.26783079 - 3000 20011.867 197.30216 0 3903.2035 -1.4704201 - 3050 20741.875 62.208723 0 3903.2966 -7.5432815 - 3100 21001.754 14.148298 0 3903.362 2.9676438 - 3150 20244.086 154.44639 0 3903.3512 -1.9071213 - 3200 20639.615 81.136426 0 3903.2873 1.4826467 - 3250 20735.244 63.529571 0 3903.3895 2.1127055 - 3300 20142.891 173.22282 0 3903.3878 4.7739415 - 3350 19963.765 206.21899 0 3903.2126 5.5410771 - 3400 16628.667 824.13627 0 3903.519 36.087673 - 3450 19228.218 342.81569 0 3903.5968 3.1057274 - 3500 19759.293 244.57876 0 3903.707 2.2339557 - 3550 19853.21 227.06362 0 3903.584 -1.0882119 - 3600 19673.516 260.64854 0 3903.8923 -10.63775 - 3650 19619.238 270.5393 0 3903.7316 -6.3746003 - 3700 20756.865 59.790243 0 3903.6542 -8.3015766 - 3750 20265.025 150.47347 0 3903.2559 -5.7284695 - 3800 20944.683 24.669276 0 3903.3142 -0.070552298 - 3850 19344.831 320.59492 0 3902.971 13.040749 - 3900 19978.209 203.00247 0 3902.6708 0.15638133 - 3950 19864.118 224.19359 0 3902.734 0.453229 - 4000 17606.216 642.71493 0 3903.1252 -12.656002 - 4050 18017.895 566.54102 0 3903.1883 12.133906 - 4100 20092.963 182.17593 0 3903.095 7.7445947 - 4150 20555.337 96.395074 0 3902.939 -6.5429752 - 4200 20709.781 67.869199 0 3903.0138 -2.8653003 - 4250 18956.203 392.20748 0 3902.6155 -1.6249728 - 4300 17816.204 603.72704 0 3903.0241 23.089239 - 4350 18979.742 388.04678 0 3902.8138 3.2511108 - 4400 20272.085 148.82367 0 3902.9135 1.9518268 - 4450 18820.003 417.74789 0 3902.9337 6.3979299 - 4500 19991.936 200.50131 0 3902.7117 3.5118553 - 4550 20915.092 29.663898 0 3902.8291 -2.3174641 - 4600 20690.37 71.125087 0 3902.6752 -12.008575 - 4650 18893.76 404.50849 0 3903.3529 15.006184 - 4700 18611.123 456.1263 0 3902.6306 -5.3574892 - 4750 20497.821 106.5856 0 3902.4784 0.85039837 - 4800 20803.214 50.120522 0 3902.5675 3.8610873 - 4850 18849.598 411.72635 0 3902.3927 9.2029058 - 4900 18121.714 546.68042 0 3902.5533 9.4522272 - 4950 20377.499 128.99323 0 3902.6041 5.3825395 - 5000 20686.114 72.039749 0 3902.8016 -5.706271 - 5050 20180.449 165.51368 0 3902.634 -16.418461 - 5100 20274.947 148.36657 0 3902.9864 -5.6668309 - 5150 18042.324 560.74137 0 3901.9125 3.6791541 - 5200 20794.666 52.204446 0 3903.0685 -1.4517721 - 5250 19073.55 371.18834 0 3903.3272 -13.457439 - 5300 20821.412 47.364313 0 3903.1813 2.258098 - 5350 20583.073 91.271191 0 3902.9513 5.4323985 - 5400 20490.967 108.41184 0 3903.0353 4.122905 - 5450 18141.79 543.66874 0 3903.2594 -0.19951075 - 5500 20274.012 148.55528 0 3903.002 5.0489974 - 5550 17806.237 605.43454 0 3902.8858 43.80619 - 5600 20999.825 14.341937 0 3903.1983 1.0879933 - 5650 20930.929 27.025347 0 3903.1234 -7.0860209 - 5700 20677.725 73.853093 0 3903.0614 2.6864775 - 5750 20521.264 102.87509 0 3903.1092 2.6940548 - 5800 20792.571 52.596021 0 3903.0721 1.2910217 - 5850 20518.674 103.26595 0 3903.0204 -9.2547271 - 5900 18417.885 491.66696 0 3902.3865 -12.049357 - 5950 17243.837 709.37858 0 3902.6817 -6.2357188 - 6000 20262.525 149.56918 0 3901.8885 -0.28964823 - 6050 19883.554 219.14043 0 3901.2801 2.3071707 - 6100 16548.178 838.47869 0 3902.956 -11.715644 - 6150 19601.177 272.14674 0 3901.9944 -0.9008056 - 6200 20499.796 106.2363 0 3902.4949 0.79071424 - 6250 19601.106 272.50139 0 3902.3359 -1.9306693 - 6300 17210.685 712.70535 0 3899.8692 4.8890923 - 6350 19911.896 214.91041 0 3902.2985 12.691129 - 6400 18834.642 411.87123 0 3899.7678 -1.9447856 - 6450 20216.311 158.39781 0 3902.1591 2.6009109 - 6500 20452.025 114.97122 0 3902.3832 0.14644416 - 6550 19142.589 357.34097 0 3902.2649 2.8968485 - 6600 20412.915 122.08784 0 3902.2573 3.1343105 - 6650 17317.867 699.39994 0 3906.4123 42.25563 - 6700 20479.771 109.8036 0 3902.3537 1.3520625 - 6750 20306.902 142.12484 0 3902.6623 2.2032106 - 6800 20755.367 58.994834 0 3902.5814 -0.90518094 - 6850 20471.259 111.7197 0 3902.6936 1.5799331 - 6900 20702.025 69.15032 0 3902.8586 9.3910371 - 6950 20477.695 110.34414 0 3902.5099 1.8181164 - 7000 20560.727 95.057704 0 3902.5998 -15.686006 - 7050 20336.675 136.39386 0 3902.4448 1.3704327 - 7100 20757.399 58.950153 0 3902.913 -6.4250981 - 7150 20870.958 38.095649 0 3903.088 -4.1962169 - 7200 20706.869 68.489134 0 3903.0944 2.8322659 - 7250 20386.713 127.7432 0 3903.0604 6.0287391 - 7300 18391.773 497.21001 0 3903.0939 19.202343 - 7350 20178.898 166.4993 0 3903.3322 1.5682417 - 7400 16858.704 781.78682 0 3903.7691 21.317514 - 7450 17509.513 660.71963 0 3903.2221 -5.9456143 - 7500 19974.601 204.20412 0 3903.2043 -0.69202711 - 7550 20917.053 29.73415 0 3903.2626 -3.9962577 - 7600 20923.518 28.482703 0 3903.2083 -1.9016251 - 7650 20549.528 97.630612 0 3903.0987 3.5512257 - 7700 20861.441 39.903885 0 3903.1337 2.4426264 - 7750 18843.349 413.64461 0 3903.1537 2.677739 - 7800 20616.054 85.214364 0 3903.0021 3.9639004 - 7850 16478.851 851.93376 0 3903.5728 7.3763128 - 7900 20312.115 141.35103 0 3902.8539 4.6707271 - 7950 20389.623 127.16589 0 3903.0219 3.4414001 - 8000 20452.117 115.30715 0 3902.7362 -1.0162528 - 8050 20857.093 40.791886 0 3903.2164 -15.150068 - 8100 19817.543 233.4997 0 3903.415 0.89346046 - 8150 18649.521 449.9112 0 3903.5262 -0.40053588 - 8200 19619.276 270.37616 0 3903.5754 5.5161492 - 8250 20393.176 127.01336 0 3903.5275 2.122613 - 8300 19145.912 358.00424 0 3903.5435 3.863924 - 8350 19636.311 267.17226 0 3903.5262 -7.1496084 - 8400 19086.332 368.86693 0 3903.3729 7.0968952 - 8450 19494.416 292.89527 0 3902.9723 3.1750935 - 8500 20041.919 191.77756 0 3903.244 0.95215503 - 8550 20357.561 133.15478 0 3903.0736 -0.14020152 - 8600 16998.797 756.07003 0 3903.9954 -16.724408 - 8650 20853.26 41.386996 0 3903.1017 -3.2612965 - 8700 20767.768 57.360884 0 3903.2438 1.1157649 - 8750 20752.546 60.106518 0 3903.1705 0.39130547 - 8800 20574.407 92.99798 0 3903.0734 0.61728166 - 8850 20326.99 138.94203 0 3903.1995 -1.9434522 - 8900 17408.108 679.53222 0 3903.2559 21.935371 - 8950 20471.21 112.2721 0 3903.2368 1.8142747 - 9000 19129.591 360.35257 0 3902.8694 4.5786395 - 9050 20439.668 117.89541 0 3903.0191 2.5585685 - 9100 20780.375 54.788664 0 3903.0062 3.8312459 - 9150 19904.559 216.61504 0 3902.6445 12.150414 - 9200 20961.295 21.52065 0 3903.2419 -0.2120699 - 9250 19315.252 326.44175 0 3903.3402 -19.740867 - 9300 20653.002 78.77764 0 3903.4076 -7.8068233 - 9350 18961.572 391.20947 0 3902.6117 -12.660843 - 9400 16262.179 892.67633 0 3904.191 22.2435 - 9450 17064.394 743.33301 0 3903.406 36.139436 - 9500 18075.588 555.06436 0 3902.3954 24.598176 - 9550 20487.738 109.06287 0 3903.0884 2.6320759 - 9600 20358.609 133.36993 0 3903.4828 0.76449113 - 9650 19849.022 228.46312 0 3904.208 9.5547064 - 9700 20448.112 116.8757 0 3903.5632 -1.0845697 - 9750 20472.78 112.51661 0 3903.7722 -0.30676738 - 9800 19491.99 293.35361 0 3902.9814 -20.10857 - 9850 19895.603 218.42479 0 3902.7957 -0.18235641 - 9900 19704.336 254.55068 0 3903.5019 14.553184 - 9950 17689.462 627.9788 0 3903.805 4.9918088 - 10000 20184.205 165.29396 0 3903.1097 2.9472364 -Loop time of 2.28393 on 1 procs for 10000 steps with 81 atoms - -Performance: 37829.498 tau/day, 4378.414 timesteps/s -99.3% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.052911 | 0.052911 | 0.052911 | 0.0 | 2.32 -Neigh | 0.056658 | 0.056658 | 0.056658 | 0.0 | 2.48 -Comm | 0.0087389 | 0.0087389 | 0.0087389 | 0.0 | 0.38 -Output | 0.0037996 | 0.0037996 | 0.0037996 | 0.0 | 0.17 -Modify | 2.1537 | 2.1537 | 2.1537 | 0.0 | 94.30 -Other | | 0.008147 | | | 0.36 - -Nlocal: 81 ave 81 max 81 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 113 ave 113 max 113 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 582 ave 582 max 582 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 582 -Ave neighs/atom = 7.1851852 -Neighbor list builds = 993 -Dangerous builds = 950 -Total wall time: 0:00:02 diff --git a/examples/rigid/log.20Mar22.rigid.poems5.g++.4 b/examples/rigid/log.20Mar22.rigid.poems5.g++.4 deleted file mode 100644 index cbf8b054904..00000000000 --- a/examples/rigid/log.20Mar22.rigid.poems5.g++.4 +++ /dev/null @@ -1,329 +0,0 @@ -LAMMPS (17 Feb 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) - using 1 OpenMP thread(s) per MPI task -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid -Reading data file ... - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 81 atoms - read_data CPU = 0.000 seconds - -velocity all create 100.0 4928459 - - -# 2 chains of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 37 45 -9 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -fix 1 all poems file connected-bodies2.dat -2 clusters, 9 bodies, 7 joints, 81 atoms - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 - -#dump 1 all atom 50 dump.rigid.poems - -#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 - -#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 - -timestep 0.0001 -thermo 50 -run 10000 - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - -Your simulation uses code contributions which should be cited: - -- fix poems command: - -@Article{Mukherjee08, - author = {R. M. Mukherjee, P. S. Crozier, S. J. Plimpton, K. S. Anderson}, - title = {Substructured molecular dynamics using multibody dynamics algorithms}, - journal = {Intl.~J.~Non-linear Mechanics}, - year = 2008, - volume = 43, - pages = {1045--1055} -} - -CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE - - generated 0 of 0 mixed pair_coeff terms from geometric mixing rule -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 18 18 18 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.514 | 3.545 | 3.639 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 196.00047 3632.2347 0 3668.5311 -2.7403788 - 50 12774.759 1538.7382 0 3904.4344 18.086358 - 100 19803.641 237.21132 0 3904.5523 -3.1528278 - 150 20259.6 152.62072 0 3904.3985 -4.6173524 - 200 20705.978 69.977039 0 3904.4174 9.0928122 - 250 19552.211 283.50525 0 3904.285 15.670466 - 300 19266.324 333.5792 0 3901.4169 7.2119197 - 350 20738.325 63.738945 0 3904.1694 -23.03999 - 400 20616.682 86.082444 0 3903.9864 -13.783584 - 450 19831.326 230.13858 0 3902.6063 0.42074361 - 500 20365.825 131.47271 0 3902.9217 0.69215592 - 550 20794.102 52.163238 0 3902.9229 4.5895354 - 600 20853.873 40.899172 0 3902.7275 2.3593042 - 650 19255.802 336.29509 0 3902.1844 10.341742 - 700 18526.969 471.02462 0 3901.9448 -0.61898691 - 750 18960.662 391.26068 0 3902.4944 12.04731 - 800 20142.432 172.05197 0 3902.1319 4.6838632 - 850 19932.48 210.71175 0 3901.9118 3.4716031 - 900 20243.528 153.13972 0 3901.9411 3.6490762 - 950 20388.132 126.88722 0 3902.4671 -4.4518463 - 1000 20076.333 184.61915 0 3902.4586 -2.272315 - 1050 20859.506 39.696993 0 3902.5684 6.45166 - 1100 15284.661 1072.1908 0 3902.6836 21.194042 - 1150 19658.317 261.99809 0 3902.4272 -2.8744219 - 1200 20767.681 56.717095 0 3902.5839 -34.817444 - 1250 20625.583 82.586198 0 3902.1386 11.697328 - 1300 20690.013 71.006478 0 3902.4903 -29.29278 - 1350 20936.019 26.022786 0 3903.0634 1.0316025 - 1400 19753.56 244.81784 0 3902.8844 6.7138497 - 1450 15690.149 998.34213 0 3903.9252 48.124569 - 1500 20234.455 155.92516 0 3903.0465 13.172207 - 1550 20779.631 55.063019 0 3903.1428 -2.6390455 - 1600 20642.753 80.233821 0 3902.9659 -2.4688431 - 1650 18785.698 423.90364 0 3902.7365 -5.6466892 - 1700 20965.076 20.760451 0 3903.182 -0.45366172 - 1750 18935.412 396.95958 0 3903.5173 25.913174 - 1800 20581.554 91.757912 0 3903.1567 3.8218442 - 1850 20616.949 85.184789 0 3903.1382 4.1907933 - 1900 16601.896 828.43849 0 3902.8638 -0.49468175 - 1950 20175.564 166.52646 0 3902.7421 5.6035728 - 2000 20262.525 150.28224 0 3902.6017 -1.1967705 - 2050 20168.994 167.65314 0 3902.6521 -0.80723928 - 2100 19810.955 232.96524 0 3901.6605 3.1936531 - 2150 20667.232 75.645145 0 3902.9103 0.54812734 - 2200 19863.772 224.34646 0 3902.8228 7.9294465 - 2250 18808.943 419.2084 0 3902.3461 14.344526 - 2300 20573.665 92.761842 0 3902.6999 -6.7671703 - 2350 19075.104 369.95414 0 3902.3809 -9.5353568 - 2400 20273.873 148.53775 0 3902.9586 -1.93796 - 2450 20087.769 182.30216 0 3902.2593 2.131796 - 2500 20711.602 67.530554 0 3903.0124 2.6280244 - 2550 19971.224 204.75926 0 3903.134 3.1760522 - 2600 20620.084 85.027145 0 3903.5612 -0.92888063 - 2650 19737.546 248.65474 0 3903.7559 -3.3218688 - 2700 20650.724 79.522243 0 3903.7303 -7.5918025 - 2750 19863.245 225.2505 0 3903.6292 9.2140221 - 2800 18992.457 386.73547 0 3903.8572 2.6244537 - 2850 18703.899 440.48356 0 3904.1685 14.561348 - 2900 17939.805 581.74599 0 3903.932 -8.0863089 - 2950 20867.516 39.38186 0 3903.7367 3.0985423 - 3000 19767.994 242.8847 0 3903.6243 1.5943109 - 3050 20397.448 126.31591 0 3903.6212 -0.14982775 - 3100 20978.114 19.126395 0 3903.9623 -9.6797253 - 3150 18303.556 513.8514 0 3903.3989 4.5940322 - 3200 19156.505 356.46608 0 3903.9671 10.071308 - 3250 17484.205 666.52199 0 3904.3377 -4.1641768 - 3300 18069.94 557.75947 0 3904.0447 11.868707 - 3350 20855.645 41.964632 0 3904.1212 5.4186293 - 3400 18011.986 568.76255 0 3904.3155 25.262783 - 3450 18669.69 446.92755 0 3904.2776 -4.194499 - 3500 20248.799 154.22147 0 3903.9991 3.9211572 - 3550 20226.024 158.64726 0 3904.2072 1.5299114 - 3600 20267.02 151.25631 0 3904.4082 -8.9821729 - 3650 20522.946 103.65382 0 3904.1994 -14.433796 - 3700 20892.319 35.294614 0 3904.2426 -21.264596 - 3750 19942.202 211.02993 0 3904.0304 -1.6428817 - 3800 20421.678 122.08118 0 3903.8734 1.7137935 - 3850 17899.53 588.82593 0 3903.5536 -24.450276 - 3900 20721.119 66.486999 0 3903.7312 -7.1772088 - 3950 20946.484 24.799445 0 3903.778 -0.4028037 - 4000 20985.362 17.608355 0 3903.7865 4.7522266 - 4050 19969.779 205.46466 0 3903.5719 18.941639 - 4100 20479.578 110.56561 0 3903.08 2.3715952 - 4150 18110.701 549.53348 0 3903.367 1.133321 - 4200 19321.098 325.58216 0 3903.5634 -3.7574942 - 4250 20734.436 63.87616 0 3903.5865 0.48350623 - 4300 19446.823 302.1727 0 3903.4362 4.0462392 - 4350 20494.669 108.1918 0 3903.501 2.9789077 - 4400 20379.244 129.61413 0 3903.5482 4.0881089 - 4450 19710.564 253.4251 0 3903.5295 5.3334683 - 4500 20744.753 61.785082 0 3903.406 4.0015409 - 4550 19948.024 208.76984 0 3902.8484 2.705423 - 4600 18367.368 502.69569 0 3904.0602 21.476471 - 4650 20559.367 96.133242 0 3903.4234 2.2549454 - 4700 20940.135 25.547808 0 3903.3505 -8.9042666 - 4750 20128.703 175.82088 0 3903.3584 -8.1450176 - 4800 20632.27 82.543887 0 3903.3347 -0.55649542 - 4850 19864.539 224.63792 0 3903.2563 7.1553461 - 4900 19332.037 323.15561 0 3903.1625 17.020214 - 4950 19055.575 373.68069 0 3902.4908 10.149457 - 5000 20219.484 159.21383 0 3903.5627 3.1806346 - 5050 17557.761 652.32864 0 3903.7659 10.733736 - 5100 20615.337 85.795304 0 3903.4503 -3.6035636 - 5150 20759.853 59.155843 0 3903.573 2.0152286 - 5200 20082.007 184.39375 0 3903.2839 -5.3745109 - 5250 18689.521 442.59842 0 3903.6208 -9.8911164 - 5300 20038.496 192.34221 0 3903.1749 -2.1437039 - 5350 19897.455 218.70142 0 3903.4154 0.64582116 - 5400 18732.385 434.21543 0 3903.1755 12.98676 - 5450 19831.487 230.79099 0 3903.2886 11.439958 - 5500 20079.89 184.6953 0 3903.1935 4.0906279 - 5550 20453.497 115.47128 0 3903.1559 7.8844436 - 5600 16673.041 815.52661 0 3903.1267 -20.17797 - 5650 19691.378 256.6412 0 3903.1928 3.7103317 - 5700 20345.743 135.29997 0 3903.0302 5.6373816 - 5750 20769.613 56.906603 0 3903.1312 -17.564762 - 5800 20713.369 67.38314 0 3903.1922 -5.340631 - 5850 20799.947 51.348865 0 3903.1909 -2.7827653 - 5900 19581.933 273.51588 0 3899.7997 12.347375 - 5950 20444.438 116.909 0 3902.9161 -0.74896654 - 6000 18970.948 389.99664 0 3903.1352 26.642912 - 6050 19414.753 307.13217 0 3902.4568 25.86316 - 6100 20780.042 54.586474 0 3902.7424 1.5387425 - 6150 20885.872 35.091585 0 3902.8456 -8.251884 - 6200 19825.81 231.40943 0 3902.8558 6.7196589 - 6250 20578.278 92.255994 0 3903.0481 -5.9647091 - 6300 20093.43 181.8699 0 3902.8754 -9.9906069 - 6350 20605.294 87.180289 0 3902.9755 -3.5643876 - 6400 19737.257 247.84828 0 3902.8958 -4.2783347 - 6450 19884.717 220.81633 0 3903.1714 3.8758905 - 6500 18719.372 436.94802 0 3903.4984 1.7865904 - 6550 20096.883 181.63346 0 3903.2784 2.395512 - 6600 20888.673 35.003062 0 3903.2758 2.7728947 - 6650 20437.85 118.16373 0 3902.9507 8.1456757 - 6700 19241.051 339.73065 0 3902.8882 13.740454 - 6750 20407.542 123.94326 0 3903.1177 7.6285942 - 6800 20536.785 99.976706 0 3903.0851 8.3496632 - 6850 20625.328 83.579677 0 3903.0849 6.5074992 - 6900 20705.37 68.944625 0 3903.2724 3.1905177 - 6950 18872.424 408.67134 0 3903.5647 6.2638845 - 7000 20072.762 186.18051 0 3903.3586 -22.780407 - 7050 20461.879 114.07495 0 3903.3117 -11.495523 - 7100 19811.566 234.50237 0 3903.3108 1.1212695 - 7150 20742.918 61.884088 0 3903.1651 -3.7907508 - 7200 20911.192 30.599903 0 3903.0429 -7.0262304 - 7250 20879.755 36.30274 0 3902.9241 -5.8018787 - 7300 20682.32 72.703261 0 3902.7626 -3.3446789 - 7350 19401.046 309.70672 0 3902.493 3.4836528 - 7400 20220.542 157.83897 0 3902.3838 2.3400031 - 7450 17691.193 625.47764 0 3901.6244 25.239568 - 7500 19745.294 245.02566 0 3901.5615 5.3622843 - 7550 19685.719 256.70983 0 3902.2133 3.4560563 - 7600 18830.192 415.10021 0 3902.1727 -0.10282681 - 7650 19613.136 270.18979 0 3902.2521 8.2241536 - 7700 20989.015 15.636879 0 3902.4915 1.2955204 - 7750 20301.583 142.90625 0 3902.4586 0.12548373 - 7800 18360.147 502.50342 0 3902.5307 17.117272 - 7850 20796.478 51.032537 0 3902.2321 -3.0993883 - 7900 20284.267 145.64296 0 3901.9887 -1.2682383 - 7950 20280.983 146.13471 0 3901.8723 3.5999841 - 8000 20915.869 28.730821 0 3902.0399 2.4987291 - 8050 20745.162 60.19981 0 3901.8964 4.0643481 - 8100 20509.039 103.70462 0 3901.6748 1.0771863 - 8150 20212.97 158.64893 0 3901.7916 3.0000215 - 8200 20323.463 138.25912 0 3901.8634 -1.2802945 - 8250 19997.284 198.37183 0 3901.5727 -2.6431964 - 8300 20138.402 171.75824 0 3901.092 1.7669897 - 8350 20367.568 130.22531 0 3901.9972 -1.2153731 - 8400 19945.534 208.35675 0 3901.9741 1.6021151 - 8450 20112.534 177.18642 0 3901.7298 2.2413008 - 8500 20686.7 71.116816 0 3901.9873 2.2888545 - 8550 18081.94 553.83586 0 3902.3432 7.8257937 - 8600 18320.081 505.67086 0 3898.2784 16.554878 - 8650 20235.305 154.43021 0 3901.709 3.1740823 - 8700 20355.413 132.22512 0 3901.746 4.3436482 - 8750 20087.188 182.11349 0 3901.9631 10.422134 - 8800 20400.795 124.09819 0 3902.0232 2.1179177 - 8850 20678.731 72.825797 0 3902.2204 -3.4491441 - 8900 20372.643 129.5072 0 3902.2189 -8.2166415 - 8950 20851.731 40.899364 0 3902.331 -5.8382839 - 9000 20318.076 139.61775 0 3902.2243 -4.1960802 - 9050 16879.415 776.53739 0 3902.3549 -14.429475 - 9100 19135.149 358.68223 0 3902.2284 -15.50479 - 9150 20689.556 70.939656 0 3902.339 -2.9876179 - 9200 19949.801 207.54882 0 3901.9564 6.4259245 - 9250 20207.027 160.2813 0 3902.3233 1.7402195 - 9300 20030.005 192.99466 0 3902.2548 5.300728 - 9350 19795.291 236.24003 0 3902.0347 5.8677745 - 9400 18232.093 526.18752 0 3902.501 19.344893 - 9450 18789.641 422.30568 0 3901.8687 -7.5185247 - 9500 16332.599 874.10423 0 3898.6597 16.241378 - 9550 18572.572 462.19972 0 3901.5649 -10.777359 - 9600 19859.645 223.32209 0 3901.0341 0.89631957 - 9650 19092.741 365.35768 0 3901.0504 6.7830005 - 9700 18391.154 495.72792 0 3901.4972 6.0683847 - 9750 17790.092 608.60997 0 3903.0714 8.2090184 - 9800 17681.783 628.99951 0 3903.4038 14.231747 - 9850 17804.412 605.54067 0 3902.654 22.308453 - 9900 19134.472 359.37911 0 3902.7999 8.5633158 - 9950 20099.055 180.28604 0 3902.3332 4.7905855 - 10000 20035.447 192.30744 0 3902.5754 1.8299201 -Loop time of 2.34062 on 4 procs for 10000 steps with 81 atoms - -Performance: 36913.309 tau/day, 4272.374 timesteps/s -99.3% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0052865 | 0.014915 | 0.039366 | 11.6 | 0.64 -Neigh | 0.0080708 | 0.016504 | 0.03345 | 7.7 | 0.71 -Comm | 0.1357 | 0.14237 | 0.15111 | 1.5 | 6.08 -Output | 0.0033429 | 0.0037922 | 0.0050931 | 1.2 | 0.16 -Modify | 2.1033 | 2.1433 | 2.1609 | 1.6 | 91.57 -Other | | 0.01973 | | | 0.84 - -Nlocal: 20.25 ave 36 max 0 min -Histogram: 1 0 0 0 0 1 1 0 0 1 -Nghost: 35.25 ave 47 max 24 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Neighs: 137.5 ave 252 max 0 min -Histogram: 1 0 0 1 0 0 0 0 1 1 - -Total # of neighbors = 550 -Ave neighs/atom = 6.7901235 -Neighbor list builds = 994 -Dangerous builds = 956 -Total wall time: 0:00:02 diff --git a/fortran/lammps.f90 b/fortran/lammps.f90 index 74e24f35762..8a35b5d67ae 100644 --- a/fortran/lammps.f90 +++ b/fortran/lammps.f90 @@ -208,6 +208,7 @@ MODULE LIBLAMMPS PROCEDURE :: version => lmp_version PROCEDURE, NOPASS :: get_os_info => lmp_get_os_info PROCEDURE, NOPASS :: config_has_mpi_support => lmp_config_has_mpi_support + PROCEDURE, NOPASS :: config_has_omp_support => lmp_config_has_omp_support PROCEDURE, NOPASS :: config_has_gzip_support => lmp_config_has_gzip_support PROCEDURE, NOPASS :: config_has_png_support => lmp_config_has_png_support PROCEDURE, NOPASS :: config_has_jpeg_support => lmp_config_has_jpeg_support @@ -840,6 +841,12 @@ FUNCTION lammps_config_has_mpi_support() BIND(C) INTEGER(c_int) :: lammps_config_has_mpi_support END FUNCTION lammps_config_has_mpi_support + FUNCTION lammps_config_has_omp_support() BIND(C) + IMPORT :: c_int + IMPLICIT NONE + INTEGER(c_int) :: lammps_config_has_omp_support + END FUNCTION lammps_config_has_omp_support + FUNCTION lammps_config_has_gzip_support() BIND(C) IMPORT :: c_int IMPLICIT NONE @@ -3075,6 +3082,14 @@ LOGICAL FUNCTION lmp_config_has_mpi_support() lmp_config_has_mpi_support = (has_mpi_support /= 0_c_int) END FUNCTION lmp_config_has_mpi_support + ! equivalent function to lammps_config_has_omp_support + LOGICAL FUNCTION lmp_config_has_omp_support() + INTEGER(c_int) :: has_omp_support + + has_omp_support = lammps_config_has_omp_support() + lmp_config_has_omp_support = (has_omp_support /= 0_c_int) + END FUNCTION lmp_config_has_omp_support + ! equivalent function to lammps_config_has_gzip_support LOGICAL FUNCTION lmp_config_has_gzip_support() INTEGER(c_int) :: has_gzip_support diff --git a/lib/README b/lib/README index bf6830574b5..093e75a2331 100644 --- a/lib/README +++ b/lib/README @@ -1,61 +1,29 @@ This directory contains libraries that can be linked to when building LAMMPS, if particular packages are included in the LAMMPS build. -Most of these directories contain code for the library; some contain -a Makefile.lammps file that points to where the library is installed -elsewhere on your system. +These directories contain code for the library. The library itself must +be compiled and linked to LAMMPS to provide functionality used by the +corresponding packages. This process is included in the process of +compiling LAMMPS with CMake. Support for building these library and +using them with the traditional process is no longer available. -In either case, the library itself must be installed and/or built -first, so that the appropriate library files exist for LAMMPS to link -against. - -Each library directory contains a README with additional info about -how to acquire and/or build the library. This may require you to edit -one of the provided Makefiles to make it suitable for your machine. +Each library directory contains a README with additional info. The libraries in this directory are the following: -atc atomistic-to-continuum methods, ATC package - from Reese Jones, Jeremy Templeton, Jon Zimmerman (Sandia) -awpmd antisymmetrized wave packet molecular dynamics, AWPMD package - from Ilya Valuev (JIHT RAS) colvars collective variable module (Metadynamics, ABF and more) from Giacomo Fiorin and Jerome Henin (ICMS, Temple U) -compress hook to system lib for performing I/O compression, COMPRESS pkg - from Axel Kohlmeyer (Temple U) gpu general GPU routines, GPU package from Mike Brown (ORNL) h5md ch5md library for output of MD data in HDF5 format from Pierre de Buyl (KU Leuven) -hdnnp hooks to n2p2, neural network potential package, used by ML-HDNNP - from Andreas Singraber -kim hooks to the KIM library, used by KIM package - from Ryan Elliott and Ellad Tadmor (U Minn) kokkos Kokkos package for GPU and many-core acceleration from Kokkos development team (Sandia) lepton Lepton library for fast evaluation of mathematical expressions from a string. Imported from OpenMM. linalg set of BLAS and LAPACK routines needed by ATC package from Axel Kohlmeyer (Temple U) -mdi hooks to the MDI library, used by MDI package - from Taylor Barnes (MolSSI at Virginia Tech) molfile hooks to VMD molfile plugins, used by the MOLFILE package from Axel Kohlmeyer (Temple U) and the VMD development team -netcdf hooks to a NetCDF library installed on your system - from Lars Pastewka (Karlsruhe Institute of Technology) -plugin settings to load styles into LAMMPS from plugins - from Axel Kohlmeyer (Temple U) -poems POEMS rigid-body integration package, POEMS package - from Rudranarayan Mukherjee (RPI) -python hooks to the system Python library, used by the PYTHON package - from the LAMMPS development team qmmm quantum mechanics/molecular mechanics coupling interface from Axel Kohlmeyer (Temple U) -quip interface to QUIP/libAtoms framework, ML-QUIP package - from Albert Bartok-Partay and Gabor Csanyi (U Cambridge) -machdyn hooks to Eigen library, used by MACHDYN package - from Georg Ganzenmueller (Ernst Mach Institute, Germany) -voronoi hooks to the Voro++ library, used by compute voronoi/atom command - from Daniel Schwen (LANL) -vtk hooks to the VTK library, used by dump custom/vtk command - from Richard Berger (JKU) diff --git a/lib/atc/ATC_Coupling.cpp b/lib/atc/ATC_Coupling.cpp deleted file mode 100644 index 188c1b04f2c..00000000000 --- a/lib/atc/ATC_Coupling.cpp +++ /dev/null @@ -1,2358 +0,0 @@ -// ATC headers -#include "ATC_Coupling.h" -#include "FE_Engine.h" -#include "Array.h" -#include "Array2D.h" -#include "ATC_Error.h" -#include "PrescribedDataManager.h" -#include "AtomicRegulator.h" -#include "TimeIntegrator.h" -#include "PhysicsModel.h" -#include "AtomToMoleculeTransfer.h" -#include "MoleculeSet.h" -#include "FieldManager.h" - -using std::string; -using std::map; -using std::pair; -using std::set; -using std::ifstream; -using std::stringstream; -using ATC_Utility::is_numeric; -using ATC_Utility::to_string; - -namespace ATC { - //-------------------------------------------------- - ATC_Coupling::ATC_Coupling(string groupName, double ** & perAtomArray, LAMMPS_NS::Fix * thisFix) : - ATC_Method(groupName, perAtomArray, thisFix), - consistentInitialization_(false), - equilibriumStart_(false), - useFeMdMassMatrix_(false), - trackCharge_(false), - temperatureDef_(NONE), - prescribedDataMgr_(nullptr), - physicsModel_(nullptr), - extrinsicModelManager_(this), - atomicRegulator_(nullptr), - atomQuadForInternal_(true), - elementMask_(nullptr), - elementMaskMass_(nullptr), - elementMaskMassMd_(nullptr), - nodalAtomicMass_(nullptr), - nodalAtomicCount_(nullptr), - nodalAtomicHeatCapacity_(nullptr), - internalToMask_(nullptr), - internalElement_(nullptr), - ghostElement_(nullptr), - nodalGeometryType_(nullptr), - bndyIntType_(NO_QUADRATURE), - bndyFaceSet_(nullptr), - atomicWeightsMask_(nullptr), - shpFcnMask_(nullptr), - shpFcnDerivsMask_(nullptr), - sourceIntegration_(FULL_DOMAIN) - { - // size the field mask - fieldMask_.reset(NUM_FIELDS,NUM_FLUX); - fieldMask_ = false; - // default: no consistent mass matrices - useConsistentMassMatrix_.reset(NUM_FIELDS); - useConsistentMassMatrix_ = false; - mdMassNormalization_ = true; - // check to see if lammps has any charges - if (lammpsInterface_->atom_charge()) trackCharge_ = true; - // default: perform velocity verlet - integrateInternalAtoms_ = true; - } - //-------------------------------------------------- - ATC_Coupling::~ATC_Coupling() - { - interscaleManager_.clear(); - if (feEngine_) { delete feEngine_; feEngine_ = nullptr; } - if (physicsModel_) delete physicsModel_; - if (atomicRegulator_) delete atomicRegulator_; - if (prescribedDataMgr_) delete prescribedDataMgr_; - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - delete _tiIt_->second; - } - } - //-------------------------------------------------- - // Interactions with LAMMPS fix commands - // parse input command and pass on to finite element engine - // or physics specific transfers if necessary - // revert to physics-specific transfer if no command matches input - // first keyword is unique to particular class - // base class keyword matching must apply to ALL physics - // order: derived, base, owned objects - //-------------------------------------------------- - bool ATC_Coupling::modify(int narg, char **arg) - { - FieldName thisField; - int thisIndex; - int argIdx=0; - - bool match = false; - - // gateways to other modules e.g. extrinsic, control, mesh - // pass off to extrinsic - if (strcmp(arg[argIdx],"extrinsic")==0) { - argIdx++; - match = extrinsicModelManager_.modify(narg-argIdx,&arg[argIdx]); - } - // catch special case - if ((strcmp(arg[argIdx],"control")==0) - &&(strcmp(arg[argIdx+1],"charge")==0)) { - match = extrinsicModelManager_.modify(narg-argIdx,&arg[argIdx]); - } - // parsing handled here - else { - /*! \page man_initial fix_modify AtC initial - \section syntax - fix_modify AtC initial - - = field name valid for type of physics, temperature | electron_temperature - - = name of set of nodes to apply initial condition - - = value or name of function followed by its - parameters - \section examples - fix_modify atc initial temperature groupNAME 10. - \section description - Sets the initial values for the specified field at the specified nodes. - \section restrictions - keyword 'all' reserved in nodeset name - \section default - none - */ - // set initial conditions - if (strcmp(arg[argIdx],"initial")==0) { - argIdx++; - parse_field(arg,argIdx,thisField,thisIndex); - string nsetName(arg[argIdx++]); - XT_Function * f = nullptr; - // parse constant - if (narg == argIdx+1) { - f = XT_Function_Mgr::instance()->constant_function(atof(arg[argIdx])); - } - // parse function - else { - f = XT_Function_Mgr::instance()->function(&(arg[argIdx]),narg-argIdx); - } - prescribedDataMgr_->fix_initial_field(nsetName,thisField,thisIndex,f); - match = true; - } - - /*! \page man_fix_nodes fix_modify AtC fix - \section syntax - fix_modify AtC fix - - = field name valid for type of physics - - = name of set of nodes to apply boundary condition - - = value or name of function followed by its - parameters or nothing to fix the field at its current state - \section examples - fix_modify AtC fix temperature groupNAME 10. \n - fix_modify AtC fix temperature groupNAME 0 0 0 10.0 0 0 1.0 \n - \section description - Creates a constraint on the values of the specified field at specified nodes. - \section restrictions - keyword 'all' reserved in nodeset name - \section related - see \ref man_unfix_nodes - \section default - none - */ - // fix and unfix nodes - else if (strcmp(arg[argIdx],"fix")==0) { - argIdx++; - parse_field(arg,argIdx,thisField,thisIndex); - string nsetName(arg[argIdx++]); - XT_Function * f = nullptr; - // fix current value - if (narg == argIdx) { - set nodeSet = (feEngine_->fe_mesh())->nodeset(nsetName); - set::const_iterator iset; - const DENS_MAT & field =(fields_.find(thisField)->second).quantity(); - for (iset = nodeSet.begin(); iset != nodeSet.end(); iset++) { - int inode = *iset; - double v = field(inode,thisIndex); - f = XT_Function_Mgr::instance()->constant_function(v); - set one; one.insert(inode); - prescribedDataMgr_->fix_field(one,thisField,thisIndex,f); - } - } - // parse constant or file - else if (narg == argIdx+1) { - string a(arg[argIdx]); - if (is_numeric(a)) { // constant - f = XT_Function_Mgr::instance()->constant_function(atof(arg[argIdx])); - prescribedDataMgr_->fix_field(nsetName,thisField,thisIndex,f); - } - else { - ATC::LammpsInterface::instance()->print_msg("reading "+field_to_string(thisField)+" on nodeset "+nsetName+" from file "+a); - string s = ATC::LammpsInterface::instance()->read_file(a); - stringstream ss; ss << s; - double v; - set nodeSet = (feEngine_->fe_mesh())->nodeset(nsetName); - set::const_iterator iset; - for (iset = nodeSet.begin(); iset != nodeSet.end(); iset++) { - int inode = *iset; - int i; - ss >> i >> v; - if (i != inode) ATC::LammpsInterface::instance()->print_msg_once("WARNING: node mismatch in file read"); - f = XT_Function_Mgr::instance()->constant_function(v); - set one; one.insert(inode); - prescribedDataMgr_->fix_field(one,thisField,thisIndex,f); - } - } - } - // parse function - else { - f = XT_Function_Mgr::instance()->function(&(arg[argIdx]),narg-argIdx); - prescribedDataMgr_->fix_field(nsetName,thisField,thisIndex,f); - } - match = true; - } - - /*! \page man_unfix_nodes fix_modify AtC unfix - \section syntax - fix_modify AtC unfix - - = field name valid for type of physics - - = name of set of nodes - \section examples - fix_modify AtC unfix temperature groupNAME - \section description - Removes constraint on field values for specified nodes. - \section restrictions - keyword 'all' reserved in nodeset name - \section related - see \ref man_fix_nodes - \section default - none - */ - else if (strcmp(arg[argIdx],"unfix")==0) { - argIdx++; - parse_field(arg,argIdx,thisField,thisIndex); - string nsetName(arg[argIdx++]); - prescribedDataMgr_->unfix_field(nsetName,thisField,thisIndex); - match = true; - } - - /*! \page man_source fix_modify AtC source - \section syntax - fix_modify AtC source - - = field name valid for type of physics - - = name of set of elements - \section examples - fix_modify atc source temperature middle temporal_ramp 10. 0. - \section description - Add domain sources to the mesh. The units are consistent with LAMMPS's - units for mass, length and time and are defined by the PDE being solved, - e.g. for thermal transfer the balance equation is for energy and source - is energy per time. - \section restrictions - keyword 'all' reserved in element_set name - \section related - see \ref man_remove_source - \section default - none - */ - else if (strcmp(arg[argIdx],"source")==0) { - argIdx++; - parse_field(arg,argIdx,thisField,thisIndex); - string esetName(arg[argIdx++]); - XT_Function * f = nullptr; - // parse constant - if (narg == argIdx+1) { - string a(arg[argIdx]); - if (is_numeric(a)) { // constant - f = XT_Function_Mgr::instance()->constant_function(atof(arg[argIdx])); - prescribedDataMgr_->fix_source(esetName,thisField,thisIndex,f); - } - else { - ATC::LammpsInterface::instance()->print_msg("reading "+field_to_string(thisField)+" source on node set "+esetName+" from file "+a); - string s = ATC::LammpsInterface::instance()->read_file(arg[argIdx]); - stringstream ss; ss << s; - double v; - set nset = (feEngine_->fe_mesh())->nodeset(esetName); - set< pair < int, double > > src; - set::const_iterator iset; - double sum = 0.; - for (iset = nset.begin(); iset != nset.end(); iset++) { - int inode = *iset; - int i; - ss >> i >> v; - if (i != inode) ATC::LammpsInterface::instance()->print_msg_once("WARNING: node mismatch in file read"); - src.insert(pair (inode,v)); - sum += v; - } - if (ss.gcount()) ATC::LammpsInterface::instance()->print_msg_once("WARNING: not all of file read"); - ATC::LammpsInterface::instance()->print_msg_once("total source: "+to_string(sum)); - prescribedDataMgr_->fix_source(thisField,thisIndex,src); - } - } - // parse function - else { - f = XT_Function_Mgr::instance()->function(&(arg[argIdx]),narg-argIdx); - prescribedDataMgr_->fix_source(esetName,thisField,thisIndex,f); - } - fieldMask_(thisField,PRESCRIBED_SOURCE) = true; - match = true; - } - - /*! \page man_remove_source fix_modify AtC remove_source - \section syntax - fix_modify AtC remove_source - - = field name valid for type of physics - - = name of set of elements - \section examples - fix_modify atc remove_source temperature groupNAME - \section description - Remove a domain source. - \section restrictions - keyword 'all' reserved in element_set name - \section related - see \ref man_source - \section default - */ - else if (strcmp(arg[argIdx],"remove_source")==0) { - argIdx++; - parse_field(arg,argIdx,thisField,thisIndex); - string esetName(arg[argIdx++]); - prescribedDataMgr_->unfix_source(esetName,thisField,thisIndex); - fieldMask_(thisField,PRESCRIBED_SOURCE) = false; - match = true; - } - else if (strcmp(arg[argIdx],"write_source")==0) { - argIdx++; - FieldName thisField; - int thisIndex; - parse_field(arg,argIdx,thisField,thisIndex); - string nsetName(arg[argIdx++]); - string filename(arg[argIdx++]); - set_sources(); - FIELDS * s = & sources_; // PRESCRIBED_SOURCES - if (argIdx < narg && strcmp(arg[argIdx],"extrinsic")==0) s = & extrinsicSources_; -//s = & extrinsicSources_; - stringstream f; - set nodeSet = (feEngine_->fe_mesh())->nodeset(nsetName); - set::const_iterator iset; - const DENS_MAT & source =(s->find(thisField)->second).quantity(); - for (iset = nodeSet.begin(); iset != nodeSet.end(); iset++) { - int inode = *iset; - double v = source(inode,thisIndex); - f << inode << " " << std::setprecision(17) << v << "\n"; - } - LammpsInterface::instance()->write_file(filename,f.str()); - match = true; - } - - - /*! \page man_fix_flux fix_modify AtC fix_flux - \section syntax - fix_modify AtC fix_flux - - = field name valid for type of physics, temperature | electron_temperature - - = name of set of element faces - \section examples - fix_modify atc fix_flux temperature faceSet 10.0 \n - - \section description - Command for fixing normal fluxes e.g. heat_flux. - This command only prescribes the normal component of the physical flux, e.g. heat (energy) flux. - The units are in AtC units, i.e. derived from the LAMMPS length, time, and mass scales. - \section restrictions - Only normal fluxes (Neumann data) can be prescribed. - \section related - see \ref man_unfix_flux - \section default - */ - else if (strcmp(arg[argIdx],"fix_flux")==0) { - argIdx++; - parse_field(arg,argIdx,thisField,thisIndex); - string fsetName(arg[argIdx++]); - XT_Function * f = nullptr; - // parse constant - if (narg == argIdx+1) { - f = XT_Function_Mgr::instance()->constant_function(atof(arg[argIdx])); - } - // parse function - else { - f = XT_Function_Mgr::instance()->function(&(arg[argIdx]),narg-argIdx); - } - prescribedDataMgr_->fix_flux(fsetName,thisField,thisIndex,f); - fieldMask_(thisField,PRESCRIBED_SOURCE) = true; - match = true; - } - - /*! \page man_unfix_flux fix_modify AtC unfix_flux - \section syntax - fix_modify AtC fix_flux - - = field name valid for type of physics, temperature | electron_temperature - - = name of set of element faces - \section examples - fix_modify atc unfix_flux temperature faceSet \n - - \section description - Command for removing prescribed normal fluxes e.g. heat_flux, stress. - \section restrictions - \section related - see \ref man_unfix_flux - \section default - */ - else if (strcmp(arg[argIdx],"unfix_flux")==0) { - argIdx++; - parse_field(arg,argIdx,thisField,thisIndex); - string fsetName(arg[argIdx++]); - prescribedDataMgr_->unfix_flux(fsetName,thisField,thisIndex); - fieldMask_(thisField,PRESCRIBED_SOURCE) = false; - match = true; - } - - - /*! \page man_fe_md_boundary fix_modify AtC fe_md_boundary - \section syntax - fix_modify AtC fe_md_boundary [args] - \section examples - fix_modify atc fe_md_boundary interpolate \n - \section description - Specifies different methods for computing fluxes between between the MD and FE integration regions. Faceset defines a faceset separating the MD and FE regions and uses finite element face quadrature to compute the flux. Interpolate uses a reconstruction scheme to approximate the flux, which is more robust but less accurate if the MD/FE boundary does correspond to a faceset. No boundary results in no fluxes between the systems being computed. - \section restrictions - If faceset is used, all the AtC non-boundary atoms must lie within and completely fill the domain enclosed by the faceset. - \section related - see \man_boundary_faceset for how to specify the faceset name. - \section default - Interpolate. - */ - else if (strcmp(arg[argIdx],"fe_md_boundary")==0) { - bndyIntType_ = FE_INTERPOLATION;// default - if(strcmp(arg[argIdx],"faceset")==0) { - argIdx++; - bndyIntType_ = FE_QUADRATURE; - string name(arg[argIdx++]); - bndyFaceSet_ = & ( (feEngine_->fe_mesh())->faceset(name)); - } - else if (strcmp(arg[argIdx],"interpolate")==0) { - argIdx++; - bndyIntType_ = FE_INTERPOLATION; - } - else if (strcmp(arg[argIdx],"no_boundary")==0) { - bndyIntType_ = NO_QUADRATURE; - } - else { - throw ATC_Error("Bad boundary integration type"); - } - } - - - - /*! \page man_boundary_faceset fix_modify AtC boundary_faceset - \section syntax - fix_modify AtC boundary_faceset [args] - \section examples - fix_modify AtC boundary_faceset is obndy - \section description - This command species the faceset name when using a faceset to compute the MD/FE boundary fluxes. The faceset must already exist. - \section restrictions - This is only valid when fe_md_boundary is set to faceset. - \section related - \man_fe_md_boundary - \section default - */ - else if (strcmp(arg[argIdx],"boundary_faceset")==0) { - argIdx++; - if (strcmp(arg[argIdx],"is")==0) { // replace existing faceset - argIdx++; - boundaryFaceNames_.clear(); - string name(arg[argIdx++]); - boundaryFaceNames_.insert(name); - match = true; - } - else if (strcmp(arg[argIdx],"add")==0) { // add this faceset to list - argIdx++; - string name(arg[argIdx]); - boundaryFaceNames_.insert(name); - match = true; - } - } - - /*! \page man_internal_quadrature fix_modify AtC internal_quadrature - \section syntax - fix_modify atc internal_quadrature [region] - \section examples - fix_modify atc internal_quadrature off - \section description - Command to use or not use atomic quadrature on internal elements - fully filled with atoms. By turning the internal quadrature off - these elements do not contribute to the governing PDE and the fields - at the internal nodes follow the weighted averages of the atomic data. - \section optional - Optional region tag specifies which finite element nodes will be treated - as being within the MD region. This option is only valid with - internal_quadrature off. - \section restrictions - \section related - \section default - on - */ - else if (strcmp(arg[argIdx],"internal_quadrature")==0) { - if (initialized_) { - throw ATC_Error("Cannot change internal_quadrature method after first run"); - } - argIdx++; - if (strcmp(arg[argIdx],"on")==0) { - argIdx++; - atomQuadForInternal_ = true; - match = true; - } - else if (strcmp(arg[argIdx],"off")==0) { - argIdx++; - if (argIdx == narg) { - atomQuadForInternal_ = false; - regionID_ = -1; - match = true; - } - else { - for (regionID_ = 0; regionID_ < lammpsInterface_->nregion(); regionID_++) - if (strcmp(arg[argIdx],lammpsInterface_->region_name(regionID_)) == 0) break; - if (regionID_ < lammpsInterface_->nregion()) { - atomQuadForInternal_ = false; - match = true; - } - else { - throw ATC_Error("Region " + string(arg[argIdx]) + " does not exist"); - } - } - } - if (match) { - needReset_ = true; - } - } - - else if (strcmp(arg[argIdx],"fix_robin")==0) { - argIdx++; - parse_field(arg,argIdx,thisField,thisIndex); - string fsetName(arg[argIdx++]); - UXT_Function * f = nullptr; - // parse linear - if (narg == argIdx+2) { - f = UXT_Function_Mgr::instance()->linear_function(atof(arg[argIdx]),atof(arg[argIdx+1])); - } - // parse function - else { - throw ATC_Error("unimplemented function"); - } - prescribedDataMgr_->fix_robin(fsetName,thisField,thisIndex,f); - fieldMask_(thisField,ROBIN_SOURCE) = true; - match = true; - } - else if (strcmp(arg[argIdx],"unfix_robin")==0) { - argIdx++; - parse_field(arg,argIdx,thisField,thisIndex); - string fsetName(arg[argIdx++]); - prescribedDataMgr_->unfix_robin(fsetName,thisField,thisIndex); - fieldMask_(thisField,ROBIN_SOURCE) = false; - match = true; - } - - - else if (strcmp(arg[argIdx],"fix_open")==0) { - argIdx++; - parse_field(arg,argIdx,thisField); - string fsetName(arg[argIdx++]); - prescribedDataMgr_->fix_open(fsetName,thisField); - fieldMask_(thisField,OPEN_SOURCE) = true; - match = true; - } - else if (strcmp(arg[argIdx],"unfix_open")==0) { - argIdx++; - parse_field(arg,argIdx,thisField); - string fsetName(arg[argIdx++]); - prescribedDataMgr_->unfix_open(fsetName,thisField); - fieldMask_(thisField,OPEN_SOURCE) = false; - match = true; - } - - /*! \page man_atomic_charge fix_modify AtC atomic_charge - \section syntax - fix_modify AtC atomic_charge - - = switch to activiate/deactiviate inclusion of intrinsic atomic charge in ATC - \section examples - fix_modify atc compute include atomic_charge - \section description - Determines whether AtC tracks the total charge as a finite element field - \section restrictions - Required for: electrostatics - \section related - \section default - if the atom charge is defined, default is on, otherwise default is off - */ - else if (strcmp(arg[argIdx],"include")==0) { - argIdx++; - if (strcmp(arg[argIdx],"atomic_charge")==0) { - trackCharge_ = true; - match = true; - needReset_ = true; - } - } - else if (strcmp(arg[argIdx],"omit")==0) { - argIdx++; - if (strcmp(arg[argIdx],"atomic_charge")==0) { - trackCharge_ = false; - match = true; - needReset_ = true; - } - } - - /*! \page man_source_integration fix_modify AtC source_integration - \section syntax - fix_modify AtC source_integration < fe | atom> - \section examples - fix_modify atc source_integration atom - \section description - \section restrictions - \section related - \section default - Default is fe - */ - else if (strcmp(arg[argIdx],"source_integration")==0) { - argIdx++; - if (strcmp(arg[argIdx],"fe")==0) { - sourceIntegration_ = FULL_DOMAIN; - } - else { - sourceIntegration_ = FULL_DOMAIN_ATOMIC_QUADRATURE_SOURCE; - } - match = true; - } - - /*! \page man_consistent_fe_initialization fix_modify AtC consistent_fe_initialization - \section syntax - fix_modify AtC consistent_fe_initialization - - = switch to activiate/deactiviate the initial setting of FE intrinsic field to match the projected MD field - \section examples - fix_modify atc consistent_fe_initialization on - \section description - Determines whether AtC initializes FE intrinsic fields (e.g., temperature) to match the projected MD values. This is particularly useful for fully overlapping simulations. - \section restrictions - Can be used with: thermal, two_temperature. - Cannot be used with time filtering on. Does not include boundary nodes. - \section related - \section default - Default is off - */ - else if (strcmp(arg[argIdx],"consistent_fe_initialization")==0) { - argIdx++; - if (strcmp(arg[argIdx],"on")==0) { - if (timeFilterManager_.filter_dynamics()) - throw ATC_Error("Consistent FE initialization cannot be used with time filtering"); - consistentInitialization_ = true; - match = true; - } - else if (strcmp(arg[argIdx],"off")==0) { - consistentInitialization_ = false; - match = true; - } - } - - // switch for equilibrium filtering start - /*! \page man_equilibrium_start fix_modify AtC equilibrium_start - \section syntax - fix_modify AtC equilibrium_start - - \section examples - fix_modify atc equilibrium_start on \n - - \section description - Starts filtered calculations assuming they start in equilibrium, i.e. perfect finite element force balance. - - \section restrictions - only needed before filtering is begun - - \section related - see \ref man_time_filter - - \section default - on - */ - else if (strcmp(arg[argIdx],"equilibrium_start")==0) { - argIdx++; - if (strcmp(arg[argIdx],"on")==0) { - equilibriumStart_ = true; - match = true; - } - else if (strcmp(arg[argIdx],"off")==0) { - equilibriumStart_ = false; - match = true; - } - } - - /*! \page man_mass_matrix fix_modify AtC mass_matrix - \section syntax - fix_modify AtC mass_matrix - - = activiate/deactiviate using the FE mass matrix in the MD region - \section examples - fix_modify atc mass_matrix fe - \section description - Determines whether AtC uses the FE mass matrix based on Gaussian quadrature or based on atomic quadrature in the MD region. This is useful for fully overlapping simulations to improve efficiency. - \section restrictions - Should not be used unless the FE region is contained within the MD region, otherwise the method will be unstable and inaccurate - \section related - \section default - Default is off - */ - - else if (strcmp(arg[argIdx],"mass_matrix")==0) { - argIdx++; - if (strcmp(arg[argIdx],"fe")==0) { - useFeMdMassMatrix_ = true; - match = true; - } - else { - useFeMdMassMatrix_ = false; - match = true; - } - if (match) { - needReset_ = true; - } - } - - /*! \page man_material fix_modify AtC material - \section syntax - fix_modify AtC material [elementset_name] [material_id] \n - \section examples - fix_modify AtC material gap_region 2 - \section description - Sets the material model in elementset_name to be of type material_id. - \section restrictions - The element set must already be created and the material must be specified in the material file given the the atc fix on construction - \section related - \section default - All elements default to the first material in the material file. - */ - else if (strcmp(arg[argIdx],"material")==0) { - argIdx++; - string elemsetName(arg[argIdx++]); - int matId = physicsModel_->material_index(arg[argIdx++]); - using std::set; - set elemSet = (feEngine_->fe_mesh())->elementset(elemsetName); - if(elementToMaterialMap_.size() == 0) { - throw ATC_Error("need mesh before material command"); - } - // set elementToMaterialMap - set::const_iterator iset; - for (iset = elemSet.begin(); iset != elemSet.end(); iset++) { - int ielem = *iset; - - // and the tag a string - elementToMaterialMap_(ielem) = matId; - } - match = true; - needReset_ = true; - } - - } // end else - // no match, call base class parser - if (!match) { - match = ATC_Method::modify(narg, arg); - } - return match; // return to FixATC - } - - //-------------------------------------------------- - /** PDE type */ - WeakEquation::PDE_Type ATC_Coupling::pde_type(const FieldName fieldName) const - { - const WeakEquation * weakEq = physicsModel_->weak_equation(fieldName); - if (weakEq == nullptr) return WeakEquation::PROJECTION_PDE; - return weakEq->type(); - } - //-------------------------------------------------- - /** is dynamic PDE */ - bool ATC_Coupling::is_dynamic(const FieldName fieldName) const - { - const WeakEquation * weakEq = physicsModel_->weak_equation(fieldName); - if (weakEq == nullptr) return false; - return (physicsModel_->weak_equation(fieldName)->type() == WeakEquation::DYNAMIC_PDE); - } - - - //-------------------------------------------------- - /** allow FE_Engine to construct data manager after mesh is constructed */ - void ATC_Coupling::construct_prescribed_data_manager () { - prescribedDataMgr_ = new PrescribedDataManager(feEngine_,fieldSizes_); - } - - //-------------------------------------------------- - // pack_fields - // bundle all allocated field matrices into a list - // for output needs - //-------------------------------------------------- - void ATC_Coupling::pack_fields(RESTART_LIST & data) - { - ATC_Method::pack_fields(data); - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - (_tiIt_->second)->pack_fields(data); - } - } - - //-------------------------------------------------------------- - // create_physics_model - // - method to create physics model - //-------------------------------------------------------------- - void ATC_Coupling::create_physics_model(const PhysicsType & physicsType, - string matFileName) - { - if (physicsModel_) { - throw ATC_Error("Attempted to create PhysicsModel multiple times in ATC_Coupling"); - } - // Create PhysicsModel based on physicsType - switch (physicsType) { - case NO_PHYSICS : - break; - case THERMAL : - physicsModel_ = new PhysicsModelThermal(matFileName); - break; - case ELASTIC : - physicsModel_ = new PhysicsModelElastic(matFileName); - break; - case SHEAR: - physicsModel_ = new PhysicsModelShear(matFileName); - break; - case SPECIES : - physicsModel_ = new PhysicsModelSpecies(matFileName); - break; - case THERMO_ELASTIC : - physicsModel_ = new PhysicsModelThermoElastic(matFileName); - break; - default: - throw ATC_Error("Unknown physics type in ATC_Coupling::create_physics_model"); - } - } - - //-------------------------------------------------------- - // construct_methods - // have managers instantiate requested algorithms - // and methods - //-------------------------------------------------------- - void ATC_Coupling::construct_methods() - { - ATC_Method::construct_methods(); - - // construct needed time filters for mass matrices - if (timeFilterManager_.need_reset()) { - init_filter(); - map::const_iterator field; - for (field = fieldSizes_.begin(); field!=fieldSizes_.end(); field++) { - FieldName thisField = field->first; - // fill in mass matrix time filters if needed - if (!massMatTimeFilters_[thisField]) - massMatTimeFilters_[thisField] = timeFilterManager_.construct(TimeFilterManager::INSTANTANEOUS); - } - } - - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - (_tiIt_->second)->construct_methods(); - } - atomicRegulator_->construct_methods(); - } - //------------------------------------------------------------------- - void ATC_Coupling::init_filter() - { - if (timeFilterManager_.need_reset()) { - map::const_iterator field; - for (field = fieldSizes_.begin(); field!=fieldSizes_.end(); field++) { - FieldName thisField = field->first; - int thisSize = field->second; - (nodalAtomicFieldsRoc_[thisField].set_quantity()).reset(nNodes_,thisSize); - } - } - } - //-------------------------------------------------------- - void ATC_Coupling::set_fixed_nodes() - { - // set fields - prescribedDataMgr_->set_fixed_fields(time(), - fields_,dot_fields_,ddot_fields_,dddot_fields_); - - - // set related data - map::const_iterator field; - for (field = fieldSizes_.begin(); field!=fieldSizes_.end(); field++) { - FieldName thisField = field->first; - int thisSize = field->second; - DENS_MAT & rhs(rhs_[thisField].set_quantity()); - for (int inode = 0; inode < nNodes_ ; ++inode) { - for (int thisIndex = 0; thisIndex < thisSize ; ++thisIndex) { - if (prescribedDataMgr_->is_fixed(inode,thisField,thisIndex)) { - rhs(inode,thisIndex) = 0.; - } - } - } - } - } - //-------------------------------------------------------- - void ATC_Coupling::set_initial_conditions() - { - // set fields - prescribedDataMgr_->set_initial_conditions(time(), - fields_,dot_fields_,ddot_fields_,dddot_fields_); - - // set (all) related data - map::const_iterator field; - for (field = fieldSizes_.begin(); field!=fieldSizes_.end(); field++) { - FieldName thisField = field->first; - int thisSize = field->second; - DENS_MAT & rhs(rhs_[thisField].set_quantity()); - for (int inode = 0; inode < nNodes_ ; ++inode) { - for (int thisIndex = 0; thisIndex < thisSize ; ++thisIndex) { - rhs(inode,thisIndex) = 0.; - } - } - } - } - //-------------------------------------------------------- - void ATC_Coupling::set_sources() - { - prescribedDataMgr_->set_sources(time(),sources_); // PRESCRIBED_SOURCE - extrinsicModelManager_.set_sources(fields_,extrinsicSources_); // EXTRINSIC_SOURCE - } - //----------------------------------------------------------------- - // this is w_a source_a - void ATC_Coupling::compute_sources_at_atoms(const RHS_MASK & rhsMask, - const FIELDS & fields, - const PhysicsModel * physicsModel, - FIELD_MATS & atomicSources) - { - if (shpFcnMask_) { - feEngine_->compute_source(rhsMask, - fields, - physicsModel, - atomMaterialGroupsMask_, - atomicWeightsMask_->quantity(), - shpFcnMask_->quantity(), - shpFcnDerivsMask_->quantity(), - atomicSources); - } - else { - for (FIELDS::const_iterator field = fields.begin(); - field != fields.end(); field++) { - FieldName thisFieldName = field->first; - FIELDS::const_iterator fieldItr = fields.find(thisFieldName); - const DENS_MAT & f = (fieldItr->second).quantity(); - atomicSources[thisFieldName].reset(f.nRows(),f.nCols()); - } - } - } - //----------------------------------------------------------------- - - void ATC_Coupling::compute_atomic_sources(const RHS_MASK & fieldMask, - const FIELDS & fields, - FIELDS & atomicSources) - { - - for (FIELDS::const_iterator field = fields.begin(); - field != fields.end(); field++) { - FieldName thisFieldName = field->first; - if (is_intrinsic(thisFieldName)) { - atomicSources[thisFieldName] = 0.; - if (fieldMask(thisFieldName,FLUX)) { - atomicSources[thisFieldName] = boundaryFlux_[thisFieldName]; - } - if (fieldMask(thisFieldName,PRESCRIBED_SOURCE)) { - atomicSources[thisFieldName] -= fluxMask_*(sources_[thisFieldName].quantity()); - } - - - // add in sources from extrinsic models - if (fieldMask(thisFieldName,EXTRINSIC_SOURCE)) - atomicSources[thisFieldName] -= fluxMask_*(extrinsicSources_[thisFieldName].quantity()); - - } - } - } - //----------------------------------------------------------------- - void ATC_Coupling::masked_atom_domain_rhs_tangent( - const pair row_col, - const RHS_MASK & rhsMask, - const FIELDS & fields, - SPAR_MAT & stiffness, - const PhysicsModel * physicsModel) - { - if (shpFcnMask_) { - feEngine_->compute_tangent_matrix(rhsMask, row_col, - fields, physicsModel, atomMaterialGroupsMask_, - atomicWeightsMask_->quantity(), shpFcnMask_->quantity(), - shpFcnDerivsMask_->quantity(),stiffness); - } - else { - stiffness.reset(nNodes_,nNodes_); - } - } - //----------------------------------------------------------------- - void ATC_Coupling::compute_rhs_tangent( - const pair row_col, - const RHS_MASK & rhsMask, - const FIELDS & fields, - SPAR_MAT & stiffness, - const IntegrationDomainType integrationType, - const PhysicsModel * physicsModel) - { - - if (integrationType == FULL_DOMAIN_ATOMIC_QUADRATURE_SOURCE) { - RHS_MASK rhsMaskFE = rhsMask; - RHS_MASK rhsMaskMD = rhsMask; rhsMaskMD = false; - for (FIELDS::const_iterator field = fields.begin(); - field != fields.end(); field++) { - FieldName thisFieldName = field->first; - if ( rhsMaskFE(thisFieldName,SOURCE) ) { - rhsMaskFE(thisFieldName,SOURCE) = false; - rhsMaskMD(thisFieldName,SOURCE) = true; - } - } - feEngine_->compute_tangent_matrix(rhsMaskFE, row_col, - fields , physicsModel, elementToMaterialMap_, stiffness); - masked_atom_domain_rhs_tangent(row_col, - rhsMaskMD, - fields, - stiffnessAtomDomain_, - physicsModel); - stiffness += stiffnessAtomDomain_; - - } - else { - feEngine_->compute_tangent_matrix(rhsMask, row_col, - fields , physicsModel, elementToMaterialMap_, stiffness); - } - ROBIN_SURFACE_SOURCE & robinFcn = *(prescribedDataMgr_->robin_functions()); - feEngine_->add_robin_tangent(rhsMask, fields, time(), robinFcn, stiffness); - OPEN_SURFACE & openFaces = *(prescribedDataMgr_->open_faces()); - feEngine_->add_open_tangent(rhsMask, fields, openFaces, stiffness); - } - //----------------------------------------------------------------- - void ATC_Coupling::tangent_matrix( - const pair row_col, - const RHS_MASK & rhsMask, - const PhysicsModel * physicsModel, - SPAR_MAT & stiffness) - { - feEngine_->compute_tangent_matrix(rhsMask, row_col, - fields_ , physicsModel, elementToMaterialMap_, stiffness); - } - //----------------------------------------------------------------- - void ATC_Coupling::compute_rhs_vector(const RHS_MASK & rhsMask, - const FIELDS & fields, - FIELDS & rhs, - const IntegrationDomainType domain, - const PhysicsModel * physicsModel) - { - if (!physicsModel) physicsModel = physicsModel_; - - // compute FE contributions - - evaluate_rhs_integral(rhsMask,fields,rhs,domain,physicsModel); - - for (int n = 0; n < rhsMask.nRows(); n++) { - FieldName thisFieldName = FieldName(n); - if (rhsMask(thisFieldName,PRESCRIBED_SOURCE)) { - if (is_intrinsic(thisFieldName)) { - rhs[thisFieldName] += fluxMaskComplement_*(sources_[thisFieldName].quantity()); - } - else { - rhs[thisFieldName] += sources_[thisFieldName].quantity(); - } - } - - // add in sources from extrinsic models - if (rhsMask(thisFieldName,EXTRINSIC_SOURCE)) { - if (is_intrinsic(thisFieldName)) { - rhs[thisFieldName] += fluxMaskComplement_*(extrinsicSources_[thisFieldName].quantity()); - } - else { - rhs[thisFieldName] += extrinsicSources_[thisFieldName].quantity(); - } - } - - } - ROBIN_SURFACE_SOURCE & robinFcn = *(prescribedDataMgr_->robin_functions()); - feEngine_->add_robin_fluxes(rhsMask, fields, time(), robinFcn, rhs); - OPEN_SURFACE & openFaces = *(prescribedDataMgr_->open_faces()); - feEngine_->add_open_fluxes(rhsMask, fields, openFaces, rhs); - } - //----------------------------------------------------------------- - void ATC_Coupling::masked_atom_domain_rhs_integral( - const Array2D & rhsMask, - const FIELDS & fields, FIELDS & rhs, - const PhysicsModel * physicsModel) - { - if (shpFcnMask_) { - feEngine_->compute_rhs_vector(rhsMask, - fields, - physicsModel, - atomMaterialGroupsMask_, - atomicWeightsMask_->quantity(), - shpFcnMask_->quantity(), - shpFcnDerivsMask_->quantity(), - rhs); - } - else { - for (FIELDS::const_iterator field = fields.begin(); - field != fields.end(); field++) { - FieldName thisFieldName = field->first; - FIELDS::const_iterator fieldItr = fields.find(thisFieldName); - const DENS_MAT & f = (fieldItr->second).quantity(); - (rhs[thisFieldName].set_quantity()).reset(f.nRows(),f.nCols()); - } - } - } - //----------------------------------------------------------------- - void ATC_Coupling::evaluate_rhs_integral( - const Array2D & rhsMask, - const FIELDS & fields, FIELDS & rhs, - const IntegrationDomainType integrationType, - const PhysicsModel * physicsModel) - { - - if (!physicsModel) physicsModel = physicsModel_; - - - if (integrationType == FE_DOMAIN ) { - feEngine_->compute_rhs_vector(rhsMask, - fields, - physicsModel, - elementToMaterialMap_, - rhs, false, - &(elementMask_->quantity())); - masked_atom_domain_rhs_integral(rhsMask, - fields, - rhsAtomDomain_, - physicsModel); - for (FIELDS::const_iterator field = fields.begin(); - field != fields.end(); field++) { - FieldName thisFieldName = field->first; - rhs[thisFieldName] -= rhsAtomDomain_[thisFieldName].quantity(); - } - } - else if (integrationType == ATOM_DOMAIN) { - - masked_atom_domain_rhs_integral(rhsMask, - fields, - rhs, - physicsModel); - } - else if (integrationType == FULL_DOMAIN_ATOMIC_QUADRATURE_SOURCE) { - RHS_MASK rhsMaskFE = rhsMask; - RHS_MASK rhsMaskMD = rhsMask; rhsMaskMD = false; - for (FIELDS::const_iterator field = fields.begin(); - field != fields.end(); field++) { - FieldName thisFieldName = field->first; - if ( rhsMaskFE(thisFieldName,SOURCE) ) { - rhsMaskFE(thisFieldName,SOURCE) = false; - rhsMaskMD(thisFieldName,SOURCE) = true; - } - } - feEngine_->compute_rhs_vector(rhsMaskFE, - fields, - physicsModel, - elementToMaterialMap_, - rhs); - masked_atom_domain_rhs_integral(rhsMaskMD, - fields, - rhsAtomDomain_, - physicsModel); - for (FIELDS::const_iterator field = fields.begin(); - field != fields.end(); field++) { - FieldName thisFieldName = field->first; - - if ( ((rhs[thisFieldName].quantity()).size() > 0) - && ((rhsAtomDomain_[thisFieldName].quantity()).size() > 0) ) - rhs[thisFieldName] += rhsAtomDomain_[thisFieldName].quantity(); - } - } - else if (integrationType == FULL_DOMAIN_FREE_ONLY) { - feEngine_->compute_rhs_vector(rhsMask, - fields, - physicsModel, - elementToMaterialMap_, - rhs, true); - } - else { // domain == FULL_DOMAIN - feEngine_->compute_rhs_vector(rhsMask, - fields, - physicsModel, - elementToMaterialMap_, - rhs); - } - } - - //-------------------------------------------------- - bool ATC_Coupling::reset_methods() const - { - bool resetMethods = ATC_Method::reset_methods() || atomicRegulator_->need_reset(); - for (_ctiIt_ = timeIntegrators_.begin(); _ctiIt_ != timeIntegrators_.end(); ++_ctiIt_) { - resetMethods |= (_ctiIt_->second)->need_reset(); - } - return resetMethods; - } - //-------------------------------------------------- - void ATC_Coupling::initialize() - { - // initialize physics model - if (physicsModel_) physicsModel_->initialize(); - - ATC_Method::initialize(); - - // initialized_ is set to true by derived class initialize() - // STEP 6 - data initialization continued: set initial conditions - if (!initialized_) { - // Apply integration masking and new ICs - // initialize schedule derivatives - try { - set_initial_conditions(); - } - catch (ATC::ATC_Error& atcError) { - if (!useRestart_) - throw; - } - } - - // initialize and fix computational geometry, this can be changed in the future for Eulerian calculations that fill and empty elements which is why it is outside a !initialized_ guard - internalElement_->unfix_quantity(); - if (ghostElement_) ghostElement_->unfix_quantity(); - internalElement_->quantity(); - if (ghostElement_) ghostElement_->quantity(); - nodalGeometryType_->quantity(); - internalElement_->fix_quantity(); - if (ghostElement_) ghostElement_->fix_quantity(); - reset_flux_mask(); - - // setup grouping of atoms by material - reset_atom_materials(); - - // reset time filters if needed - if (timeFilterManager_.need_reset()) { - if ((!initialized_) || (atomToElementMapType_ == EULERIAN)) { - map::const_iterator field; - for (field = fieldSizes_.begin(); field!=fieldSizes_.end(); field++) { - FieldName thisField = field->first; - if (is_intrinsic(thisField) && is_dynamic(thisField)) { - compute_mass_matrix(thisField); - if (!useConsistentMassMatrix_(thisField) && !useFeMdMassMatrix_) { - massMatsMd_[thisField] = massMatsMdInstantaneous_[thisField].quantity(); - massMatsAq_[thisField] = massMatsAqInstantaneous_[thisField].quantity(); - update_mass_matrix(thisField); - } - } - } - } - } - - // prepare computes for first timestep - lammpsInterface_->computes_addstep(lammpsInterface_->ntimestep()+1); - - // resetting precedence: - // time integrator -> kinetostat/thermostat -> time filter - // init_filter uses fieldRateNdFiltered which comes from the time integrator, - // which is why the time integrator is initialized first - - // other initializations - if (reset_methods()) { - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - (_tiIt_->second)->initialize(); - } - atomicRegulator_->initialize(); - } - extrinsicModelManager_.initialize(); - if (timeFilterManager_.need_reset()) {// reset thermostat power - init_filter(); - } - // clears need for reset - timeFilterManager_.initialize(); - ghostManager_.initialize(); - - if (!initialized_) { - // initialize sources based on initial FE temperature - double dt = lammpsInterface_->dt(); - prescribedDataMgr_->set_sources(time()+0.5*dt,sources_); - extrinsicModelManager_.set_sources(fields_,extrinsicSources_); - atomicRegulator_->compute_boundary_flux(fields_); - compute_atomic_sources(fieldMask_,fields_,atomicSources_); - - // read in field data if necessary - if (useRestart_) { - RESTART_LIST data; - read_restart_data(restartFileName_,data); - useRestart_ = false; - } - - // set consistent initial conditions, if requested - if (!timeFilterManager_.filter_dynamics() && consistentInitialization_) { - - const INT_ARRAY & nodeType(nodalGeometryType_->quantity()); - - if (fieldSizes_.find(VELOCITY) != fieldSizes_.end()) { - DENS_MAT & velocity(fields_[VELOCITY].set_quantity()); - DENS_MAN * nodalAtomicVelocity(interscaleManager_.dense_matrix("NodalAtomicVelocity")); - const DENS_MAT & atomicVelocity(nodalAtomicVelocity->quantity()); - for (int i = 0; iquantity()); - - for (int i = 0; iquantity()); - for (int i = 0; iquantity()); - for (int i = 0; iquantity()); - for (int i = 0; i::const_iterator field; - for (field = fieldSizes_.begin(); field!=fieldSizes_.end(); field++) { - FieldName thisField = field->first; - int thisSize = field->second; - - // Allocate fields, initialize to default values, set up initial schedule - - fields_[thisField].reset(nNodes_,thisSize); - dot_fields_[thisField].reset(nNodes_,thisSize); - ddot_fields_[thisField].reset(nNodes_,thisSize); - dddot_fields_[thisField].reset(nNodes_,thisSize); - - // Allocate restricted fields - if (is_intrinsic(thisField)) { - nodalAtomicFields_[thisField].reset(nNodes_,thisSize); - nodalAtomicFieldsRoc_[thisField].reset(nNodes_,thisSize); - } - - // Dimension finite element rhs matrix - rhs_[thisField].reset(nNodes_,thisSize); - rhsAtomDomain_[thisField].reset(nNodes_,thisSize); - - sources_[thisField].reset(nNodes_,thisSize); - extrinsicSources_[thisField].reset(nNodes_,thisSize); - boundaryFlux_[thisField].reset(nNodes_,thisSize); - - if (is_intrinsic(thisField) && is_dynamic(thisField)) { - massMats_[thisField].reset(nNodes_,nNodes_); // PARALLELIZE - massMatsFE_[thisField].reset(nNodes_,nNodes_); - massMatsAq_[thisField].reset(nNodes_,nNodes_); - massMatsMd_[thisField].reset(nNodes_,nNodes_); - massMatsMdInstantaneous_[thisField].reset(nNodes_,nNodes_); - massMatsAqInstantaneous_[thisField].reset(nNodes_,nNodes_); - massMatsInv_[thisField].reset(nNodes_,nNodes_); // PARALLELIZE - massMatsMdInv_[thisField].reset(nNodes_,nNodes_); // PARALLELIZE - } - else { - // no MD mass matrices needed, regular matrices computed in extrinsic model - if (useConsistentMassMatrix_(thisField)) { - // compute FE mass matrix in full domain - - consistentMassMats_[thisField].reset(nNodes_,nNodes_); // PARALLELIZE - consistentMassMatsInv_[thisField].reset(nNodes_,nNodes_); // PARALLELIZE - } - else { - massMats_[thisField].reset(nNodes_,nNodes_); // PARALLELIZE - massMatsInv_[thisField].reset(nNodes_,nNodes_); // PARALLELIZE - } - } - } - } - } - //-------------------------------------------------------- - // create_full_element_mask - // constructs element mask which only masks out - // null elements - //-------------------------------------------------------- - MatrixDependencyManager * ATC_Coupling::create_full_element_mask() - { - MatrixDependencyManager * elementMaskMan = new MatrixDependencyManager(feEngine_->num_elements(),1); - DenseMatrix & elementMask(elementMaskMan->set_quantity()); - elementMask = true; - - const set & nullElements = feEngine_->null_elements(); - set::const_iterator iset; - for (iset = nullElements.begin(); iset != nullElements.end(); iset++) { - int ielem = *iset; - elementMask(ielem,0) = false; - } - - return elementMaskMan; - } - //-------------------------------------------------------- - // create_element_set_mask - // constructs element mask based on an element set, - // uses ints for MPI communication later - //-------------------------------------------------------- - MatrixDependencyManager * ATC_Coupling::create_element_set_mask(const string & elementSetName) - { - MatrixDependencyManager * elementMaskMan = new MatrixDependencyManager(feEngine_->num_elements(),1); - DenseMatrix & elementMask(elementMaskMan->set_quantity()); - elementMask = false; - - const set & elementSet((feEngine_->fe_mesh())->elementset(elementSetName)); - set::const_iterator iset; - for (iset = elementSet.begin(); iset != elementSet.end(); ++iset) { - int ielem = *iset; - elementMask(ielem,0) = true; - } - - const set & nullElements = feEngine_->null_elements(); - for (iset = nullElements.begin(); iset != nullElements.end(); iset++) { - int ielem = *iset; - elementMask(ielem,0) = false; - } - - return elementMaskMan; - } - //-------------------------------------------------------- - // set_computational_geometry - // constructs needed transfer operators which define - // hybrid atom/FE computational geometry - //-------------------------------------------------------- - void ATC_Coupling::set_computational_geometry() - { - ATC_Method::set_computational_geometry(); - - // does element contain internal atoms - if (internalElementSet_.size()) { - // set up elements and maps based on prescribed element sets - internalElement_ = create_element_set_mask(internalElementSet_); - } - else { - internalElement_ = new AtomTypeElement(this,atomElement_); - } - interscaleManager_.add_dense_matrix_int(internalElement_, - "ElementHasInternal"); - - if (groupbitGhost_) { - atomGhostElement_ = new AtomToElementMap(this, - atomGhostCoarseGrainingPositions_, - GHOST); - interscaleManager_.add_per_atom_int_quantity(atomGhostElement_, - "AtomGhostElement"); - - // does element contain ghost atoms - ghostElement_ = new AtomTypeElement(this,atomGhostElement_); - interscaleManager_.add_dense_matrix_int(ghostElement_, - "ElementHasGhost"); - } - - // element masking for approximate right-hand side FE atomic quadrature - if (atomQuadForInternal_) { - elementMask_ = create_full_element_mask(); - } - else { - if (internalElementSet_.size()) { - // when geometry is based on elements, there are no mixed elements - elementMask_ = new MatrixDependencyManager; - (elementMask_->set_quantity()).reset(feEngine_->num_elements(),1); - } - else { - elementMask_ = new ElementMask(this); - } - internalToMask_ = new AtomToElementset(this,elementMask_); - interscaleManager_.add_per_atom_int_quantity(internalToMask_, - "InternalToMaskMap"); - } - interscaleManager_.add_dense_matrix_bool(elementMask_, - "ElementMask"); - - if (useFeMdMassMatrix_) { - if (atomQuadForInternal_) { - elementMaskMass_ = elementMask_; - } - else { - elementMaskMass_ = create_full_element_mask(); - interscaleManager_.add_dense_matrix_bool(elementMaskMass_, - "NonNullElementMask"); - } - - elementMaskMassMd_ = new AtomElementMask(this); - interscaleManager_.add_dense_matrix_bool(elementMaskMassMd_, - "InternalElementMask"); - } - - // assign element and node types for computational geometry - if (internalElementSet_.size()) { - nodalGeometryType_ = new NodalGeometryTypeElementSet(this); - } - else { - nodalGeometryType_ = new NodalGeometryType(this); - } - interscaleManager_.add_dense_matrix_int(nodalGeometryType_, - "NodalGeometryType"); - } - //-------------------------------------------------------- - // construct_interpolant - // constructs: interpolant, accumulant, weights, and spatial derivatives - //-------------------------------------------------------- - void ATC_Coupling::construct_interpolant() - { - // finite element shape functions for interpolants - PerAtomShapeFunction * atomShapeFunctions = new PerAtomShapeFunction(this); - interscaleManager_.add_per_atom_sparse_matrix(atomShapeFunctions,"Interpolant"); - shpFcn_ = atomShapeFunctions; - - // use shape functions for accumulants if no kernel function is provided - if (!kernelFunction_) { - accumulant_ = shpFcn_; - } - else { - if (kernelOnTheFly_) throw ATC_Error("ATC_Coupling::construct_transfers - on the fly kernel evaluations not supported"); - PerAtomKernelFunction * atomKernelFunctions = new PerAtomKernelFunction(this); - interscaleManager_.add_per_atom_sparse_matrix(atomKernelFunctions, - "Accumulant"); - accumulant_ = atomKernelFunctions; - accumulantWeights_ = new AccumulantWeights(accumulant_); - mdMassNormalization_ = false; - } - - this->create_atom_volume(); - - // masked atom weights - if (atomQuadForInternal_) { - atomicWeightsMask_ = atomVolume_; - } - else { - atomicWeightsMask_ = new MappedDiagonalMatrix(this, - atomVolume_, - internalToMask_); - interscaleManager_.add_diagonal_matrix(atomicWeightsMask_, - "AtomWeightsMask"); - } - // nodal volumes for mass matrix, relies on atomVolumes constructed in base class construct_transfers - nodalAtomicVolume_ = new AdmtfShapeFunctionRestriction(this,atomVolume_,shpFcn_); - interscaleManager_.add_dense_matrix(nodalAtomicVolume_,"NodalAtomicVolume"); - - // shape function derivatives, masked shape function and derivatives if needed for FE quadrature in atomic domain - if (atomQuadForInternal_) { - shpFcnDerivs_ = new PerAtomShapeFunctionGradient(this); - interscaleManager_.add_vector_sparse_matrix(shpFcnDerivs_, - "InterpolantGradient"); - - shpFcnMask_ = shpFcn_; - shpFcnDerivsMask_ = shpFcnDerivs_; - } - else { - bool hasMaskedElt = false; - const DenseMatrix & elementMask(elementMask_->quantity()); - for (int i = 0; i < elementMask.size(); ++i) { - if (elementMask(i,0)) { - hasMaskedElt = true; - break; - } - } - if (hasMaskedElt) { - shpFcnDerivs_ = new PerAtomShapeFunctionGradient(this); - interscaleManager_.add_vector_sparse_matrix(shpFcnDerivs_, - "InterpolantGradient"); - - shpFcnMask_ = new RowMappedSparseMatrix(this, - shpFcn_, - internalToMask_); - interscaleManager_.add_sparse_matrix(shpFcnMask_, - "ShapeFunctionMask"); - shpFcnDerivsMask_ = new RowMappedSparseMatrixVector(this, - shpFcnDerivs_, - internalToMask_); - interscaleManager_.add_vector_sparse_matrix(shpFcnDerivsMask_,"ShapeFunctionGradientMask"); - } - } - } - //-------------------------------------------------------- - // construct_molecule_transfers - //-------------------------------------------------------- - void ATC_Coupling::construct_molecule_transfers() - { - - map >::const_iterator molecule; - PerAtomQuantity * atomProcGhostCoarseGrainingPositions = interscaleManager_.per_atom_quantity("AtomicProcGhostCoarseGrainingPositions"); - FundamentalAtomQuantity * mass = interscaleManager_.fundamental_atom_quantity(LammpsInterface::ATOM_MASS, - PROC_GHOST); - for (molecule = moleculeIds_.begin(); molecule != moleculeIds_.end(); molecule++) { - const string moleculeName = molecule->first; - int groupbit = (molecule->second).second; - SmallMoleculeSet * smallMoleculeSet = new SmallMoleculeSet(this,groupbit); - smallMoleculeSet->initialize(); - interscaleManager_.add_small_molecule_set(smallMoleculeSet,moleculeName); - SmallMoleculeCentroid * moleculeCentroid = - new SmallMoleculeCentroid(this,mass,smallMoleculeSet,atomProcGhostCoarseGrainingPositions); - interscaleManager_.add_dense_matrix(moleculeCentroid,"MoleculeCentroid"+moleculeName); - - // shape function at molecular coordinates - PointToElementMap * elementMapMol = - new PointToElementMap(this,moleculeCentroid); - interscaleManager_.add_dense_matrix_int(elementMapMol, - "ElementMap"+moleculeName); - InterpolantSmallMolecule * shpFcnMol = new InterpolantSmallMolecule(this, - elementMapMol, moleculeCentroid, smallMoleculeSet); - interscaleManager_.add_sparse_matrix(shpFcnMol, - "ShapeFunction"+moleculeName); - } - } - //-------------------------------------------------------- - // construct_transfers - // constructs needed transfer operators - //-------------------------------------------------------- - void ATC_Coupling::construct_transfers() - { - ATC_Method::construct_transfers(); - - if (!useFeMdMassMatrix_) { - // transfer for MD mass matrices based on requested intrinsic fields - if (fieldSizes_.find(TEMPERATURE) != fieldSizes_.end()) { - // classical thermodynamic heat capacity of the atoms - HeatCapacity * heatCapacity = new HeatCapacity(this); - interscaleManager_.add_per_atom_quantity(heatCapacity, - "AtomicHeatCapacity"); - - // atomic thermal mass matrix - nodalAtomicHeatCapacity_ = new AtfShapeFunctionRestriction(this, - heatCapacity, - shpFcn_); - interscaleManager_.add_dense_matrix(nodalAtomicHeatCapacity_, - "NodalAtomicHeatCapacity"); - } - if ((fieldSizes_.find(VELOCITY) != fieldSizes_.end()) || (fieldSizes_.find(DISPLACEMENT) != fieldSizes_.end())) { - // atomic momentum mass matrix - FundamentalAtomQuantity * atomicMass = interscaleManager_.fundamental_atom_quantity(LammpsInterface::ATOM_MASS); - nodalAtomicMass_ = new AtfShapeFunctionRestriction(this, - atomicMass, - shpFcn_); - interscaleManager_.add_dense_matrix(nodalAtomicMass_, - "AtomicMomentumMassMat"); - } - if (fieldSizes_.find(MASS_DENSITY) != fieldSizes_.end()) { - // atomic dimensionless mass matrix - ConstantQuantity * atomicOnes = new ConstantQuantity(this,1); - interscaleManager_.add_per_atom_quantity(atomicOnes,"AtomicOnes"); - nodalAtomicCount_ = new AtfShapeFunctionRestriction(this, - atomicOnes, - shpFcn_); - interscaleManager_.add_dense_matrix(nodalAtomicCount_, - "AtomicDimensionlessMassMat"); - } - } - - extrinsicModelManager_.construct_transfers(); - } - //-------------------------------------------------- - void ATC_Coupling::delete_mass_mat_time_filter(FieldName /* thisField */) - { - } - //-------------------------------------------------- - void ATC_Coupling::set_mass_mat_time_filter(FieldName thisField,TimeFilterManager::FilterIntegrationType filterIntegrationType) - { - massMatTimeFilters_[thisField] = timeFilterManager_.construct(filterIntegrationType); - } - //-------------------------------------------------------------- - /** method to trigger construction of mesh data after mesh construction */ - //-------------------------------------------------------------- - void ATC_Coupling::initialize_mesh_data() - { - int nelts = feEngine_->fe_mesh()->num_elements(); - elementToMaterialMap_.reset(nelts); - elementToMaterialMap_ = 0; - - construct_prescribed_data_manager(); - meshDataInitialized_ = true; - } - //-------------------------------------------------------- - - void ATC_Coupling::reset_flux_mask() - { - int i; - // this is exact only for uniform meshes and certain types of atomic weights - // \int_{\Omega_MD} N_I dV = \sum_\alpha N_I\alpha V_\alpha - fluxMask_.reset((invNodeVolumes_.quantity()) - * (nodalAtomicVolume_->quantity())); - - DIAG_MAT id(fluxMask_.nRows(),fluxMask_.nCols()); - id = 1.0; - fluxMaskComplement_ = id + -1.0*fluxMask_; - - // set flux masks for nodes we can tell by geometry - const INT_ARRAY & nodeType(nodalGeometryType_->quantity()); - for (i = 0; i < nNodes_; ++i) { - if (nodeType(i,0)==MD_ONLY) { - fluxMask_(i,i) = 1.; - fluxMaskComplement_(i,i) = 0.; - } - else if (nodeType(i,0)==FE_ONLY) { - fluxMask_(i,i) = 0.; - fluxMaskComplement_(i,i) = 1.; - } - } - } - - //-------------------------------------------------------- - void ATC_Coupling::compute_mass_matrix(FieldName thisField, PhysicsModel * physicsModel) - { - - if (!physicsModel) physicsModel = physicsModel_; - if (useConsistentMassMatrix_(thisField)) { - // compute FE mass matrix in full domain - - Array massMask(1); - massMask(0) = thisField; - - feEngine_->compute_mass_matrix(massMask,fields_,physicsModel, - elementToMaterialMap_,consistentMassMats_, - &(elementMask_->quantity())); - // brute force computation of inverse - consistentMassMatsInv_[thisField] = inv((consistentMassMats_[thisField].quantity()).dense_copy()); - } - else if (! is_intrinsic(thisField)) { - Array massMask(1); - massMask(0) = thisField; - - feEngine_->compute_lumped_mass_matrix(massMask,fields_,physicsModel, - elementToMaterialMap_,massMats_, - &(elementMask_->quantity())); - const DIAG_MAT & myMassMat(massMats_[thisField].quantity()); - DIAG_MAT & myMassMatInv(massMatsInv_[thisField].set_quantity()); - for (int iNode = 0; iNode < nNodes_; iNode++) { - - if (fabs(myMassMat(iNode,iNode))>0) - myMassMatInv(iNode,iNode) = 1./myMassMat(iNode,iNode); - else - myMassMatInv(iNode,iNode) = 0.; - } - } - else { // lumped mass matrix - // compute FE mass matrix in full domain - Array massMask(1); - massMask(0) = thisField; - - if (useFeMdMassMatrix_) { - feEngine_->compute_lumped_mass_matrix(massMask,fields_,physicsModel, - elementToMaterialMap_,massMats_, - &(elementMaskMass_->quantity())); - const DIAG_MAT & myMassMat(massMats_[thisField].quantity()); - DIAG_MAT & myMassMatInv(massMatsInv_[thisField].set_quantity()); - DIAG_MAT & myMassMatMdInv(massMatsMdInv_[thisField].set_quantity()); - - feEngine_->compute_lumped_mass_matrix(massMask,fields_,physicsModel, - elementToMaterialMap_,massMatsMd_, - &(elementMaskMassMd_->quantity())); - const DIAG_MAT & myMassMatMd(massMatsMd_[thisField].quantity()); - // compute inverse mass matrices since we're using lumped masses - for (int iNode = 0; iNode < nNodes_; iNode++) { - - if (fabs(myMassMat(iNode,iNode))>0) - myMassMatInv(iNode,iNode) = 1./myMassMat(iNode,iNode); - else - myMassMatInv(iNode,iNode) = 0.; - - if (fabs(myMassMatMd(iNode,iNode))>0) - myMassMatMdInv(iNode,iNode) = 1./myMassMatMd(iNode,iNode); - else - myMassMatMdInv(iNode,iNode) = 0.; - } - } - else { - feEngine_->compute_lumped_mass_matrix(massMask,fields_,physicsModel, - elementToMaterialMap_,massMatsFE_, - &(elementMask_->quantity())); - // fully remove contributions from internal nodes - - DIAG_MAT & myMassMatFE(massMatsFE_[thisField].set_quantity()); - //myMassMatFE.print("MMFE"); - if (!atomQuadForInternal_) { - const INT_ARRAY & nodeType(nodalGeometryType_->quantity()); - for (int iNode = 0; iNode < nNodes_; iNode++) - if (nodeType(iNode,0)==MD_ONLY) { - myMassMatFE(iNode,iNode) = 0.; - } - } - - // atomic quadrature for FE mass matrix in atomic domain - if (shpFcnMask_) { - feEngine_->compute_lumped_mass_matrix(massMask,fields_,physicsModel,atomMaterialGroupsMask_, - atomicWeightsMask_->quantity(),shpFcnMask_->quantity(), - massMatsAqInstantaneous_); - } - else { - (massMatsAqInstantaneous_[thisField].set_quantity()).reset(nNodes_,nNodes_); - } - - // set up mass MD matrices - compute_md_mass_matrix(thisField,massMatsMdInstantaneous_[thisField].set_quantity()); - } - } - } - //-------------------------------------------------------- - void ATC_Coupling::update_mass_matrix(FieldName thisField) - { - DIAG_MAT & myMassMat(massMats_[thisField].set_quantity()); - DIAG_MAT & myMassMatInv(massMatsInv_[thisField].set_quantity()); - DIAG_MAT & myMassMatMDInv(massMatsMdInv_[thisField].set_quantity()); - const DIAG_MAT & myMassMatMD(massMatsMd_[thisField].quantity()); - - myMassMat = massMatsFE_[thisField].quantity(); - // remove contributions from overlap by approximate quadrature - myMassMat -= massMatsAq_[thisField].quantity(); - // add contributions from atomic region - myMassMat += myMassMatMD; - - // compute inverse mass matrices since we're using lumped masses - for (int iNode = 0; iNode < nNodes_; iNode++) { - - if (fabs(myMassMatMD(iNode,iNode))>0) { - myMassMatMDInv(iNode,iNode) = 1./myMassMatMD(iNode,iNode); - } - else - myMassMatMDInv(iNode,iNode) = 0.; - - if (fabs(myMassMat(iNode,iNode))>0) { - myMassMatInv(iNode,iNode) = 1./myMassMat(iNode,iNode); - } - else - myMassMatInv(iNode,iNode) = 0.; - } - } - - //--------------------------------------------------------- - // compute_md_mass_matrix - // compute the mass matrix arising from only atomistic - // quadrature and contributions as a summation - //--------------------------------------------------------- - void ATC_Coupling::compute_md_mass_matrix(FieldName thisField, - DIAG_MAT & massMat) - { - - if (thisField == TEMPERATURE) { - massMat.shallowreset(nodalAtomicHeatCapacity_->quantity()); - } - - else if (thisField == DISPLACEMENT || thisField == VELOCITY) { - massMat.shallowreset(nodalAtomicMass_->quantity()); - } - else if (thisField == MASS_DENSITY || thisField == SPECIES_CONCENTRATION) { - massMat.shallowreset(nodalAtomicVolume_->quantity()); - } - } - - //-------------------------------------------------- - // write_restart_file - // bundle matrices that need to be saved and call - // fe_engine to write the file - //-------------------------------------------------- - void ATC_Coupling::write_restart_data(string fileName, RESTART_LIST & data) - { - atomicRegulator_->pack_fields(data); - ATC_Method::write_restart_data(fileName,data); - } - - //-------------------------------------------------- - // read_restart_file - // bundle matrices that need to be saved and call - // fe_engine to write the file - //-------------------------------------------------- - void ATC_Coupling::read_restart_data(string fileName, RESTART_LIST & data) - { - atomicRegulator_->pack_fields(data); - ATC_Method::read_restart_data(fileName,data); - } - - //-------------------------------------------------- - void ATC_Coupling::reset_nlocal() - { - ATC_Method::reset_nlocal(); - atomicRegulator_->reset_nlocal(); - } - - //-------------------------------------------------------- - void ATC_Coupling::reset_atom_materials() - { - int nMaterials = physicsModel_->nMaterials(); - atomMaterialGroups_.reset(nMaterials); - atomMaterialGroupsMask_.reset(nMaterials); - - for (int i = 0; i < nMaterials; i++) { - atomMaterialGroups_(i).clear(); - atomMaterialGroupsMask_(i).clear(); - } - - const INT_ARRAY & atomToElementMap(atomElement_->quantity()); - for (int i = 0; i < nLocal_; i++) { - atomMaterialGroups_(elementToMaterialMap_(atomToElementMap(i,0))).insert(i); - } - if (atomQuadForInternal_) { - for (int i = 0; i < nLocal_; i++) { - atomMaterialGroupsMask_(elementToMaterialMap_(atomToElementMap(i,0))).insert(i); - } - } - else { - const INT_ARRAY & map(internalToMask_->quantity()); - for (int i = 0; i < nLocal_; i++) { - int idx = map(i,0); - if (idx > -1) { - atomMaterialGroupsMask_(elementToMaterialMap_(atomToElementMap(i,0))).insert(idx); - } - } - } - - atomicRegulator_->reset_atom_materials(elementToMaterialMap_, - atomElement_); - } - - //-------------------------------------------------------- - // pre_init_integrate - // time integration before the lammps atomic - // integration of the Verlet step 1 - //-------------------------------------------------------- - void ATC_Coupling::pre_init_integrate() - { - ATC_Method::pre_init_integrate(); - double dt = lammpsInterface_->dt(); - - // Perform any initialization, no actual integration - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - (_tiIt_->second)->pre_initial_integrate1(dt); - } - - // Apply controllers to atom velocities, if needed - atomicRegulator_->apply_pre_predictor(dt,lammpsInterface_->ntimestep()); - - // predict nodal fields and time derivatives - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - (_tiIt_->second)->pre_initial_integrate2(dt); - } - extrinsicModelManager_.pre_init_integrate(); - } - - //-------------------------------------------------------- - // init_integrate - // time integration of lammps atomic quantities - //-------------------------------------------------------- - void ATC_Coupling::init_integrate() - { - atomTimeIntegrator_->init_integrate_velocity(dt()); - ghostManager_.init_integrate_velocity(dt()); - // account for other fixes doing time integration - interscaleManager_.fundamental_force_reset(LammpsInterface::ATOM_VELOCITY); - - // apply constraints to velocity - atomicRegulator_->apply_mid_predictor(dt(),lammpsInterface_->ntimestep()); - - atomTimeIntegrator_->init_integrate_position(dt()); - ghostManager_.init_integrate_position(dt()); - // account for other fixes doing time integration - interscaleManager_.fundamental_force_reset(LammpsInterface::ATOM_POSITION); - } - - ///-------------------------------------------------------- - // post_init_integrate - // time integration after the lammps atomic updates of - // Verlet step 1 - //-------------------------------------------------------- - void ATC_Coupling::post_init_integrate() - { - double dt = lammpsInterface_->dt(); - - // Compute nodal velocity at n+1 - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - (_tiIt_->second)->post_initial_integrate1(dt); - } - - // Update kinetostat quantities if displacement is being regulated - atomicRegulator_->apply_post_predictor(dt,lammpsInterface_->ntimestep()); - - // Update extrisic model - extrinsicModelManager_.post_init_integrate(); - - // fixed values, non-group bcs handled through FE - set_fixed_nodes(); - - update_time(0.5); - - // ghost update, if needed - ATC_Method::post_init_integrate(); - - // Apply time filtering to mass matrices, if needed - if ((atomToElementMapType_ == EULERIAN) && timeFilterManager_.filter_dynamics() && !useFeMdMassMatrix_) { - map::const_iterator field; - for (field = fieldSizes_.begin(); field!=fieldSizes_.end(); field++) { - FieldName thisField = field->first; - if (!useConsistentMassMatrix_(thisField) && is_intrinsic(thisField)) { - massMatTimeFilters_[thisField]->apply_pre_step1(massMatsAq_[thisField].set_quantity(), - massMatsAqInstantaneous_[thisField].quantity(),dt); - massMatTimeFilters_[thisField]->apply_pre_step1(massMatsMd_[thisField].set_quantity(), - massMatsMdInstantaneous_[thisField].quantity(),dt); - } - } - } - } - - - //-------------------------------------------------------- - void ATC_Coupling::pre_neighbor() - { - ATC_Method::pre_neighbor(); - reset_atom_materials(); - } - - //-------------------------------------------------------- - void ATC_Coupling::pre_exchange() - { - ATC_Method::pre_exchange(); - } - - //-------------------------------------------------------- - // pre_force - // prior to calculation of forces - //-------------------------------------------------------- - void ATC_Coupling::pre_force() - { - ATC_Method::pre_force(); - atomicRegulator_->pre_force(); - } - - //-------------------------------------------------------- - void ATC_Coupling::post_force() - { - ATC_Method::post_force(); - - if ( (atomToElementMapType_ == EULERIAN) && (step() % atomToElementMapFrequency_ == 0) ) { - reset_atom_materials(); - - if (!useFeMdMassMatrix_) { - map::const_iterator field; - for (field = fieldSizes_.begin(); field!=fieldSizes_.end(); field++) { - FieldName thisField = field->first; - if (is_intrinsic(thisField) && is_dynamic(thisField)) { - compute_mass_matrix(thisField); - } - } - } - } - - if (atomToElementMapType_ == EULERIAN && !useFeMdMassMatrix_) { - if (timeFilterManager_.filter_dynamics() || (step() % atomToElementMapFrequency_ == 0)) { - double dt = lammpsInterface_->dt(); - map::const_iterator field; - for (field = fieldSizes_.begin(); field!=fieldSizes_.end(); field++) { - FieldName thisField = field->first; - if (is_intrinsic(thisField) && is_dynamic(thisField)) { - massMatTimeFilters_[thisField]->apply_post_step1(massMatsAq_[thisField].set_quantity(), - massMatsAqInstantaneous_[thisField].quantity(),dt); - massMatTimeFilters_[thisField]->apply_post_step1(massMatsMd_[thisField].set_quantity(), - massMatsMdInstantaneous_[thisField].quantity(),dt); - update_mass_matrix(thisField); - } - } - } - } - - // apply extrinsic model - extrinsicModelManager_.post_force(); - } - - //-------------------------------------------------------- - // post_final_integrate - // integration after the second stage lammps atomic - // update of Verlet step 2 - //-------------------------------------------------------- - void ATC_Coupling::post_final_integrate() - { - double dt = lammpsInterface_->dt(); - - // update of atomic contributions for fractional step methods - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - (_tiIt_->second)->pre_final_integrate1(dt); - } - - // Set sources - prescribedDataMgr_->set_sources(time()+0.5*dt,sources_); - extrinsicModelManager_.pre_final_integrate(); - - bool needsSources = false; - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - if ((_tiIt_->second)->has_final_predictor()) { - needsSources = true; - break; - } - } - if (needsSources) { - extrinsicModelManager_.set_sources(fields_,extrinsicSources_); - atomicRegulator_->compute_boundary_flux(fields_); - compute_atomic_sources(intrinsicMask_,fields_,atomicSources_); - } - atomicRegulator_->apply_pre_corrector(dt,lammpsInterface_->ntimestep()); - - // Compute atom-integrated rhs - // parallel communication happens within FE_Engine - compute_rhs_vector(intrinsicMask_,fields_,rhs_,FE_DOMAIN); - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - (_tiIt_->second)->add_to_rhs(); - } - atomicRegulator_->add_to_rhs(rhs_); - - // Compute and add atomic contributions to FE equations - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - (_tiIt_->second)->post_final_integrate1(dt); - } - - // fix nodes, non-group bcs applied through FE - set_fixed_nodes(); - - // corrector step extrinsic model - extrinsicModelManager_.post_final_integrate(); - - // set state-based sources - needsSources = false; - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - if ((_tiIt_->second)->has_final_corrector()) { - needsSources = true; - break; - } - } - if (needsSources) { - extrinsicModelManager_.set_sources(fields_,extrinsicSources_); - atomicRegulator_->compute_boundary_flux(fields_); - compute_atomic_sources(intrinsicMask_,fields_,atomicSources_); - } - - // Finish update of FE velocity - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - (_tiIt_->second)->post_final_integrate2(dt); - } - - // apply corrector phase of thermostat - set_fixed_nodes(); - atomicRegulator_->apply_post_corrector(dt,lammpsInterface_->ntimestep()); - - // final phase of time integration - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - (_tiIt_->second)->post_final_integrate3(dt); - } - - // Fix nodes, non-group bcs applied through FE - set_fixed_nodes(); - - update_time(0.5); - - output(); - lammpsInterface_->computes_addstep(lammpsInterface_->ntimestep()+1); // adds next step to computes - //ATC_Method::post_final_integrate(); - } - - //================================================================= - // - //================================================================= - void ATC_Coupling::finish() - { - ATC_Method::finish(); - // Time integrator - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - (_tiIt_->second)->finish(); - } - atomicRegulator_->finish(); - } - - - - //================================================================= - // - //================================================================= - void ATC_Coupling::compute_boundary_flux(const Array2D & rhsMask, - const FIELDS & fields, - FIELDS & rhs, - const Array< set > atomMaterialGroups, - const VectorDependencyManager * shpFcnDerivs, - const SPAR_MAN * shpFcn, - const DIAG_MAN * atomicWeights, - - const MatrixDependencyManager * elementMask, - const SetDependencyManager * nodeSet) - { - if (bndyIntType_ == FE_QUADRATURE) { - feEngine_->compute_boundary_flux(rhsMask, - fields, - physicsModel_, - elementToMaterialMap_, - (* bndyFaceSet_), - rhs); - } - else if (bndyIntType_ == FE_INTERPOLATION) { - if (elementMask) { - feEngine_->compute_boundary_flux(rhsMask, - fields, - physicsModel_, - elementToMaterialMap_, - atomMaterialGroups, - atomicWeights->quantity(), - shpFcn->quantity(), - shpFcnDerivs->quantity(), - fluxMask_, - rhs, - &elementMask->quantity(), - &nodeSet->quantity()); - } - else { - feEngine_->compute_boundary_flux(rhsMask, - fields, - physicsModel_, - elementToMaterialMap_, - atomMaterialGroups_, - atomVolume_->quantity(), - shpFcn_->quantity(), - shpFcnDerivs_->quantity(), - fluxMask_, - rhs); - } - } - else if (bndyIntType_ == NO_QUADRATURE) { - FIELDS::const_iterator field; - for (field = fields.begin(); field != fields.end(); field++) { - FieldName thisFieldName = field->first; - -if (thisFieldName >= rhsMask.nRows()) break; - if (rhsMask(thisFieldName,FLUX)) { - int nrows = (field->second).nRows(); - int ncols = (field->second).nCols(); - rhs[thisFieldName].reset(nrows,ncols); - } - } - } - } - - //----------------------------------------------------------------- - void ATC_Coupling::compute_flux(const Array2D & rhsMask, - const FIELDS & fields, - GRAD_FIELD_MATS & flux, - const PhysicsModel * physicsModel, - bool project) - { - if (! physicsModel) { physicsModel = physicsModel_; } - feEngine_->compute_flux(rhsMask, - fields, - physicsModel, - elementToMaterialMap_, - flux); - if (project) { - for (FIELDS::const_iterator field = fields.begin(); - field != fields.end(); field++) { - FieldName name = field->first; - if ( rhsMask(name,FLUX) ) { - for(int i=0; i < nsd_ ; ++i) { - DENS_MAT & f = flux[name][i]; -if (i==0) f.print("pre flux_"+field_to_string(name)+"_"+ATC_Utility::to_string(i)); - apply_inverse_mass_matrix(f); -if (i==0) f.print("flux_"+field_to_string(name)+"_"+ATC_Utility::to_string(i)); - } - } - } - } - } - - //-------------------------------------------------------- - - void ATC_Coupling::nodal_projection(const FieldName & fieldName, - const PhysicsModel * physicsModel, - FIELD & field) - { - FIELDS rhs; - rhs[fieldName].reset(nNodes_,field.nCols()); - Array2D rhsMask(NUM_FIELDS,NUM_FLUX); - rhsMask = false; - rhsMask(fieldName,SOURCE) = true; - compute_rhs_vector(rhsMask, fields_, rhs, sourceIntegration_, physicsModel); - const DENS_MAT & B(rhs[fieldName].quantity()); - - field = (invNodeVolumes_.quantity())*B; - } - - // parse_boundary_integration - // parses the boundary integration to determine - // the type of boundary integration being used - //-------------------------------------------------- - - - BoundaryIntegrationType ATC_Coupling::parse_boundary_integration(int narg, - char **arg, - const set< pair > * boundaryFaceSet) - { - - int argIndex = 0; - BoundaryIntegrationType myBoundaryIntegrationType = FE_INTERPOLATION;// default - if (narg > 0) { - if(strcmp(arg[argIndex],"faceset")==0) { - argIndex++; - myBoundaryIntegrationType = FE_QUADRATURE; - string name(arg[argIndex]); - boundaryFaceSet = & ( (feEngine_->fe_mesh())->faceset(name)); - set_boundary_face_set(boundaryFaceSet); - } - else if (strcmp(arg[argIndex],"interpolate")==0) { - myBoundaryIntegrationType = FE_INTERPOLATION; - } - else if (strcmp(arg[argIndex],"no_boundary")==0) { - myBoundaryIntegrationType = NO_QUADRATURE; - } - else { - throw ATC_Error("Bad boundary integration type"); - } - } - set_boundary_integration_type(myBoundaryIntegrationType); - return myBoundaryIntegrationType; - } - -}; // namespace ATC diff --git a/lib/atc/ATC_Coupling.h b/lib/atc/ATC_Coupling.h deleted file mode 100644 index 9c9983bf265..00000000000 --- a/lib/atc/ATC_Coupling.h +++ /dev/null @@ -1,500 +0,0 @@ -#ifndef ATC_COUPLING_H -#define ATC_COUPLING_H - -#include -#include -#include -#include - -// ATC headers -#include "ATC_Method.h" -#include "ExtrinsicModel.h" - -namespace ATC { - - // Forward declarations - class PrescribedDataManager; - class AtomicRegulator; - class TimeIntegrator; - class ReferencePositions; - - /** - * @class ATC_Coupling - * @brief Base class for atom-continuum coupling - */ - - class ATC_Coupling : public ATC_Method { - - public: /** methods */ - - friend class ExtrinsicModel; // friend is not inherited - friend class ExtrinsicModelTwoTemperature; - friend class ExtrinsicModelDriftDiffusion; - friend class ExtrinsicModelDriftDiffusionConvection; - friend class ExtrinsicModelElectrostatic; - friend class ExtrinsicModelElectrostaticMomentum; - friend class SchrodingerPoissonSolver; - friend class SliceSchrodingerPoissonSolver; - friend class GlobalSliceSchrodingerPoissonSolver; - - /** constructor */ - ATC_Coupling(std::string groupName, double **& perAtomArray, LAMMPS_NS::Fix * thisFix); - - /** destructor */ - virtual ~ATC_Coupling(); - - /** parser/modifier */ - virtual bool modify(int narg, char **arg); - - /** pre neighbor */ - virtual void pre_neighbor(); - - /** pre exchange */ - virtual void pre_exchange(); - virtual void reset_atoms(){}; - - /** pre force */ - virtual void pre_force(); - - /** post force */ - virtual void post_force(); - - /** pre integration run */ - virtual void initialize(); - - /** flags whether a methods reset is required */ - virtual bool reset_methods() const; - - /** post integration run : called at end of run or simulation */ - virtual void finish(); - - /** first time, before atomic integration */ - virtual void pre_init_integrate(); - - /** Predictor phase, Verlet first step for velocity and position */ - virtual void init_integrate(); - - /** Predictor phase, executed after Verlet */ - virtual void post_init_integrate(); - - /** Corrector phase, executed after Verlet*/ - - virtual void post_final_integrate(); - - /** pre/post atomic force calculation in minimize */ - virtual void min_pre_force(){}; - virtual void min_post_force(){}; - - // data access - /** get map general atomic shape function matrix to overlap region */ - SPAR_MAT &get_atom_to_overlap_mat() {return atomToOverlapMat_.set_quantity();}; - /** get map general atomic shape function matrix to overlap region */ - SPAR_MAN &atom_to_overlap_mat() {return atomToOverlapMat_;}; - /** check if atomic quadrature is being used for MD_ONLY nodes */ - bool atom_quadrature_on(){return atomQuadForInternal_;}; - const std::set & boundary_face_names() {return boundaryFaceNames_;}; - /** access to boundary integration method */ - int boundary_integration_type() {return bndyIntType_;}; - void set_boundary_integration_type(int boundaryIntegrationType) - {bndyIntType_ = boundaryIntegrationType;}; - void set_boundary_face_set(const std::set< std::pair > * boundaryFaceSet) - {bndyFaceSet_ = boundaryFaceSet;}; - BoundaryIntegrationType parse_boundary_integration - (int narg, char **arg, const std::set< std::pair > * boundaryFaceSet); - TemperatureDefType temperature_def() const {return temperatureDef_;}; - void set_temperature_def(TemperatureDefType tdef) {temperatureDef_ = tdef;}; - -//-------------------------------------------------------- - - /** access to all boundary fluxes */ - FIELDS &boundary_fluxes() {return boundaryFlux_;}; - /** wrapper for FE_Engine's compute_boundary_flux functions */ - void compute_boundary_flux(const Array2D & rhs_mask, - const FIELDS &fields, - FIELDS &rhs, - const Array< std::set > atomMaterialGroups, - const VectorDependencyManager * shpFcnDerivs, - const SPAR_MAN * shpFcn = nullptr, - const DIAG_MAN * atomicWeights = nullptr, - const MatrixDependencyManager * elementMask = nullptr, - const SetDependencyManager * nodeSet = nullptr); - /** access to full right hand side / forcing vector */ - FIELDS &rhs() {return rhs_;}; - Array2D rhs_mask() const { - Array2D mask(NUM_FIELDS,NUM_FLUX); - mask = false; - return mask; - } - - DENS_MAN &field_rhs(FieldName thisField) { return rhs_[thisField]; }; - /** allow FE_Engine to construct ATC structures after mesh is constructed */ - virtual void initialize_mesh_data(void); - -// public for FieldIntegrator - bool source_atomic_quadrature(FieldName /* field */) - { return (sourceIntegration_ == FULL_DOMAIN_ATOMIC_QUADRATURE_SOURCE); } - ATC::IntegrationDomainType source_integration() - { return sourceIntegration_; } - - /** wrapper for FE_Engine's compute_sources */ - void compute_sources_at_atoms(const RHS_MASK & rhsMask, - const FIELDS & fields, - const PhysicsModel * physicsModel, - FIELD_MATS & atomicSources); - /** computes tangent matrix using atomic quadrature near FE region */ - void masked_atom_domain_rhs_tangent(const std::pair row_col, - const RHS_MASK & rhsMask, - const FIELDS & fields, - SPAR_MAT & stiffness, - const PhysicsModel * physicsModel); - /** wrapper for FE_Engine's compute_rhs_vector functions */ - void compute_rhs_vector(const RHS_MASK & rhs_mask, - const FIELDS &fields, - FIELDS &rhs, - const IntegrationDomainType domain, // = FULL_DOMAIN - const PhysicsModel * physicsModel=nullptr); - /** wrapper for FE_Engine's compute_tangent_matrix */ - void compute_rhs_tangent(const std::pair row_col, - const RHS_MASK & rhsMask, - const FIELDS & fields, - SPAR_MAT & stiffness, - const IntegrationDomainType integrationType, - const PhysicsModel * physicsModel=nullptr); - void tangent_matrix(const std::pair row_col, - const RHS_MASK & rhsMask, - const PhysicsModel * physicsModel, - SPAR_MAT & stiffness); - - /** PDE type */ - WeakEquation::PDE_Type pde_type(const FieldName fieldName) const; - /** is dynamic PDE */ - bool is_dynamic(const FieldName fieldName) const; - -// public for ImplicitSolveOperator - /** return pointer to PrescribedDataManager */ - PrescribedDataManager * prescribed_data_manager() - { return prescribedDataMgr_; } -// public for Kinetostat - // TODO rename to "mass_matrix" - DIAG_MAT &get_mass_mat(FieldName thisField) - { return massMats_[thisField].set_quantity();}; - /** access to underlying mass matrices */ - MATRIX * mass_matrix(FieldName thisField) - { - if (!useConsistentMassMatrix_(thisField)) { - return & massMats_[thisField].set_quantity(); - } - else { - return & consistentMassMats_[thisField].set_quantity(); - } - } - /** const access to underlying mass matrices */ - const MATRIX * mass_matrix(FieldName thisField) const - { - if (!useConsistentMassMatrix_(thisField)) { - MASS_MATS::const_iterator it = massMats_.find(thisField); - if (it != massMats_.end()) { - return & (it->second).quantity(); - } - else { - return nullptr; - } - } - else { - CON_MASS_MATS::const_iterator it = consistentMassMats_.find(thisField); - if (it != consistentMassMats_.end()) { - return & (it->second).quantity(); - } - else { - return nullptr; - } - } - } - /** */ - DENS_MAN &atomic_source(FieldName thisField){return atomicSources_[thisField];}; - - - //--------------------------------------------------------------- - /** \name materials */ - //--------------------------------------------------------------- - /*@{*/ - /** access to element to material map */ - Array &element_to_material_map(void){return elementToMaterialMap_;} - /*@}*/ - - /** check if method is tracking charge */ - bool track_charge() {return trackCharge_;}; - - void set_mass_mat_time_filter(FieldName thisField,TimeFilterManager::FilterIntegrationType filterIntegrationType); - - /** return reference to ExtrinsicModelManager */ - ExtrinsicModelManager & extrinsic_model_manager() - { return extrinsicModelManager_; } - /** access to time integrator */ - const TimeIntegrator * time_integrator(const FieldName & field) const { - _ctiIt_ = timeIntegrators_.find(field); - if (_ctiIt_ == timeIntegrators_.end()) return nullptr; - return _ctiIt_->second; - }; - - //--------------------------------------------------------------- - /** \name managers */ - //--------------------------------------------------------------- - /*@{*/ - /** allow FE_Engine to construct data manager after mesh is constructed */ - void construct_prescribed_data_manager (void); - /** method to create physics model */ - void create_physics_model(const PhysicsType & physicsType, - std::string matFileName); - /** access to physics model */ - PhysicsModel * physics_model() {return physicsModel_; }; - /*@}*/ - - //--------------------------------------------------------------- - /** \name creation */ - //--------------------------------------------------------------- - /*@{*/ - /** set up atom to material identification */ - virtual void reset_atom_materials(); - /** */ - void reset_node_mask(); - /** */ - void reset_overlap_map(); - /*@}*/ - - //--------------------------------------------------------------- - /** \name output/restart */ - //--------------------------------------------------------------- - /*@{*/ - void pack_fields(RESTART_LIST & data); - virtual void read_restart_data(std::string fileName_, RESTART_LIST & data); - virtual void write_restart_data(std::string fileName_, RESTART_LIST & data); - void output() { ATC_Method::output(); } - /*@}*/ - - //--------------------------------------------------------------- - /** \name initial & boundary conditions */ - //--------------------------------------------------------------- - /*@{*/ - /** mask for computation of fluxes */ - void set_fixed_nodes(); - /** set initial conditions by changing fields */ - void set_initial_conditions(); - /*@}*/ - - //--------------------------------------------------------------- - /** \name sources */ - //--------------------------------------------------------------- - /** calculate and set matrix of sources_ */ - void set_sources(); - /** assemble various contributions to the heat flux in the atomic region */ - void compute_atomic_sources(const Array2D & rhs_mask, - const FIELDS &fields, - FIELDS &atomicSources); - - DENS_MAT &get_source(FieldName thisField){return sources_[thisField].set_quantity();}; - DENS_MAN &source(FieldName thisField){return sources_[thisField];}; - FIELDS & sources(){return sources_;}; - /** access to name atomic source terms */ - DENS_MAT &get_atomic_source(FieldName thisField){return atomicSources_[thisField].set_quantity();}; - /** access to name extrinsic source terms */ - DENS_MAT &get_extrinsic_source(FieldName thisField){return extrinsicSources_[thisField].set_quantity();}; - DENS_MAN &extrinsic_source(FieldName thisField){return extrinsicSources_[thisField];}; - - /** nodal projection of a field through the physics model */ - - void nodal_projection(const FieldName & fieldName, - const PhysicsModel * physicsModel, - FIELD & field); - /*@}*/ - - //--------------------------------------------------------------- - /** \name fluxes */ - //--------------------------------------------------------------- - /*@{*/ - /** access for field mask */ - Array2D &field_mask() {return fieldMask_;}; - /** create field mask */ - void reset_flux_mask(); - /** field mask for intrinsic integration */ - Array2D intrinsicMask_; - /** wrapper for FE_Engine's compute_flux functions */ - void compute_flux(const Array2D & rhs_mask, - const FIELDS &fields, - GRAD_FIELD_MATS &flux, - const PhysicsModel * physicsModel=nullptr, - const bool normalize = false); - /** evaluate rhs on the atomic domain which is near the FE region */ - void masked_atom_domain_rhs_integral(const Array2D & rhs_mask, - const FIELDS &fields, - FIELDS &rhs, - const PhysicsModel * physicsModel); - /** evaluate rhs on a specified domain defined by mask and physics model */ - void evaluate_rhs_integral(const Array2D & rhs_mask, - const FIELDS &fields, - FIELDS &rhs, - const IntegrationDomainType domain, - const PhysicsModel * physicsModel=nullptr); - /** access to boundary fluxes */ - DENS_MAT &get_boundary_flux(FieldName thisField){return boundaryFlux_[thisField].set_quantity();}; - DENS_MAN &boundary_flux(FieldName thisField){return boundaryFlux_[thisField];}; - /** access to finite element right-hand side data */ - DENS_MAT &get_field_rhs(FieldName thisField) - { return rhs_[thisField].set_quantity(); }; - /*@}*/ - - //--------------------------------------------------------------- - /** \name mass matrices */ - //--------------------------------------------------------------- - /*@{*/ - // atomic field time derivative filtering - virtual void init_filter(void); - // mass matrix filtering - void delete_mass_mat_time_filter(FieldName thisField); - /** compute mass matrix for requested field */ - void compute_mass_matrix(FieldName thisField, PhysicsModel * physicsModel = nullptr); - /** updates filtering of MD contributions */ - void update_mass_matrix(FieldName thisField); - /** compute the mass matrix components coming from MD integration */ - virtual void compute_md_mass_matrix(FieldName thisField, - DIAG_MAT & massMats); - - private: /** methods */ - ATC_Coupling(); // do not define - - protected: /** data */ - - //--------------------------------------------------------------- - /** initialization routines */ - //--------------------------------------------------------------- - /** sets up all data necessary to define the computational geometry */ - virtual void set_computational_geometry(); - /** constructs all data which is updated with time integration, i.e. fields */ - virtual void construct_time_integration_data(); - /** create methods, e.g. time integrators, filters */ - virtual void construct_methods(); - /** set up data which is dependency managed */ - virtual void construct_transfers(); - /** sets up mol transfers */ - virtual void construct_molecule_transfers(); - /** sets up accumulant & interpolant */ - virtual void construct_interpolant(); - /** reset number of local atoms */ - virtual void reset_nlocal(); - - //--------------------------------------------------------------- - /** status */ - //--------------------------------------------------------------- - /*@{*/ - /** flag on if FE nodes in MD region should be initialized to projected MD values */ - bool consistentInitialization_; - bool equilibriumStart_; - bool useFeMdMassMatrix_; - /** flag to determine if charge is tracked */ - bool trackCharge_; - /** temperature definition model */ - TemperatureDefType temperatureDef_; - /*@}*/ - - //--------------------------------------------------------------- - /** \name managers */ - //--------------------------------------------------------------- - /*@{*/ - /** prescribed data handler */ - PrescribedDataManager * prescribedDataMgr_; - /** pointer to physics model */ - PhysicsModel * physicsModel_; - /** manager for extrinsic models */ - ExtrinsicModelManager extrinsicModelManager_; - /** manager for regulator */ - AtomicRegulator * atomicRegulator_; - /** managers for time integrators per field */ - std::map timeIntegrators_; - /** time integrator iterator */ - mutable std::map::iterator _tiIt_; - /** time integrator const iterator */ - mutable std::map::const_iterator _ctiIt_; - /*@}*/ - - //--------------------------------------------------------------- - /** materials */ - //--------------------------------------------------------------- - /*@{*/ - Array elementToMaterialMap_; // ATOMIC_TAG * elementToMaterialMap_; - /** atomic ATC material tag */ - - - Array< std::set > atomMaterialGroups_; // ATOMIC_TAG*atomMaterialGroups_; - Array< std::set > atomMaterialGroupsMask_; // ATOMIC_TAG*atomMaterialGroupsMask_; - /*@}*/ - - //--------------------------------------------------------------- - /** computational geometry */ - //--------------------------------------------------------------- - /*@{*/ - bool atomQuadForInternal_; - MatrixDependencyManager * elementMask_; - MatrixDependencyManager * elementMaskMass_; - MatrixDependencyManager * elementMaskMassMd_; - /** operator to compute the mass matrix for the momentum equation from MD integration */ - AtfShapeFunctionRestriction * nodalAtomicMass_; - /** operator to compute the dimensionless mass matrix from MD integration */ - AtfShapeFunctionRestriction * nodalAtomicCount_; - /** operator to compute mass matrix from MD */ - AtfShapeFunctionRestriction * nodalAtomicHeatCapacity_; - MatrixDependencyManager * create_full_element_mask(); - MatrixDependencyManager * create_element_set_mask(const std::string & elementSetName); - LargeToSmallAtomMap * internalToMask_; - MatrixDependencyManager * internalElement_; - MatrixDependencyManager * ghostElement_; - DenseMatrixTransfer * nodalGeometryType_; - /*@}*/ - - /** \name boundary integration */ - /*@{*/ - /** boundary flux quadrature */ - int bndyIntType_; - const std::set< std::pair > * bndyFaceSet_; - std::set boundaryFaceNames_; - /*@}*/ - - //---------------------------------------------------------------- - /** \name shape function matrices */ - //---------------------------------------------------------------- - /*@{*/ - DIAG_MAN * atomicWeightsMask_; - SPAR_MAN * shpFcnMask_; - VectorDependencyManager * shpFcnDerivsMask_; - Array atomMask_; - SPAR_MAN atomToOverlapMat_; - DIAG_MAN nodalMaskMat_; - /*@}*/ - - //--------------------------------------------------------------- - /** \name PDE data */ - //--------------------------------------------------------------- - /*@{*/ - /** mask for computation of fluxes */ - Array2D fieldMask_; - DIAG_MAT fluxMask_; - DIAG_MAT fluxMaskComplement_; - /** sources */ - FIELDS sources_; - FIELDS atomicSources_; - FIELDS extrinsicSources_; - ATC::IntegrationDomainType sourceIntegration_; - SPAR_MAT stiffnessAtomDomain_; - /** rhs/forcing terms */ - FIELDS rhs_; // for pde - FIELDS rhsAtomDomain_; // for thermostat - FIELDS boundaryFlux_; // for thermostat & rhs pde - // DATA structures for tracking individual species and molecules - FIELD_POINTERS atomicFields_; - /*@}*/ - - // workspace variables - mutable DENS_MAT _deltaQuantity_; - }; -}; - -#endif diff --git a/lib/atc/ATC_CouplingEnergy.cpp b/lib/atc/ATC_CouplingEnergy.cpp deleted file mode 100644 index bed3842bdbb..00000000000 --- a/lib/atc/ATC_CouplingEnergy.cpp +++ /dev/null @@ -1,412 +0,0 @@ -// ATC_Transfer headers -#include "ATC_CouplingEnergy.h" -#include "Thermostat.h" -#include "ATC_Error.h" -#include "PrescribedDataManager.h" -#include "FieldManager.h" - -// Other Headers -#include -#include -#include -#include - -using std::string; - -namespace ATC { - - //-------------------------------------------------------- - //-------------------------------------------------------- - // Class ATC_CouplingEnergy - //-------------------------------------------------------- - //-------------------------------------------------------- - - //-------------------------------------------------------- - // Constructor - //-------------------------------------------------------- - ATC_CouplingEnergy::ATC_CouplingEnergy(string groupName, - double ** & perAtomArray, - LAMMPS_NS::Fix * thisFix, - string matParamFile, - ExtrinsicModelType extrinsicModel) - : ATC_Coupling(groupName,perAtomArray,thisFix), - nodalAtomicKineticTemperature_(nullptr), - nodalAtomicConfigurationalTemperature_(nullptr) - { - // Allocate PhysicsModel - create_physics_model(THERMAL, matParamFile); - - // create extrinsic physics model - if (extrinsicModel != NO_MODEL) { - extrinsicModelManager_.create_model(extrinsicModel,matParamFile); - } - - // Defaults - set_time(); - bndyIntType_ = FE_INTERPOLATION; - - // set up field data based on physicsModel - physicsModel_->num_fields(fieldSizes_,fieldMask_); - - // set up atomic regulator - atomicRegulator_ = new Thermostat(this); - - // set up physics specific time integrator and thermostat - timeIntegrators_[TEMPERATURE] = new ThermalTimeIntegrator(this,TimeIntegrator::GEAR); - - // default physics - temperatureDef_ = KINETIC; - - // output variable vector info: - // output[1] = total coarse scale thermal energy - // output[2] = average temperature - vectorFlag_ = 1; - sizeVector_ = 2; - scalarVectorFreq_ = 1; - extVector_ = 1; - if (extrinsicModel != NO_MODEL) - sizeVector_ += extrinsicModelManager_.size_vector(sizeVector_); - } - - //-------------------------------------------------------- - // Destructor - //-------------------------------------------------------- - ATC_CouplingEnergy::~ATC_CouplingEnergy() - { - // clear out all managed memory to avoid conflicts with dependencies on class member data - interscaleManager_.clear(); - } - - //-------------------------------------------------------- - // initialize - // sets up all the necessary data - //-------------------------------------------------------- - void ATC_CouplingEnergy::initialize() - { - // Base class initalizations - ATC_Coupling::initialize(); - - // reset integration field mask - intrinsicMask_.reset(NUM_FIELDS,NUM_FLUX); - intrinsicMask_ = false; - for (int i = 0; i < NUM_FLUX; i++) - intrinsicMask_(TEMPERATURE,i) = fieldMask_(TEMPERATURE,i); - } - - //-------------------------------------------------------- - // construct_transfers - // constructs needed transfer operators - //-------------------------------------------------------- - void ATC_CouplingEnergy::construct_transfers() - { - ATC_Coupling::construct_transfers(); - - // always need kinetic energy - AtomicEnergyForTemperature * atomicTwiceKineticEnergy = new TwiceKineticEnergy(this); - AtomicEnergyForTemperature * atomEnergyForTemperature = nullptr; - - // Appropriate per-atom quantity based on desired temperature definition - if (temperatureDef_==KINETIC) { - atomEnergyForTemperature = atomicTwiceKineticEnergy; - } - else if (temperatureDef_==TOTAL) { - if (timeIntegrators_[TEMPERATURE]->time_integration_type() != TimeIntegrator::FRACTIONAL_STEP) - throw ATC_Error("ATC_CouplingEnergy:construct_transfers() on the fractional step time integrator can be used with non-kinetic defitions of the temperature"); - - // kinetic energy - interscaleManager_.add_per_atom_quantity(atomicTwiceKineticEnergy, - "AtomicTwiceKineticEnergy"); - - // atomic potential energy - ComputedAtomQuantity * atomicPotentialEnergy = new ComputedAtomQuantity(this, - lammpsInterface_->compute_pe_name(), - 1./(lammpsInterface_->mvv2e())); - interscaleManager_.add_per_atom_quantity(atomicPotentialEnergy, - "AtomicPotentialEnergy"); - - // reference potential energy - AtcAtomQuantity * atomicReferencePotential; - if (!initialized_) { - atomicReferencePotential = new AtcAtomQuantity(this); - interscaleManager_.add_per_atom_quantity(atomicReferencePotential, - "AtomicReferencePotential"); - atomicReferencePotential->set_memory_type(PERSISTENT); - } - else { - atomicReferencePotential = static_cast * >(interscaleManager_.per_atom_quantity("AtomicReferencePotential")); - } - nodalRefPotentialEnergy_ = new AtfShapeFunctionRestriction(this, - atomicReferencePotential, - shpFcn_); - interscaleManager_.add_dense_matrix(nodalRefPotentialEnergy_, - "NodalAtomicReferencePotential"); - - // fluctuating potential energy - AtomicEnergyForTemperature * atomicFluctuatingPotentialEnergy = - new FluctuatingPotentialEnergy(this, - atomicPotentialEnergy, - atomicReferencePotential); - interscaleManager_.add_per_atom_quantity(atomicFluctuatingPotentialEnergy, - "AtomicFluctuatingPotentialEnergy"); - - // atomic total energy - atomEnergyForTemperature = new MixedKePeEnergy(this,1,1); - - // kinetic temperature measure for post-processing - // nodal restriction of the atomic energy quantity for the temperature definition - AtfShapeFunctionRestriction * nodalAtomicTwiceKineticEnergy = new AtfShapeFunctionRestriction(this, - atomicTwiceKineticEnergy, - shpFcn_); - interscaleManager_.add_dense_matrix(nodalAtomicTwiceKineticEnergy, - "NodalAtomicTwiceKineticEnergy"); - nodalAtomicKineticTemperature_ = new AtfShapeFunctionMdProjection(this, - nodalAtomicTwiceKineticEnergy, - TEMPERATURE); - interscaleManager_.add_dense_matrix(nodalAtomicKineticTemperature_, - "NodalAtomicKineticTemperature"); - - // potential temperature measure for post-processing (must multiply by 2 for configurational temperature - // nodal restriction of the atomic energy quantity for the temperature definition - AtfShapeFunctionRestriction * nodalAtomicFluctuatingPotentialEnergy = new AtfShapeFunctionRestriction(this, - atomicFluctuatingPotentialEnergy, - shpFcn_); - interscaleManager_.add_dense_matrix(nodalAtomicFluctuatingPotentialEnergy, - "NodalAtomicFluctuatingPotentialEnergy"); - nodalAtomicConfigurationalTemperature_ = new AtfShapeFunctionMdProjection(this, - nodalAtomicFluctuatingPotentialEnergy, - TEMPERATURE); - interscaleManager_.add_dense_matrix(nodalAtomicConfigurationalTemperature_, - "NodalAtomicConfigurationalTemperature"); - } - - // register the per-atom quantity for the temperature definition - interscaleManager_.add_per_atom_quantity(atomEnergyForTemperature, - "AtomicEnergyForTemperature"); - - // nodal restriction of the atomic energy quantity for the temperature definition - AtfShapeFunctionRestriction * nodalAtomicEnergy = new AtfShapeFunctionRestriction(this, - atomEnergyForTemperature, - shpFcn_); - interscaleManager_.add_dense_matrix(nodalAtomicEnergy, - "NodalAtomicEnergy"); - - // nodal atomic temperature field - - AtfShapeFunctionMdProjection * nodalAtomicTemperature = new AtfShapeFunctionMdProjection(this, - nodalAtomicEnergy, - TEMPERATURE); - interscaleManager_.add_dense_matrix(nodalAtomicTemperature, - "NodalAtomicTemperature"); - - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - (_tiIt_->second)->construct_transfers(); - } - atomicRegulator_->construct_transfers(); - } - - //--------------------------------------------------------- - // init_filter - // sets up the time filtering operations in all objects - //--------------------------------------------------------- - void ATC_CouplingEnergy::init_filter() - { - - TimeIntegrator::TimeIntegrationType timeIntegrationType = timeIntegrators_[TEMPERATURE]->time_integration_type(); - - - - - if (timeFilterManager_.end_equilibrate()) { - if (timeIntegrationType==TimeIntegrator::GEAR) { - if (equilibriumStart_) { - - - - if (atomicRegulator_->regulator_target()==AtomicRegulator::DYNAMICS) { // based on FE equation - DENS_MAT vdotflamMat(-2.*(nodalAtomicFields_[TEMPERATURE].quantity())); // note 2 is for 1/2 vdotflam addition - atomicRegulator_->reset_lambda_contribution(vdotflamMat); - } - else { // based on MD temperature equation - DENS_MAT vdotflamMat(-1.*(nodalAtomicFields_[TEMPERATURE].quantity())); - atomicRegulator_->reset_lambda_contribution(vdotflamMat); - } - } - } - else if (timeIntegrationType==TimeIntegrator::FRACTIONAL_STEP) { - if (equilibriumStart_) { - DENS_MAT powerMat(-1.*(nodalAtomicFields_[TEMPERATURE].quantity())); - atomicRegulator_->reset_lambda_contribution(powerMat); - } - } - } - } - - //-------------------------------------------------------- - // modify - // parses inputs and modifies state of the filter - //-------------------------------------------------------- - bool ATC_CouplingEnergy::modify(int narg, char **arg) - { - bool foundMatch = false; - int argIndx = 0; - - // check to see if input is a transfer class command - // check derived class before base class - - // pass-through to thermostat - if (strcmp(arg[argIndx],"control")==0) { - argIndx++; - foundMatch = atomicRegulator_->modify(narg-argIndx,&arg[argIndx]); - } - - // pass-through to timeIntegrator class - else if (strcmp(arg[argIndx],"time_integration")==0) { - argIndx++; - foundMatch = timeIntegrators_[TEMPERATURE]->modify(narg-argIndx,&arg[argIndx]); - } - - // switch for the kind of temperature being used - /*! \page man_temperature_definition fix_modify AtC temperature_definition - \section syntax - fix_modify AtC temperature_definition - - \section examples - fix_modify atc temperature_definition kinetic \n - - \section description - Change the definition for the atomic temperature used to create the finite element temperature. The kinetic option is based only on the kinetic energy of the atoms while the total option uses the total energy (kinetic + potential) of an atom. - - \section restrictions - This command is only valid when using thermal coupling. Also, while not a formal restriction, the user should ensure that associating a potential energy with each atom makes physical sense for the total option to be meaningful. - - \section default - kinetic - */ - else if (strcmp(arg[argIndx],"temperature_definition")==0) { - argIndx++; - string_to_temperature_def(arg[argIndx],temperatureDef_); - if (temperatureDef_ == TOTAL) { - setRefPE_ = true; - } - foundMatch = true; - needReset_ = true; - } - - // no match, call base class parser - if (!foundMatch) { - foundMatch = ATC_Coupling::modify(narg, arg); - } - - return foundMatch; - - } - - //-------------------------------------------------------------------- - // compute_vector - //-------------------------------------------------------------------- - // this is for direct output to lammps thermo - double ATC_CouplingEnergy::compute_vector(int n) - { - // output[1] = total coarse scale thermal energy - // output[2] = average temperature - - double mvv2e = lammpsInterface_->mvv2e(); // convert to lammps energy units - - if (n == 0) { - Array mask(1); - FIELD_MATS energy; - mask(0) = TEMPERATURE; - - feEngine_->compute_energy(mask, - fields_, - physicsModel_, - elementToMaterialMap_, - energy, - &(elementMask_->quantity())); - - double phononEnergy = mvv2e * energy[TEMPERATURE].col_sum(); - return phononEnergy; - } - else if (n == 1) { - double aveT = (fields_[TEMPERATURE].quantity()).col_sum()/nNodes_; - return aveT; - } - else if (n > 1) { - double extrinsicValue = extrinsicModelManager_.compute_vector(n); - return extrinsicValue; - } - - return 0.; - - } - - //-------------------------------------------------------------------- - // output - //-------------------------------------------------------------------- - void ATC_CouplingEnergy::output() - { - if (output_now()) { - feEngine_->departition_mesh(); - - // avoid possible mpi calls - if (nodalAtomicKineticTemperature_) - _keTemp_ = nodalAtomicKineticTemperature_->quantity(); - if (nodalAtomicConfigurationalTemperature_) - _peTemp_ = nodalAtomicConfigurationalTemperature_->quantity(); - - OUTPUT_LIST outputData; - - // base class output - ATC_Method::output(); - - // push atc fields time integrator modifies into output arrays - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - (_tiIt_->second)->post_process(); - } - - // auxiliary data - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - (_tiIt_->second)->output(outputData); - } - atomicRegulator_->output(outputData); - extrinsicModelManager_.output(outputData); - - DENS_MAT & temperature(nodalAtomicFields_[TEMPERATURE].set_quantity()); - DENS_MAT & dotTemperature(dot_fields_[TEMPERATURE].set_quantity()); - DENS_MAT & ddotTemperature(ddot_fields_[TEMPERATURE].set_quantity()); - DENS_MAT & rocTemperature(nodalAtomicFieldsRoc_[TEMPERATURE].set_quantity()); - DENS_MAT & fePower(rhs_[TEMPERATURE].set_quantity()); - if (lammpsInterface_->rank_zero()) { - // global data - double T_mean = (fields_[TEMPERATURE].quantity()).col_sum(0)/nNodes_; - feEngine_->add_global("temperature_mean", T_mean); - double T_stddev = (fields_[TEMPERATURE].quantity()).col_stdev(0); - feEngine_->add_global("temperature_std_dev", T_stddev); - double Ta_mean = (nodalAtomicFields_[TEMPERATURE].quantity()).col_sum(0)/nNodes_; - feEngine_->add_global("atomic_temperature_mean", Ta_mean); - double Ta_stddev = (nodalAtomicFields_[TEMPERATURE].quantity()).col_stdev(0); - feEngine_->add_global("atomic_temperature_std_dev", Ta_stddev); - - // different temperature measures, if appropriate - if (nodalAtomicKineticTemperature_) - outputData["kinetic_temperature"] = & _keTemp_; - - if (nodalAtomicConfigurationalTemperature_) { - _peTemp_ *= 2; // account for full temperature - outputData["configurational_temperature"] = & _peTemp_; - } - - // mesh data - outputData["NodalAtomicTemperature"] = &temperature; - outputData["dot_temperature"] = &dotTemperature; - outputData["ddot_temperature"] = &ddotTemperature; - outputData["NodalAtomicPower"] = &rocTemperature; - outputData["fePower"] = &fePower; - - // write data - feEngine_->write_data(output_index(), fields_, & outputData); - } - feEngine_->partition_mesh(); - } - } -}; diff --git a/lib/atc/ATC_CouplingEnergy.h b/lib/atc/ATC_CouplingEnergy.h deleted file mode 100644 index 84d195f3848..00000000000 --- a/lib/atc/ATC_CouplingEnergy.h +++ /dev/null @@ -1,82 +0,0 @@ -#ifndef ATC_COUPLING_ENERGY_H -#define ATC_COUPLING_ENERGY_H - -// ATC headers -#include "ATC_Coupling.h" -#include "ThermalTimeIntegrator.h" -//TEMP_JAT - remove when needs_reset is moved to base class -#include "AtomicRegulator.h" - -// Other headers -#include -#include - -namespace ATC { - - class AtfShapeFunctionRestriction; - class AtfShapeFunctionMdProjection; - - /** - * @class ATC_CouplingEnergy - * @brief A class for atom-continuum transfers & control involving heat transport - * (owned field/s: TEMPERATURE) - */ - - class ATC_CouplingEnergy : public ATC_Coupling { - - public: - - // constructor - ATC_CouplingEnergy(std::string groupName, - double ** & perAtomArray, - LAMMPS_NS::Fix * thisFix, - std::string matParamFile, - ExtrinsicModelType extrinsic = NO_MODEL); - - // destructor - virtual ~ATC_CouplingEnergy(); - - /** parser/modifier */ - virtual bool modify(int narg, char **arg); - - /** pre time integration */ - virtual void initialize(); - - /** compute vector for output */ - virtual double compute_vector(int n); - - /** output */ - virtual void output(); - - protected: - - //--------------------------------------------------------------- - /** initialization routines */ - //--------------------------------------------------------------- - /** constructs all data which is updated with time integration, i.e. fields */ - //virtual void construct_time_integration_data(); - /** set up data which is dependency managed */ - virtual void construct_transfers(); - - /** sets the position/velocity of the ghost atoms */ - virtual void set_ghost_atoms(){}; - - /** physics specific filter initialization */ - void init_filter(); - - - double compute_lambda_power(int gid); - - /** kinetic temperature for post-processing */ - AtfShapeFunctionMdProjection * nodalAtomicKineticTemperature_; - - /** configurational temperature for post-processing */ - AtfShapeFunctionMdProjection * nodalAtomicConfigurationalTemperature_; - - /** workspace matrices for output */ - DENS_MAT _keTemp_, _peTemp_; - - }; - -}; -#endif diff --git a/lib/atc/ATC_CouplingMass.cpp b/lib/atc/ATC_CouplingMass.cpp deleted file mode 100644 index ecc2fe4a6c5..00000000000 --- a/lib/atc/ATC_CouplingMass.cpp +++ /dev/null @@ -1,285 +0,0 @@ -// ATC_Transfer headers -#include "ATC_CouplingMass.h" -#include "ATC_Error.h" -#include "FE_Engine.h" -#include "SpeciesTimeIntegrator.h" -#include "PrescribedDataManager.h" -#include "ExtrinsicModelElectrostatic.h" -#include "PoissonSolver.h" -#include "ChargeRegulator.h" -#include "ConcentrationRegulator.h" -#include "PerAtomQuantityLibrary.h" -#include "TransferOperator.h" -#include "AtomToMoleculeTransfer.h" -#include "MoleculeSet.h" -#include "FieldManager.h" - -// Other Headers -#include -#include -#include - -using ATC_Utility::to_string; -using std::map; -using std::string; -using std::pair; - -namespace ATC { - - //-------------------------------------------------------- - //-------------------------------------------------------- - // Class ATC_CouplingMass - //-------------------------------------------------------- - //-------------------------------------------------------- - - //-------------------------------------------------------- - // Constructor - //-------------------------------------------------------- - ATC_CouplingMass::ATC_CouplingMass(string groupName, - double **& perAtomArray, - LAMMPS_NS::Fix * thisFix, - string matParamFile, - ExtrinsicModelType extrinsicModel) - : ATC_Coupling(groupName,perAtomArray,thisFix), - resetNlocal_(false) - { - // Allocate PhysicsModel - create_physics_model(SPECIES, matParamFile); - - // create extrinsic physics model - if (extrinsicModel != NO_MODEL) { - extrinsicModelManager_.create_model(extrinsicModel,matParamFile); - } - - // Defaults - set_time(); - bndyIntType_ = NO_QUADRATURE; - - - // set up field data based on physicsModel - physicsModel_->num_fields(fieldSizes_,fieldMask_); - - // regulator - atomicRegulator_ = new ConcentrationRegulator(this); - - // set up physics specific time integrator - //WIP_JAT should be species concentration - timeIntegrators_[MASS_DENSITY] = new SpeciesTimeIntegrator(this,TimeIntegrator::FRACTIONAL_STEP); - - // output variable vector info: - // output[1] = system mass density - vectorFlag_ = 1; - sizeVector_ = 0; - scalarVectorFreq_ = 1; - extVector_ = 1; - if (extrinsicModel != NO_MODEL) - sizeVector_ += extrinsicModelManager_.size_vector(sizeVector_); - sizeVector_ += atomicRegulator_->size_vector(sizeVector_); - } - - //-------------------------------------------------------- - // Destructor - //-------------------------------------------------------- - ATC_CouplingMass::~ATC_CouplingMass() - { - interscaleManager_.clear(); - } - - //-------------------------------------------------------- - // modify - // parses inputs and modifies state - //-------------------------------------------------------- - bool ATC_CouplingMass::modify(int narg, char **arg) - { - bool match = false; - // check to see if it is a transfer class command - - // check derived class before base class - int argIndex = 0; - // pass-through to concentration regulator - if (strcmp(arg[argIndex],"control")==0) { - argIndex++; - if (strcmp(arg[argIndex],"concentration")==0) { - argIndex++; - match = atomicRegulator_->modify(narg-argIndex,&arg[argIndex]); - } - } - // no match, call base class parser - if (!match) { - match = ATC_Coupling::modify(narg, arg); - } - return match; - } - - //-------------------------------------------------------- - // initialize - // sets up all the necessary data - //-------------------------------------------------------- - void ATC_CouplingMass::initialize() - { - - fieldSizes_[SPECIES_CONCENTRATION] = ntracked(); - - // Base class initalizations - ATC_Coupling::initialize(); - - // reset integration field mask - intrinsicMask_.reset(NUM_FIELDS,NUM_FLUX); - intrinsicMask_ = false; - - } - - void ATC_CouplingMass::construct_transfers() - { - ATC_Coupling::construct_transfers(); - FieldManager fmgr(this); - atomicFields_[MASS_DENSITY] = fmgr.nodal_atomic_field(MASS_DENSITY, field_to_intrinsic_name(MASS_DENSITY)); - - if (has_tracked_species()) { - atomicFields_[SPECIES_CONCENTRATION] = fmgr.nodal_atomic_field(SPECIES_CONCENTRATION, field_to_intrinsic_name(SPECIES_CONCENTRATION)); - - //if (atomicRegulator_->needs_temperature()) { - - atomicFields_[TEMPERATURE] = fmgr.nodal_atomic_field(KINETIC_TEMPERATURE, field_to_intrinsic_name(TEMPERATURE)); - //atomicFields_[TEMPERATURE] = fmgr.nodal_atomic_field(TEMPERATURE, field_to_intrinsic_name(TEMPERATURE)); - field(TEMPERATURE) = atomicFields_[TEMPERATURE]->quantity(); - //} - } - else { - - throw ATC_Error("ATC_CouplingMass: no tracked species"); - } - - //========================================================================== - // add molecule mass density transfer operators - //========================================================================== - map >::const_iterator molecule; - FundamentalAtomQuantity * mass = interscaleManager_.fundamental_atom_quantity(LammpsInterface::ATOM_MASS, - PROC_GHOST); - - for (molecule = moleculeIds_.begin(); molecule != moleculeIds_.end(); molecule++) { - const string moleculeName = molecule->first; - SmallMoleculeSet * smallMoleculeSet = interscaleManager_.small_molecule_set(moleculeName); - SPAR_MAN * shpFcnMol = interscaleManager_.sparse_matrix("ShapeFunction"+moleculeName); - AtomToSmallMoleculeTransfer * moleculeMass = - new AtomToSmallMoleculeTransfer(this,mass,smallMoleculeSet); - interscaleManager_.add_dense_matrix(moleculeMass,"MoleculeMass"+moleculeName); - MotfShapeFunctionRestriction * nodalAtomicMoleculeMass = - new MotfShapeFunctionRestriction(moleculeMass,shpFcnMol); - interscaleManager_.add_dense_matrix(nodalAtomicMoleculeMass,"NodalMoleculeMass"+moleculeName); - - - AtfShapeFunctionMdProjection * nodalAtomicMoleculeMassDensity = - new AtfShapeFunctionMdProjection(this,nodalAtomicMoleculeMass,MASS_DENSITY); - interscaleManager_.add_dense_matrix(nodalAtomicMoleculeMassDensity,"NodalMoleculeMassDensity"+moleculeName); - } - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - (_tiIt_->second)->construct_transfers(); - } - } - - void ATC_CouplingMass::init_filter() - { - - ATC_Coupling::init_filter(); - } - - //WIP_JAT consolidate to coupling when we handle the temperature correctly - //-------------------------------------------------------- - // pre_exchange - // prior to exchange of atoms - //-------------------------------------------------------- - void ATC_CouplingMass::pre_exchange() - { - ATC_Coupling::pre_exchange(); - - //if (atomicRegulator_->needs_temperature()) { - field(TEMPERATURE) = atomicFields_[TEMPERATURE]->quantity(); -///} - atomicRegulator_->pre_exchange(); - if (resetNlocal_) { - this->reset_nlocal(); - resetNlocal_ = false; - } - } - - //-------------------------------------------------------- - // output - // does post-processing steps and outputs data - //-------------------------------------------------------- - void ATC_CouplingMass::output() - { - if (output_now()) { - feEngine_->departition_mesh(); - OUTPUT_LIST outputData; - - // base class output - ATC_Coupling::output(); - - // push atc fields time integrator modifies into output arrays - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - (_tiIt_->second)->post_process(); - } - - // auxiliary data - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - (_tiIt_->second)->output(outputData); - } - extrinsicModelManager_.output(outputData); - atomicRegulator_->output(outputData); - - FIELD_POINTERS::iterator itr; - for (itr=atomicFields_.begin(); itr!=atomicFields_.end();itr++) { - FieldName name = itr->first; - const DENS_MAT & data = (itr->second)->quantity(); - outputData[field_to_intrinsic_name(name)] = & data; - } - // compute partial forces - int * type =lammpsInterface_->atom_type(); - double ** f =lammpsInterface_->fatom(); - for (unsigned int j = 0; j < typeList_.size(); j++) { - string speciesName = typeNames_[j]; - int sType = typeList_[j]; - double localF[3] = {0,0,0}, F[3] = {0,0,0}; - for (int i = 0; i < nLocal_; i++) { - int a = internalToAtom_(i); - if (sType == type[a]) { - double * fa = f[a]; - localF[0] += fa[0]; - localF[1] += fa[1]; - localF[2] += fa[2]; - } - } - lammpsInterface_->allsum(localF,F,3); - if (lammpsInterface_->rank_zero()) { - for (int i = 0; i < 3; ++i) { - feEngine_->add_global(speciesName+"_F"+to_string(i+1), F[i]); - } - } - } - if (lammpsInterface_->rank_zero()) { - // tagged data --only for molecule - map::iterator densMan; - for (densMan = taggedDensMan_.begin(); densMan != taggedDensMan_.end(); densMan++) { - outputData[densMan->first] = & (densMan->second).set_quantity(); - } - - feEngine_->write_data(output_index(), fields_, & outputData); - } - // force reset of tagged data to keep in sync - map::iterator densMan; - for (densMan = taggedDensMan_.begin(); densMan != taggedDensMan_.end(); densMan++) - (densMan->second).force_reset(); - feEngine_->partition_mesh(); - } - } - - //-------------------------------------------------------------------- - // compute_vector - //-------------------------------------------------------------------- - // this is for direct output to lammps thermo - double ATC_CouplingMass::compute_vector(int n) - { - return atomicRegulator_->compute_vector(n); - } -}; diff --git a/lib/atc/ATC_CouplingMass.h b/lib/atc/ATC_CouplingMass.h deleted file mode 100644 index 8cdb3279ad6..00000000000 --- a/lib/atc/ATC_CouplingMass.h +++ /dev/null @@ -1,88 +0,0 @@ -#ifndef ATC_COUPLING_MASS_H -#define ATC_COUPLING_MASS_H - -/** owned field/s: MASS_DENSITY */ - -// ATC headers -#include "ATC_Coupling.h" - -// Other headers -#include -#include - -namespace ATC { - - // Forward declarations - class FE_Engine; - class SpeciesTimeIntegrator; - class ChargeRegulator; - class ConcentrationRegulator; - - /** - * @class ATC_CouplingMass - * @brief A class for atom-continuum transfers & control for species transport - */ - - //-------------------------------------------------------- - //-------------------------------------------------------- - // Class ATC_CouplingMass - //-------------------------------------------------------- - //-------------------------------------------------------- - - class ATC_CouplingMass : public ATC_Coupling { - - public: - - // constructor - ATC_CouplingMass(std::string groupName, - double **& perAtomArray, - LAMMPS_NS::Fix * thisFix, - std::string matParamFile, - ExtrinsicModelType extrinsic = NO_MODEL); - - // destructor - virtual ~ATC_CouplingMass(); - - /** parser/modifier */ - virtual bool modify(int narg, char **arg); - - /** pre time integration */ - virtual void initialize(); - - /** prior to exchange */ - virtual void pre_exchange(); - virtual void reset_atoms() { resetNlocal_=true;} - - /** compute vector for output */ - virtual double compute_vector(int n); - - /** output routines */ - virtual void output(); - - protected: - - // functions - //--------------------------------------------------------------- - /** initialization routines */ - //--------------------------------------------------------------- - /** constructs all data which is updated with time integration, i.e. fields */ - //virtual void construct_time_integration_data(); - /** set up data which is dependency managed */ - virtual void construct_transfers(); - - /** sets the position/velocity of the ghost atoms */ - virtual void set_ghost_atoms(){}; - - /** physics specific filter initialization */ - void init_filter(); - - bool resetNlocal_; - - - - // i.e. we only need the correct shape function matrix for restriction - }; - -}; - -#endif diff --git a/lib/atc/ATC_CouplingMomentum.cpp b/lib/atc/ATC_CouplingMomentum.cpp deleted file mode 100644 index 86de830b552..00000000000 --- a/lib/atc/ATC_CouplingMomentum.cpp +++ /dev/null @@ -1,453 +0,0 @@ -// ATC headers -#include "ATC_CouplingMomentum.h" -#include "ATC_Error.h" -#include "LammpsInterface.h" -#include "PrescribedDataManager.h" -#include "PerAtomQuantity.h" -#include "TransferOperator.h" - -// Other Headers -#include -#include -#include -#include -#include - -using std::string; - -namespace ATC { - - //-------------------------------------------------------- - //-------------------------------------------------------- - // Class ATC_CouplingMomentum - //-------------------------------------------------------- - //-------------------------------------------------------- - - //-------------------------------------------------------- - // Constructor - //-------------------------------------------------------- - ATC_CouplingMomentum::ATC_CouplingMomentum(string groupName, - double **& perAtomArray, - LAMMPS_NS::Fix * thisFix, - string matParamFile, - PhysicsType intrinsicModel, - ExtrinsicModelType extrinsicModel) - : ATC_Coupling(groupName,perAtomArray,thisFix), - refPE_(0) - { - // Allocate PhysicsModel - create_physics_model(intrinsicModel, matParamFile); - - // create extrinsic physics model - if (extrinsicModel != NO_MODEL) { - extrinsicModelManager_.create_model(extrinsicModel,matParamFile); - } - - // set up field data based on physicsModel - physicsModel_->num_fields(fieldSizes_,fieldMask_); - - // Defaults - set_time(); - bndyIntType_ = FE_INTERPOLATION; - trackCharge_ = false; - - // use a kinetostat - atomicRegulator_ = new Kinetostat(this); - - // set time integrator and change any defaults based on model type - if (intrinsicModel == ELASTIC) { - trackDisplacement_ = true; - fieldSizes_[DISPLACEMENT] = fieldSizes_[VELOCITY]; - timeIntegrators_[VELOCITY] = new MomentumTimeIntegrator(this,TimeIntegrator::VERLET); - ghostManager_.set_boundary_dynamics(GhostManager::PRESCRIBED); - } - else if (intrinsicModel == SHEAR) { - atomToElementMapType_ = EULERIAN; - atomToElementMapFrequency_ = 1; - timeIntegrators_[VELOCITY] = new MomentumTimeIntegrator(this,TimeIntegrator::GEAR); - ghostManager_.set_boundary_dynamics(GhostManager::NO_BOUNDARY_DYNAMICS); - } - - // output variable vector info: - // output[1] = total coarse scale kinetic energy - // output[2] = total coarse scale potential energy - // output[3] = total coarse scale energy - scalarFlag_ = 1; - vectorFlag_ = 1; - sizeVector_ = 5; - scalarVectorFreq_ = 1; - extVector_ = 1; - thermoEnergyFlag_ = 1; - if (extrinsicModel != NO_MODEL) - sizeVector_ += extrinsicModelManager_.size_vector(sizeVector_); - } - - //-------------------------------------------------------- - // Destructor - //-------------------------------------------------------- - ATC_CouplingMomentum::~ATC_CouplingMomentum() - { - interscaleManager_.clear(); - } - - //-------------------------------------------------------- - // initialize - // sets up all the necessary data - //-------------------------------------------------------- - void ATC_CouplingMomentum::initialize() - { - // clear displacement entries if requested - if (!trackDisplacement_) { - fieldSizes_.erase(DISPLACEMENT); - for (int i = 0; i < NUM_FLUX; i++) - fieldMask_(DISPLACEMENT,i) = false; - } - - // Base class initalizations - ATC_Coupling::initialize(); - - // reset integration field mask - intrinsicMask_.reset(NUM_FIELDS,NUM_FLUX); - intrinsicMask_ = false; - for (int i = 0; i < NUM_FLUX; i++) - intrinsicMask_(VELOCITY,i) = fieldMask_(VELOCITY,i); - - - refPE_=0; - refPE_=potential_energy(); - } - - //-------------------------------------------------------- - // construct_transfers - // constructs needed transfer operators - //-------------------------------------------------------- - void ATC_CouplingMomentum::construct_transfers() - { - ATC_Coupling::construct_transfers(); - - // momentum of each atom - AtomicMomentum * atomicMomentum = new AtomicMomentum(this); - interscaleManager_.add_per_atom_quantity(atomicMomentum, - "AtomicMomentum"); - - // nodal momentum for RHS - AtfShapeFunctionRestriction * nodalAtomicMomentum = new AtfShapeFunctionRestriction(this, - atomicMomentum, - shpFcn_); - interscaleManager_.add_dense_matrix(nodalAtomicMomentum, - "NodalAtomicMomentum"); - - // nodal forces - FundamentalAtomQuantity * atomicForce = interscaleManager_.fundamental_atom_quantity(LammpsInterface::ATOM_FORCE); - AtfShapeFunctionRestriction * nodalAtomicForce = new AtfShapeFunctionRestriction(this, - atomicForce, - shpFcn_); - interscaleManager_.add_dense_matrix(nodalAtomicForce, - "NodalAtomicForce"); - - // nodal velocity derived only from atoms - AtfShapeFunctionMdProjection * nodalAtomicVelocity = new AtfShapeFunctionMdProjection(this, - nodalAtomicMomentum, - VELOCITY); - interscaleManager_.add_dense_matrix(nodalAtomicVelocity, - "NodalAtomicVelocity"); - - if (trackDisplacement_) { - // mass-weighted (center-of-mass) displacement of each atom - AtomicMassWeightedDisplacement * atomicMassWeightedDisplacement; - if (needXrefProcessorGhosts_ || groupbitGhost_) { // explicit construction on internal group - PerAtomQuantity * atomReferencePositions = interscaleManager_.per_atom_quantity("AtomicInternalReferencePositions"); - atomicMassWeightedDisplacement = new AtomicMassWeightedDisplacement(this,atomPositions_, - atomMasses_, - atomReferencePositions, - INTERNAL); - } - else - atomicMassWeightedDisplacement = new AtomicMassWeightedDisplacement(this); - interscaleManager_.add_per_atom_quantity(atomicMassWeightedDisplacement, - "AtomicMassWeightedDisplacement"); - - // nodal (RHS) mass-weighted displacement - AtfShapeFunctionRestriction * nodalAtomicMassWeightedDisplacement = new AtfShapeFunctionRestriction(this, - atomicMassWeightedDisplacement, - shpFcn_); - interscaleManager_.add_dense_matrix(nodalAtomicMassWeightedDisplacement, - "NodalAtomicMassWeightedDisplacement"); - - // nodal displacement derived only from atoms - AtfShapeFunctionMdProjection * nodalAtomicDisplacement = new AtfShapeFunctionMdProjection(this, - nodalAtomicMassWeightedDisplacement, - VELOCITY); - interscaleManager_.add_dense_matrix(nodalAtomicDisplacement, - "NodalAtomicDisplacement"); - } - - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - (_tiIt_->second)->construct_transfers(); - } - atomicRegulator_->construct_transfers(); - } - - //--------------------------------------------------------- - // init_filter - // sets up the time filtering operations in all objects - //--------------------------------------------------------- - void ATC_CouplingMomentum::init_filter() - { - - ATC_Coupling::init_filter(); - - if (timeFilterManager_.end_equilibrate() && equilibriumStart_) // set up correct initial lambda forces to enforce initial accerlation - if (atomicRegulator_->coupling_mode()==AtomicRegulator::FLUX || atomicRegulator_->coupling_mode()==AtomicRegulator::GHOST_FLUX) - // nothing needed in other cases since kinetostat force is balanced by boundary flux in FE equations - atomicRegulator_->reset_lambda_contribution(nodalAtomicFieldsRoc_[VELOCITY].quantity()); - } - - //-------------------------------------------------------- - // modify - // parses inputs and modifies state of the filter - //-------------------------------------------------------- - bool ATC_CouplingMomentum::modify(int narg, char **arg) - { - bool foundMatch = false; - int argIndex = 0; - - // check to see if it is a transfer class command - // check derived class before base class - - // pass-through to kinetostat - if (strcmp(arg[argIndex],"control")==0) { - argIndex++; - foundMatch = atomicRegulator_->modify(narg-argIndex,&arg[argIndex]); - } - - // pass-through to timeIntegrator class - else if (strcmp(arg[argIndex],"time_integration")==0) { - argIndex++; - foundMatch = timeIntegrators_[VELOCITY]->modify(narg-argIndex,&arg[argIndex]); - } - - // switch for if displacement is tracked or not - /*! \page man_track_displacement fix_modify AtC track_displacement - \section syntax - fix_modify AtC track_displacement \n - \section examples - fix_modify atc track_displacement on \n - \section description - Determines whether displacement is tracked or not. For solids problems this is a useful quantity, but for fluids it is not relevant. - \section restrictions - Some constitutive models require the displacement field - \section default - on - */ - else if (strcmp(arg[argIndex],"track_displacement")==0) { - argIndex++; - if (strcmp(arg[argIndex],"on")==0) { - trackDisplacement_ = true; - foundMatch = true; - } - else if (strcmp(arg[argIndex],"off")==0) { - trackDisplacement_ = false; - foundMatch = true; - } - if (foundMatch) { - needReset_ = true; - } - } - - else if (strcmp(arg[argIndex],"boundary_dynamics")==0) { - argIndex++; - foundMatch = ghostManager_.modify(narg-argIndex,&arg[argIndex]); - } - - // no match, call base class parser - if (!foundMatch) { - foundMatch = ATC_Coupling::modify(narg, arg); - } - - return foundMatch; - - } - - //-------------------------------------------------------- - // min_pre_force - // add to interatomic forces for minimize - //-------------------------------------------------------- - void ATC_CouplingMomentum::min_pre_force() - { - } - - //-------------------------------------------------------- - // min_post_force - // add to interatomic forces for minimize - // this determines the search direction - //-------------------------------------------------------- - void ATC_CouplingMomentum::min_post_force() - { - // reset positions and shape functions - ATC_Method::min_post_force(); - - // Set sources - - prescribedDataMgr_->set_sources(time(),sources_); - extrinsicModelManager_.set_sources(fields_,extrinsicSources_); - extrinsicModelManager_.pre_final_integrate(); - - - - - if (outputNow_) { - update_time(1.0); - update_step(); - output(); - outputNow_ = false; - } - - - localStep_ += 1; - } - - //-------------------------------------------------------- - // output - // does post-processing steps and outputs data - //-------------------------------------------------------- - void ATC_CouplingMomentum::output() - { - if (output_now()) { - feEngine_->departition_mesh(); - OUTPUT_LIST outputData; - - // base class output - ATC_Method::output(); - - // push atc fields time integrator modifies into output arrays - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - (_tiIt_->second)->post_process(); - } - - // auxiliary data - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - (_tiIt_->second)->output(outputData); - } - atomicRegulator_->output(outputData); - extrinsicModelManager_.output(outputData); - - DENS_MAT & velocity(nodalAtomicFields_[VELOCITY].set_quantity()); - DENS_MAT & rhs(rhs_[VELOCITY].set_quantity()); - if (lammpsInterface_->rank_zero()) { - // mesh data - outputData["NodalAtomicVelocity"] = &velocity; - outputData["FE_Force"] = &rhs; - if (trackDisplacement_) { - outputData["NodalAtomicDisplacement"] = & nodalAtomicFields_[DISPLACEMENT].set_quantity(); - } - - feEngine_->write_data(output_index(), fields_, & outputData); - } - // force optional variables to reset to keep in sync - if (trackDisplacement_) { - nodalAtomicFields_[DISPLACEMENT].force_reset(); - } - - feEngine_->partition_mesh(); - } - } - - //-------------------------------------------------------------------- - // compute_scalar : added energy - // this is used in the line search - //-------------------------------------------------------------------- - double ATC_CouplingMomentum::compute_scalar() - { - double energy = extrinsicModelManager_.compute_scalar(); - return energy; - } - - //-------------------------------------------------------------------- - // kinetic energy - //-------------------------------------------------------------------- - double ATC_CouplingMomentum::kinetic_energy(const IntegrationDomainType domain) // const - { - const MATRIX & M = massMats_[VELOCITY].quantity(); - const DENS_MAT & velocity(fields_[VELOCITY].quantity()); - double kineticEnergy = 0; - for (int j = 0; j < nsd_; j++) { - CLON_VEC v = column(velocity,j); - kineticEnergy += v.dot(M*v); - } - if (domain == FE_DOMAIN) { - - Array massMask(1); - massMask(0) = VELOCITY; - feEngine_->compute_lumped_mass_matrix(massMask,fields_,physicsModel_,atomMaterialGroups_, - atomVolume_->quantity(),shpFcn_->quantity(), - Ma_); - const MATRIX & Ma = Ma_[VELOCITY].quantity(); - for (int j = 0; j < nsd_; j++) { - CLON_VEC v = column(velocity,j); - kineticEnergy -= v.dot(Ma*v); - } - } - double mvv2e = lammpsInterface_->mvv2e(); - kineticEnergy *= 0.5*mvv2e; // convert to LAMMPS units - - return kineticEnergy; - } - //-------------------------------------------------------------------- - // potential/strain energy - //-------------------------------------------------------------------- - double ATC_CouplingMomentum::potential_energy(const IntegrationDomainType domain) const - { - Array mask(1); - mask(0) = VELOCITY; - FIELD_MATS energy; - feEngine_->compute_energy(mask, - fields_, - physicsModel_, - elementToMaterialMap_, - energy, - &(elementMask_->quantity()), - domain); - double potentialEnergy = energy[VELOCITY].col_sum(); - double mvv2e = lammpsInterface_->mvv2e(); - potentialEnergy *= mvv2e; // convert to LAMMPS units - return potentialEnergy-refPE_; - } - //-------------------------------------------------------------------- - // compute_vector - //-------------------------------------------------------------------- - // this is for direct output to lammps thermo - double ATC_CouplingMomentum::compute_vector(int n) - { - // output[1] = total coarse scale kinetic energy - // output[2] = total coarse scale potential energy - // output[3] = total coarse scale energy - // output[4] = fe-only coarse scale kinetic energy - // output[5] = fe-only coarse scale potential energy - - - - if (n == 0) { - return kinetic_energy(); - } - else if (n == 1) { - return potential_energy(); - } - else if (n == 2) { - return kinetic_energy()+potential_energy(); - } - else if (n == 3) { - return kinetic_energy(FE_DOMAIN); - } - else if (n == 4) { - return potential_energy(FE_DOMAIN); - } - else if (n > 4) { - double extrinsicValue = extrinsicModelManager_.compute_vector(n); - return extrinsicValue; - } - return 0.; - - } - -}; diff --git a/lib/atc/ATC_CouplingMomentum.h b/lib/atc/ATC_CouplingMomentum.h deleted file mode 100644 index 8ddb0eabebc..00000000000 --- a/lib/atc/ATC_CouplingMomentum.h +++ /dev/null @@ -1,84 +0,0 @@ -#ifndef ATC_COUPLING_MOMENTUM_H -#define ATC_COUPLING_MOMENTUM_H - -/** owned field/s: DISPLACEMENT, VELOCITY */ - -// ATC headers -#include "ATC_Coupling.h" -#include "Kinetostat.h" -#include "ElasticTimeIntegrator.h" - -// Other headers -#include - -namespace ATC { - - // Forward declarations - class AtfShapeFunctionRestriction; - class AtfShapeFunctionMdProjection; - - /** - * @class ATC_CouplingMomentum - * @brief A class for atom-continuum transfers & control involving mechanical motion - * (owned field/s: DISPLACEMENT, VELOCITY) - */ - - class ATC_CouplingMomentum : public ATC_Coupling { - - public: - - // constructor - ATC_CouplingMomentum(std::string groupName, - double **& perAtomArray, - LAMMPS_NS::Fix * thisFix, - std::string matParamFile, - PhysicsType intrinsicModel, - ExtrinsicModelType extrinsicModel = NO_MODEL); - - // destructor - virtual ~ATC_CouplingMomentum(); - - /** parser/modifier */ - virtual bool modify(int narg, char **arg); - - /** pre time integration */ - virtual void initialize(); - - /** pre/post atomic force calculation in minimize */ - virtual void min_pre_force(); - virtual void min_post_force(); - - /** compute scalar for output - added energy */ - virtual double compute_scalar(void); - - /** compute vector for output */ - virtual double compute_vector(int n); - double kinetic_energy(const IntegrationDomainType domain=FULL_DOMAIN); // const; - double potential_energy(const IntegrationDomainType domain=FULL_DOMAIN) const; - - /** output routines */ - virtual void output(void); - - protected: - - //--------------------------------------------------------------- - /** initialization routines */ - //--------------------------------------------------------------- - /** constructs all data which is updated with time integration, i.e. fields */ - //virtual void construct_time_integration_data(); - /** set up data which is dependency managed */ - virtual void construct_transfers(); - - /** physics specific filter initialization */ - void init_filter(); - - // data - double refPE_; - - /** mass matrix computed with atomic quadrature for KE output */ - MASS_MATS Ma_; - }; - -}; - -#endif diff --git a/lib/atc/ATC_CouplingMomentumEnergy.cpp b/lib/atc/ATC_CouplingMomentumEnergy.cpp deleted file mode 100644 index c3b36fb30a9..00000000000 --- a/lib/atc/ATC_CouplingMomentumEnergy.cpp +++ /dev/null @@ -1,510 +0,0 @@ -// ATC headers -#include "ATC_CouplingMomentumEnergy.h" -#include "KinetoThermostat.h" -#include "ATC_Error.h" -#include "PrescribedDataManager.h" -#include "FieldManager.h" - -// Other Headers -#include -#include -#include -#include -#include -#include - -using std::string; - -namespace ATC { - - //-------------------------------------------------------- - //-------------------------------------------------------- - // Class ATC_CouplingMomentumEnergy - //-------------------------------------------------------- - //-------------------------------------------------------- - - //-------------------------------------------------------- - // Constructor - //-------------------------------------------------------- - ATC_CouplingMomentumEnergy::ATC_CouplingMomentumEnergy(string groupName, - double ** & perAtomArray, - LAMMPS_NS::Fix * thisFix, - string matParamFile, - ExtrinsicModelType extrinsicModel) - : ATC_Coupling(groupName,perAtomArray,thisFix), - nodalAtomicKineticTemperature_(nullptr), - nodalAtomicConfigurationalTemperature_(nullptr), - refPE_(0) - { - // Allocate PhysicsModel - create_physics_model(THERMO_ELASTIC, matParamFile); - - // create extrinsic physics model - if (extrinsicModel != NO_MODEL) { - extrinsicModelManager_.create_model(extrinsicModel,matParamFile); - } - - // set up field data based on physicsModel - physicsModel_->num_fields(fieldSizes_,fieldMask_); - - // Defaults - set_time(); - bndyIntType_ = FE_INTERPOLATION; - trackCharge_ = false; - - // set up atomic regulator - atomicRegulator_ = new KinetoThermostat(this); - - // set up physics specific time integrator and thermostat - trackDisplacement_ = true; - fieldSizes_[DISPLACEMENT] = fieldSizes_[VELOCITY]; - timeIntegrators_[VELOCITY] = new MomentumTimeIntegrator(this,TimeIntegrator::FRACTIONAL_STEP); - timeIntegrators_[TEMPERATURE] = new ThermalTimeIntegrator(this,TimeIntegrator::FRACTIONAL_STEP); - ghostManager_.set_boundary_dynamics(GhostManager::PRESCRIBED); - - // default physics - temperatureDef_ = KINETIC; - - // output variable vector info: - // output[1] = total coarse scale mechanical kinetic energy - // output[2] = total coarse scale mechanical potential energy - // output[3] = total coarse scale mechanical energy - // output[1] = total coarse scale thermal energy - // output[2] = average temperature - scalarFlag_ = 1; - vectorFlag_ = 1; - sizeVector_ = 5; - scalarVectorFreq_ = 1; - extVector_ = 1; - if (extrinsicModel != NO_MODEL) - sizeVector_ += extrinsicModelManager_.size_vector(sizeVector_); - } - - //-------------------------------------------------------- - // Destructor - //-------------------------------------------------------- - ATC_CouplingMomentumEnergy::~ATC_CouplingMomentumEnergy() - { - // clear out all managed memory to avoid conflicts with dependencies on class member data - interscaleManager_.clear(); - } - - //-------------------------------------------------------- - // initialize - // sets up all the necessary data - //-------------------------------------------------------- - void ATC_CouplingMomentumEnergy::initialize() - { - // clear displacement entries if requested - if (!trackDisplacement_) { - fieldSizes_.erase(DISPLACEMENT); - for (int i = 0; i < NUM_FLUX; i++) - fieldMask_(DISPLACEMENT,i) = false; - } - - // Base class initalizations - ATC_Coupling::initialize(); - - // reset integration field mask - intrinsicMask_.reset(NUM_FIELDS,NUM_FLUX); - intrinsicMask_ = false; - for (int i = 0; i < NUM_FLUX; i++) - intrinsicMask_(VELOCITY,i) = fieldMask_(VELOCITY,i); - for (int i = 0; i < NUM_FLUX; i++) - intrinsicMask_(TEMPERATURE,i) = fieldMask_(TEMPERATURE,i); - - refPE_=0; - refPE_=potential_energy(); - } - - //-------------------------------------------------------- - // construct_transfers - // constructs needed transfer operators - //-------------------------------------------------------- - void ATC_CouplingMomentumEnergy::construct_transfers() - { - ATC_Coupling::construct_transfers(); - - // momentum of each atom - AtomicMomentum * atomicMomentum = new AtomicMomentum(this); - interscaleManager_.add_per_atom_quantity(atomicMomentum, - "AtomicMomentum"); - - // nodal momentum for RHS - AtfShapeFunctionRestriction * nodalAtomicMomentum = new AtfShapeFunctionRestriction(this, - atomicMomentum, - shpFcn_); - interscaleManager_.add_dense_matrix(nodalAtomicMomentum, - "NodalAtomicMomentum"); - - // nodal forces - FundamentalAtomQuantity * atomicForce = interscaleManager_.fundamental_atom_quantity(LammpsInterface::ATOM_FORCE); - AtfShapeFunctionRestriction * nodalAtomicForce = new AtfShapeFunctionRestriction(this, - atomicForce, - shpFcn_); - interscaleManager_.add_dense_matrix(nodalAtomicForce, - "NodalAtomicForce"); - - // nodal velocity derived only from atoms - AtfShapeFunctionMdProjection * nodalAtomicVelocity = new AtfShapeFunctionMdProjection(this, - nodalAtomicMomentum, - VELOCITY); - interscaleManager_.add_dense_matrix(nodalAtomicVelocity, - "NodalAtomicVelocity"); - - if (trackDisplacement_) { - // mass-weighted (center-of-mass) displacement of each atom - AtomicMassWeightedDisplacement * atomicMassWeightedDisplacement; - if (needXrefProcessorGhosts_ || groupbitGhost_) { // explicit construction on internal group - PerAtomQuantity * atomReferencePositions = interscaleManager_.per_atom_quantity("AtomicInternalReferencePositions"); - atomicMassWeightedDisplacement = new AtomicMassWeightedDisplacement(this,atomPositions_, - atomMasses_, - atomReferencePositions, - INTERNAL); - } - else - atomicMassWeightedDisplacement = new AtomicMassWeightedDisplacement(this); - interscaleManager_.add_per_atom_quantity(atomicMassWeightedDisplacement, - "AtomicMassWeightedDisplacement"); - - // nodal (RHS) mass-weighted displacement - AtfShapeFunctionRestriction * nodalAtomicMassWeightedDisplacement = new AtfShapeFunctionRestriction(this, - atomicMassWeightedDisplacement, - shpFcn_); - interscaleManager_.add_dense_matrix(nodalAtomicMassWeightedDisplacement, - "NodalAtomicMassWeightedDisplacement"); - - // nodal displacement derived only from atoms - AtfShapeFunctionMdProjection * nodalAtomicDisplacement = new AtfShapeFunctionMdProjection(this, - nodalAtomicMassWeightedDisplacement, - VELOCITY); - interscaleManager_.add_dense_matrix(nodalAtomicDisplacement, - "NodalAtomicDisplacement"); - } - - // always need fluctuating velocity and kinetic energy - - FtaShapeFunctionProlongation * atomicMeanVelocity = new FtaShapeFunctionProlongation(this,&fields_[VELOCITY],shpFcn_); - interscaleManager_.add_per_atom_quantity(atomicMeanVelocity, - field_to_prolongation_name(VELOCITY)); - FieldManager fieldManager(this); - PerAtomQuantity * fluctuatingAtomicVelocity = fieldManager.per_atom_quantity("AtomicFluctuatingVelocity"); // also creates ProlongedVelocity - AtomicEnergyForTemperature * atomicTwiceKineticEnergy = new TwiceKineticEnergy(this,fluctuatingAtomicVelocity); - AtomicEnergyForTemperature * atomEnergyForTemperature = nullptr; - - // Appropriate per-atom quantity based on desired temperature definition - if (temperatureDef_==KINETIC) { - atomEnergyForTemperature = atomicTwiceKineticEnergy; - } - else if (temperatureDef_==TOTAL) { - if (timeIntegrators_[TEMPERATURE]->time_integration_type() != TimeIntegrator::FRACTIONAL_STEP) - throw ATC_Error("ATC_CouplingMomentumEnergy:construct_transfers() on the fractional step time integrator can be used with non-kinetic defitions of the temperature"); - - // kinetic energy - interscaleManager_.add_per_atom_quantity(atomicTwiceKineticEnergy, - "AtomicTwiceKineticEnergy"); - - // atomic potential energy - ComputedAtomQuantity * atomicPotentialEnergy = new ComputedAtomQuantity(this,lammpsInterface_->compute_pe_name(), - 1./(lammpsInterface_->mvv2e())); - interscaleManager_.add_per_atom_quantity(atomicPotentialEnergy, - "AtomicPotentialEnergy"); - - // reference potential energy - AtcAtomQuantity * atomicReferencePotential; - if (!initialized_) { - atomicReferencePotential = new AtcAtomQuantity(this); - interscaleManager_.add_per_atom_quantity(atomicReferencePotential, - "AtomicReferencePotential"); - atomicReferencePotential->set_memory_type(PERSISTENT); - } - else { - atomicReferencePotential = static_cast * >(interscaleManager_.per_atom_quantity("AtomicReferencePotential")); - } - nodalRefPotentialEnergy_ = new AtfShapeFunctionRestriction(this, - atomicReferencePotential, - shpFcn_); - interscaleManager_.add_dense_matrix(nodalRefPotentialEnergy_, - "NodalAtomicReferencePotential"); - - // fluctuating potential energy - AtomicEnergyForTemperature * atomicFluctuatingPotentialEnergy = new FluctuatingPotentialEnergy(this, - atomicPotentialEnergy, - atomicReferencePotential); - interscaleManager_.add_per_atom_quantity(atomicFluctuatingPotentialEnergy, - "AtomicFluctuatingPotentialEnergy"); - - // atomic total energy - atomEnergyForTemperature = new MixedKePeEnergy(this,1,1); - - // kinetic temperature measure for post-processing - // nodal restriction of the atomic energy quantity for the temperature definition - AtfShapeFunctionRestriction * nodalAtomicTwiceKineticEnergy = new AtfShapeFunctionRestriction(this, - atomicTwiceKineticEnergy, - shpFcn_); - interscaleManager_.add_dense_matrix(nodalAtomicTwiceKineticEnergy, - "NodalAtomicTwiceKineticEnergy"); - nodalAtomicKineticTemperature_ = new AtfShapeFunctionMdProjection(this, - nodalAtomicTwiceKineticEnergy, - TEMPERATURE); - interscaleManager_.add_dense_matrix(nodalAtomicKineticTemperature_, - "NodalAtomicKineticTemperature"); - - // potential temperature measure for post-processing (must multiply by 2 for configurational temperature - // nodal restriction of the atomic energy quantity for the temperature definition - AtfShapeFunctionRestriction * nodalAtomicFluctuatingPotentialEnergy = new AtfShapeFunctionRestriction(this, - atomicFluctuatingPotentialEnergy, - shpFcn_); - interscaleManager_.add_dense_matrix(nodalAtomicFluctuatingPotentialEnergy, - "NodalAtomicFluctuatingPotentialEnergy"); - nodalAtomicConfigurationalTemperature_ = new AtfShapeFunctionMdProjection(this, - nodalAtomicFluctuatingPotentialEnergy, - TEMPERATURE); - interscaleManager_.add_dense_matrix(nodalAtomicConfigurationalTemperature_, - "NodalAtomicConfigurationalTemperature"); - } - - // register the per-atom quantity for the temperature definition - interscaleManager_.add_per_atom_quantity(atomEnergyForTemperature, - "AtomicEnergyForTemperature"); - - // nodal restriction of the atomic energy quantity for the temperature definition - AtfShapeFunctionRestriction * nodalAtomicEnergy = new AtfShapeFunctionRestriction(this, - atomEnergyForTemperature, - shpFcn_); - interscaleManager_.add_dense_matrix(nodalAtomicEnergy, - "NodalAtomicEnergy"); - - // nodal atomic temperature field - - AtfShapeFunctionMdProjection * nodalAtomicTemperature = new AtfShapeFunctionMdProjection(this, - nodalAtomicEnergy, - TEMPERATURE); - interscaleManager_.add_dense_matrix(nodalAtomicTemperature, - "NodalAtomicTemperature"); - - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - (_tiIt_->second)->construct_transfers(); - } - atomicRegulator_->construct_transfers(); - } - - //--------------------------------------------------------- - // init_filter - // sets up the time filtering operations in all objects - //--------------------------------------------------------- - void ATC_CouplingMomentumEnergy::init_filter() - { - if (timeIntegrators_[TEMPERATURE]->time_integration_type() != TimeIntegrator::FRACTIONAL_STEP) { - throw ATC_Error("ATC_CouplingMomentumEnergy::initialize - method only valid with fractional step time integration"); - } - - - ATC_Coupling::init_filter(); - - - - - if (timeFilterManager_.end_equilibrate() && equilibriumStart_) { - if (atomicRegulator_->coupling_mode(VELOCITY)==AtomicRegulator::FLUX || atomicRegulator_->coupling_mode(VELOCITY)==AtomicRegulator::GHOST_FLUX) - // nothing needed in other cases since kinetostat force is balanced by boundary flux in FE equations - atomicRegulator_->reset_lambda_contribution(nodalAtomicFieldsRoc_[VELOCITY].quantity(),VELOCITY); - - DENS_MAT powerMat(-1.*(nodalAtomicFields_[TEMPERATURE].quantity())); - atomicRegulator_->reset_lambda_contribution(powerMat,TEMPERATURE); - } - } - - //-------------------------------------------------------- - // modify - // parses inputs and modifies state of the filter - //-------------------------------------------------------- - bool ATC_CouplingMomentumEnergy::modify(int /* narg */, char ** /* arg */) - { - return false; - } - - //-------------------------------------------------------------------- - // compute_scalar : added energy - //-------------------------------------------------------------------- - double ATC_CouplingMomentumEnergy::compute_scalar() - { - double energy = 0.0; - energy += extrinsicModelManager_.compute_scalar(); - return energy; - } - - //-------------------------------------------------------------------- - // total kinetic energy - //-------------------------------------------------------------------- - double ATC_CouplingMomentumEnergy::kinetic_energy() - { - const MATRIX & M = massMats_[VELOCITY].quantity(); - - const DENS_MAT & velocity(fields_[VELOCITY].quantity()); - double mvv2e = lammpsInterface_->mvv2e(); - double kineticEnergy = 0; - DENS_VEC velocitySquared(nNodes_); - for (int i = 0; i < nNodes_; i++) - for (int j = 0; j < nsd_; j++) - velocitySquared(i) += velocity(i,j)*velocity(i,j); - kineticEnergy = (M*velocitySquared).sum(); - kineticEnergy *= mvv2e; // convert to LAMMPS units - return kineticEnergy; - } - //-------------------------------------------------------------------- - // total potential energy - //-------------------------------------------------------------------- - double ATC_CouplingMomentumEnergy::potential_energy() - { - Array mask(1); - mask(0) = VELOCITY; - FIELD_MATS energy; - feEngine_->compute_energy(mask, - fields_, - physicsModel_, - elementToMaterialMap_, - energy, - &(elementMask_->quantity())); - double potentialEnergy = energy[VELOCITY].col_sum(); - double mvv2e = lammpsInterface_->mvv2e(); - potentialEnergy *= mvv2e; // convert to LAMMPS units - return potentialEnergy-refPE_; - } - - //-------------------------------------------------------------------- - // compute_vector - //-------------------------------------------------------------------- - // this is for direct output to lammps thermo - double ATC_CouplingMomentumEnergy::compute_vector(int n) - { - // output[1] = total coarse scale kinetic energy - // output[2] = total coarse scale potential energy - // output[3] = total coarse scale energy - // output[4] = total coarse scale thermal energy - // output[5] = average temperature - - double mvv2e = lammpsInterface_->mvv2e(); // convert to lammps energy units - - if (n == 0) { - return kinetic_energy(); - } - else if (n == 1) { - return potential_energy(); - } - else if (n == 2) { - return kinetic_energy()+potential_energy(); - } - else if (n == 4) { - Array mask(1); - FIELD_MATS energy; - mask(0) = TEMPERATURE; - - feEngine_->compute_energy(mask, - fields_, - physicsModel_, - elementToMaterialMap_, - energy, - &(elementMask_->quantity())); - - double phononEnergy = mvv2e * energy[TEMPERATURE].col_sum(); - return phononEnergy; - } - else if (n == 5) { - double aveT = (fields_[TEMPERATURE].quantity()).col_sum()/nNodes_; - return aveT; - } - else if (n > 5) { - double extrinsicValue = extrinsicModelManager_.compute_vector(n); - return extrinsicValue; - } - - return 0.; - - } - - //-------------------------------------------------------------------- - // output - //-------------------------------------------------------------------- - void ATC_CouplingMomentumEnergy::output() - { - if (output_now()) { - feEngine_->departition_mesh(); - // avoid possible mpi calls - if (nodalAtomicKineticTemperature_) - _keTemp_ = nodalAtomicKineticTemperature_->quantity(); - if (nodalAtomicConfigurationalTemperature_) - _peTemp_ = nodalAtomicConfigurationalTemperature_->quantity(); - - OUTPUT_LIST outputData; - - // base class output - ATC_Method::output(); - - // push atc fields time integrator modifies into output arrays - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - (_tiIt_->second)->post_process(); - } - - // auxiliary data - - for (_tiIt_ = timeIntegrators_.begin(); _tiIt_ != timeIntegrators_.end(); ++_tiIt_) { - (_tiIt_->second)->output(outputData); - } - atomicRegulator_->output(outputData); - extrinsicModelManager_.output(outputData); - - DENS_MAT & velocity(nodalAtomicFields_[VELOCITY].set_quantity()); - DENS_MAT & rhs(rhs_[VELOCITY].set_quantity()); - DENS_MAT & temperature(nodalAtomicFields_[TEMPERATURE].set_quantity()); - DENS_MAT & dotTemperature(dot_fields_[TEMPERATURE].set_quantity()); - DENS_MAT & ddotTemperature(ddot_fields_[TEMPERATURE].set_quantity()); - DENS_MAT & rocTemperature(nodalAtomicFieldsRoc_[TEMPERATURE].set_quantity()); - DENS_MAT & fePower(rhs_[TEMPERATURE].set_quantity()); - if (lammpsInterface_->rank_zero()) { - // global data - double T_mean = (fields_[TEMPERATURE].quantity()).col_sum(0)/nNodes_; - feEngine_->add_global("temperature_mean", T_mean); - double T_stddev = (fields_[TEMPERATURE].quantity()).col_stdev(0); - feEngine_->add_global("temperature_std_dev", T_stddev); - double Ta_mean = (nodalAtomicFields_[TEMPERATURE].quantity()).col_sum(0)/nNodes_; - feEngine_->add_global("atomic_temperature_mean", Ta_mean); - double Ta_stddev = (nodalAtomicFields_[TEMPERATURE].quantity()).col_stdev(0); - feEngine_->add_global("atomic_temperature_std_dev", Ta_stddev); - - // different temperature measures, if appropriate - if (nodalAtomicKineticTemperature_) - outputData["kinetic_temperature"] = & _keTemp_; - - if (nodalAtomicConfigurationalTemperature_) { - _peTemp_ *= 2; // account for full temperature - outputData["configurational_temperature"] = & _peTemp_; - } - - // mesh data - outputData["NodalAtomicVelocity"] = &velocity; - outputData["FE_Force"] = &rhs; - if (trackDisplacement_) - outputData["NodalAtomicDisplacement"] = & nodalAtomicFields_[DISPLACEMENT].set_quantity(); - outputData["NodalAtomicTemperature"] = &temperature; - outputData["dot_temperature"] = &dotTemperature; - outputData["ddot_temperature"] = &ddotTemperature; - outputData["NodalAtomicPower"] = &rocTemperature; - outputData["fePower"] = &fePower; - - feEngine_->write_data(output_index(), fields_, & outputData); - } - - // hence propagation is performed on proc 0 but not others. - // The real fix is to have const data in the output list - // force optional variables to reset to keep in sync - if (trackDisplacement_) { - nodalAtomicFields_[DISPLACEMENT].force_reset(); - } - fields_[VELOCITY].propagate_reset(); - - feEngine_->partition_mesh(); - } - } - -}; diff --git a/lib/atc/ATC_CouplingMomentumEnergy.h b/lib/atc/ATC_CouplingMomentumEnergy.h deleted file mode 100644 index 2e0f8a8faa8..00000000000 --- a/lib/atc/ATC_CouplingMomentumEnergy.h +++ /dev/null @@ -1,83 +0,0 @@ -#ifndef ATC_COUPLING_MOMENTUM_ENERGY_H -#define ATC_COUPLING_MOMENTUM_ENERGY_H - -// ATC headers -#include "ATC_Coupling.h" -#include "Kinetostat.h" -#include "Thermostat.h" -#include "ElasticTimeIntegrator.h" -#include "ThermalTimeIntegrator.h" - -// Other headers -#include - -namespace ATC { - - class AtfShapeFunctionRestriction; - class AtfShapeFunctionMdProjection; - - /** - * @class ATC_CouplingMomentumEnergy - * @brief A class for atom-continuum transfers & control involving momentum and heat transport - * (owned field/s: DISPLACEMENT, VELOCITY, TEMPERATURE) - */ - - class ATC_CouplingMomentumEnergy : public ATC_Coupling { - - public: - - // constructor - ATC_CouplingMomentumEnergy(std::string groupName, - double ** & perAtomArray, - LAMMPS_NS::Fix * thisFix, - std::string matParamFile, - ExtrinsicModelType extrinsic = NO_MODEL); - - // destructor - virtual ~ATC_CouplingMomentumEnergy(); - - /** parser/modifier */ - virtual bool modify(int narg, char **arg); - - /** pre time integration */ - virtual void initialize(); - - /** compute scalar for output - added energy */ - virtual double compute_scalar(void); - - /** compute vector for output */ - virtual double compute_vector(int n); - double kinetic_energy(); - double potential_energy(); - - /** output */ - virtual void output(); - - protected: - - //--------------------------------------------------------------- - /** initialization routines */ - //--------------------------------------------------------------- - /** constructs all data which is updated with time integration, i.e. fields */ - //virtual void construct_time_integration_data(); - /** set up data which is dependency managed */ - virtual void construct_transfers(); - - /** physics specific filter initialization */ - void init_filter(); - /** kinetic temperature for post-processing */ - AtfShapeFunctionMdProjection * nodalAtomicKineticTemperature_; - - /** configurational temperature for post-processing */ - AtfShapeFunctionMdProjection * nodalAtomicConfigurationalTemperature_; - - /** workspace matrices for output */ - DENS_MAT _keTemp_, _peTemp_; - - - // data - double refPE_; - }; - -}; -#endif diff --git a/lib/atc/ATC_Error.h b/lib/atc/ATC_Error.h deleted file mode 100644 index f4f3f84c246..00000000000 --- a/lib/atc/ATC_Error.h +++ /dev/null @@ -1,57 +0,0 @@ -// ATC_Error : a base class for atom-continuum errors - -#ifndef ATC_ERROR -#define ATC_ERROR - -#include -#include - -// the following two convert __LINE__ to a string -#define STRING2(x) #x -#define STRING(x) STRING2(x) -// prints file and line number for error messages -#define ERROR(x) __FILE__ ":" STRING(__LINE__) " " x -//#define FILELINE __FILE__+to_string(__LINE__) -#define FILELINE __FILE__ - -#define ERROR_FOR_BACKTRACE -#define HACK(l,m) - - -namespace ATC { - /** - * @class ATC_Error - * @brief Base class for throwing run-time errors with descriptions - */ - -class ATC_Error : public std::exception { - - public: - // constructor - ATC_Error(std::string errorDescription) - { - errorDescription_ = "ERROR: " + errorDescription; - ERROR_FOR_BACKTRACE - } - - ATC_Error(std::string location, std::string errorDescription) - { - errorDescription_ = "ERROR: " + location + ": "+ errorDescription; - ERROR_FOR_BACKTRACE - } - - std::string error_description() { - return errorDescription_; - } - - const char *what() const noexcept override { - return errorDescription_.c_str(); - } - - private: - // string describing the type of error - std::string errorDescription_; -}; - -} -#endif diff --git a/lib/atc/ATC_Method.cpp b/lib/atc/ATC_Method.cpp deleted file mode 100644 index 1236c93b2d2..00000000000 --- a/lib/atc/ATC_Method.cpp +++ /dev/null @@ -1,2431 +0,0 @@ -// ATC headers -#include "ATC_Method.h" -#include "LammpsInterface.h" -#include "FE_Engine.h" -#include "Array.h" -#include "Array2D.h" -#include "ATC_Error.h" -#include "Function.h" -#include "PrescribedDataManager.h" -#include "TimeIntegrator.h" -#include "PhysicsModel.h" -#include "PerAtomQuantityLibrary.h" -#include "TransferLibrary.h" -#include "KernelFunction.h" -#include "Utility.h" -#include "FieldManager.h" - -#include -#include -#include - -using ATC_Utility::sgn; -using ATC_Utility::to_string; -using ATC_Utility::is_dbl; - -using std::stringstream; -using std::ifstream; -using std::ofstream; -using std::string; -using std::map; -using std::set; -using std::vector; -using std::pair; - -namespace ATC { - - ATC_Method::ATC_Method(string groupName, double ** & perAtomArray, LAMMPS_NS::Fix * thisFix) : - nodalAtomicVolume_(nullptr), - needReset_(true), - lammpsInterface_(LammpsInterface::instance()), - interscaleManager_(this), - timeFilterManager_(this), - integrateInternalAtoms_(false), - atomTimeIntegrator_(nullptr), - ghostManager_(this), - feEngine_(nullptr), - initialized_(false), - meshDataInitialized_(false), - localStep_(0), - sizeComm_(8), // 3 positions + 1 material id * 2 for output - atomCoarseGrainingPositions_(nullptr), - atomGhostCoarseGrainingPositions_(nullptr), - atomProcGhostCoarseGrainingPositions_(nullptr), - atomReferencePositions_(nullptr), - nNodes_(0), - nsd_(lammpsInterface_->dimension()), - xref_(nullptr), - readXref_(false), - needXrefProcessorGhosts_(false), - trackDisplacement_(false), - needsAtomToElementMap_(true), - atomElement_(nullptr), - atomGhostElement_(nullptr), - internalElementSet_(""), - atomMasses_(nullptr), - atomPositions_(nullptr), - atomVelocities_(nullptr), - atomForces_(nullptr), - parallelConsistency_(true), - outputNow_(false), - outputTime_(true), - outputFrequency_(0), - sampleFrequency_(0), - sampleCounter_(0), - peScale_(1./(lammpsInterface_->mvv2e())), - keScale_(1.), - scalarFlag_(0), - vectorFlag_(0), - sizeVector_(0), - scalarVectorFreq_(0), - sizePerAtomCols_(4), - perAtomOutput_(nullptr), - perAtomArray_(perAtomArray), - extScalar_(0), - extVector_(0), - extList_(nullptr), - thermoEnergyFlag_(0), - atomVolume_(nullptr), - atomicWeightsWriteFlag_(false), - atomicWeightsWriteFrequency_(0), - atomWeightType_(LATTICE), - domainDecomposition_(REPLICATED_MEMORY), - groupbit_(0), - groupbitGhost_(0), - needProcGhost_(false), - groupTag_(groupName), - nLocal_(0), - nLocalTotal_(0), - nLocalGhost_(0), - atomToElementMapType_(LAGRANGIAN), - atomToElementMapFrequency_(0), - regionID_(-1), - mdMassNormalization_(false), - kernelBased_(false), - kernelOnTheFly_(false), - kernelFunction_(nullptr), - bondOnTheFly_(false), - accumulant_(nullptr), - accumulantMol_(nullptr), - accumulantMolGrad_(nullptr), - accumulantWeights_(nullptr), - accumulantInverseVolumes_(&invNodeVolumes_), - accumulantBandwidth_(0), - useRestart_(false), - hasRefPE_(false), - setRefPE_(false), - setRefPEvalue_(false), - refPEvalue_(0.), - readRefPE_(false), - nodalRefPotentialEnergy_(nullptr), - simTime_(0.0), - stepCounter_(0) - { - lammpsInterface_->print_msg_once("version "+version()); - lammpsInterface_->set_fix_pointer(thisFix); - interscaleManager_.set_lammps_data_prefix(); - grow_arrays(lammpsInterface_->nmax()); - feEngine_ = new FE_Engine(lammpsInterface_->world()); - - - lammpsInterface_->create_compute_pe_peratom(); - } - - ATC_Method::~ATC_Method() - { - lammpsInterface_->destroy_2d_double_array(xref_); - lammpsInterface_->destroy_2d_double_array(perAtomOutput_); - if (atomTimeIntegrator_) delete atomTimeIntegrator_; - if (feEngine_) delete feEngine_; - } - - //-------------------------------------------------- - // pack_fields - // bundle all allocated field matrices into a list - // for output needs - //-------------------------------------------------- - void ATC_Method::pack_fields(RESTART_LIST & data) - { - map::const_iterator field; - for (field = fieldSizes_.begin(); field!=fieldSizes_.end(); field++) { - FieldName thisField = field->first; - string fieldName = field_to_string(thisField); - string matrixName; - // copy all fields from ATC_Method.h - matrixName = "fields_" + fieldName; - data[matrixName] = & fields_[thisField].set_quantity(); - matrixName = "dot_fields_" + fieldName; - data[matrixName] = & dot_fields_[thisField].set_quantity(); - matrixName = "ddot_fields_" + fieldName; - data[matrixName] = & ddot_fields_[thisField].set_quantity(); - matrixName = "dddot_fields_" + fieldName; - data[matrixName] = & dddot_fields_[thisField].set_quantity(); - matrixName = "NodalAtomicFieldsRoc_" + fieldName; - data[matrixName] = & nodalAtomicFieldsRoc_[thisField].set_quantity(); - } - } - - //-------------------------------------------------- - // write_restart_file - // bundle matrices that need to be saved and call - // fe_engine to write the file - //-------------------------------------------------- - void ATC_Method::write_restart_data(string fileName, RESTART_LIST & data) - { - pack_fields(data); - feEngine_->write_restart_file(fileName,&data); - } - - //-------------------------------------------------- - // read_restart_file - // bundle matrices that need to be saved and call - // fe_engine to write the file - //-------------------------------------------------- - void ATC_Method::read_restart_data(string fileName, RESTART_LIST & data) - { - pack_fields(data); - feEngine_->read_restart_file(fileName,&data); - } - - //-------------------------------------------------- - // Interactions with LAMMPS fix commands - // parse input command and pass on to finite element engine - // or physics specific transfers if necessary - // revert to physics-specific transfer if no command matches input - // first keyword is unique to particular class - // base class keyword matching must apply to ALL physics - // order: derived, base, owned objects - //-------------------------------------------------- - bool ATC_Method::modify(int narg, char **arg) - { - int argIdx=0; - bool match = false; - - // gateways to other modules e.g. extrinsic, control, mesh - // pass off to fe engine - if (strcmp(arg[argIdx],"mesh")==0) { - match = feEngine_->modify(narg, arg); - if (feEngine_->has_mesh() && !meshDataInitialized_) - this->initialize_mesh_data(); - } - // pass off to time filter - else if (strcmp(arg[argIdx],"filter")==0) { - argIdx++; - match = timeFilterManager_.modify(narg-argIdx,&arg[argIdx]); - - // consistentInitialization_ = false; - } - // pass off to kernel function manager - else if (strcmp(arg[argIdx],"kernel")==0) { - argIdx++; - - if (kernelFunction_) { - //delete kernelFunction_; - //resetKernelFunction_ = true; - } - kernelFunction_ = KernelFunctionMgr::instance()->function(&arg[argIdx],narg-argIdx); - if (kernelFunction_) match = true; - else ATC_Error("no matching kernel found"); - feEngine_->set_kernel(kernelFunction_); - - accumulantMol_=&kernelAccumulantMol_; // KKM add - accumulantMolGrad_=&kernelAccumulantMolGrad_; // KKM add - } - // pass off to ghost manager - else if (strcmp(arg[argIdx],"boundary_dynamics")==0) { - argIdx++; - match = ghostManager_.modify(narg-argIdx,&arg[argIdx]); - } - - // parsing handled here - else { - if (strcmp(arg[argIdx],"parallel_consistency")==0) { - argIdx++; - //if (!kernelFunction_) { throw ATC_Error("on_the_fly requires a kernel function"); } - if (strcmp(arg[argIdx],"off")==0) parallelConsistency_ = false; - else parallelConsistency_ = true; - match = true; - } - /*! \page man_hardy_on_the_fly fix_modify AtC on_the_fly - \section syntax - fix_modify AtC on_the_fly \n - bond | kernel (keyword) = specifies on-the-fly calculation of bond or -kernel matrix elements \n - - on | off (keyword) = activate or discontinue on-the-fly mode \n - \section examples - fix_modify AtC on_the_fly bond on \n fix_modify AtC on_the_fly kernel \n - fix_modify AtC on_the_fly kernel off \n - \section description - Overrides normal mode of pre-calculating and storing bond pair-to-node a -nd - kernel atom-to-node matrices. If activated, will calculate elements of t -hese - matrices during repeated calls of field computations (i.e. "on-the-fly") and not store them for - future use. \n on flag is optional - if omitted, on_the_fly will be activated for the s -pecified - matrix. Can be deactivated using off flag. \n - \section restrictions - Must be used with the hardy/field type of AtC fix - ( see \ref man_fix_atc ) - \section related - \section default - By default, on-the-fly calculation is not active (i.e. off). However, code does a memory allocation check to determine if it can store all needed bond and kernel matrix ele ments. If this allocation fails, on-the-fly is activated. \n - */ - - else if (strcmp(arg[argIdx],"on_the_fly")==0) { - argIdx++; - //if (!kernelFunction_) { throw ATC_Error("on_the_fly requires a kernel function"); } - if (strcmp(arg[argIdx],"bond")==0) { - argIdx++; - bondOnTheFly_ = true; - if (narg > argIdx && strcmp(arg[argIdx],"off")==0) bondOnTheFly_ = false; - } - else if (strcmp(arg[argIdx],"kernel")==0) { - argIdx++; - kernelOnTheFly_ = true; - if (narg > argIdx && strcmp(arg[argIdx],"off")==0) kernelOnTheFly_ = false; - } - else { throw ATC_Error("unsupported on_the_fly type"); } - match = true; - } - - /*! \page man_output fix_modify AtC output - \section syntax - fix_modify AtC output - [text | full_text | binary | vector_components | tensor_components ] - fix_modify AtC output index [step | time ] - - filename_prefix (string) = prefix for data files - - frequency (integer) = frequency of output in time-steps - - options (keyword/s): \n - text = creates text output of index, step and nodal variable values for unique nodes \n - full_text = creates text output index, nodal id, step, nodal coordinates and nodal variable values for unique and image nodes \n - binary = creates binary Ensight output \n - vector_components = outputs vectors as scalar components \n - tensor_components = outputs tensor as scalar components - (use this for Paraview)\n - - \section examples - fix_modify AtC output heatFE 100 \n - fix_modify AtC output hardyFE 1 text tensor_components \n - fix_modify AtC output hardyFE 10 text binary tensor_components \n - fix_modify AtC output index step \n - \section description - Creates text and/or binary (Ensight, "gold" format) output of nodal/mesh data - which is transfer/physics specific. Output indexed by step or time is possible. - \section restrictions - \section related - see \ref man_fix_atc - \section default - no default format - output indexed by time - */ - else if (strcmp(arg[argIdx],"output")==0) { - argIdx++; - /*! \page man_output_nodeset fix_modify AtC output nodeset - \section syntax - fix_modify AtC output nodeset - - nodeset_name (string) = name of nodeset to be operated on - - operation (keyword/s): \n - sum = creates nodal sum over nodes in specified nodeset \n - \section examples - fix_modify AtC output nodeset nset1 sum \n - \section description - Performs operation over the nodes belonging to specified nodeset - and outputs resulting variable values to GLOBALS file. - \section restrictions - \section related - see \ref man_fix_atc - \section default - none - */ - if (strcmp(arg[argIdx],"nodeset")==0) { - argIdx++; - string nset = arg[argIdx++]; - if (strcmp(arg[argIdx],"sum")==0) { - argIdx++; - string field = arg[argIdx]; - pair < string, FieldName > id(nset,string_to_field(field)); - nsetData_[id] = NODESET_SUM; - match = true; - } - else if (strcmp(arg[argIdx],"average")==0) { - argIdx++; - string field = arg[argIdx]; - pair < string, FieldName > id(nset,string_to_field(field)); - nsetData_[id] = NODESET_AVERAGE; - match = true; - } - } - - /*! \page man_boundary_integral fix_modify AtC output boundary_integral - \section syntax - fix_modify AtC output boundary_integral [field] faceset [name] - - field (string) : name of hardy field - - name (string) : name of faceset - \section examples - fix_modify AtC output boundary_integral stress faceset loop1 \n - \section description - Calculates a surface integral of the given field dotted with the - outward normal of the faces and puts output in the "GLOBALS" file - \section restrictions - Must be used with the hardy/field type of AtC fix - ( see \ref man_fix_atc ) - \section related - \section default - none - */ - - /*! \page man_contour_integral fix_modify AtC output contour_integral - \section syntax - fix_modify AtC output contour_integral [field] faceset [name] - - field (string) : name of hardy field - - name (string) : name of faceset - - axis (string) : x or y or z - \section examples - fix_modify AtC output contour_integral stress faceset loop1 \n - \section description - Calculates a surface integral of the given field dotted with the - outward normal of the faces and puts output in the "GLOBALS" file - \section restrictions - Must be used with the hardy/field type of AtC fix - ( see \ref man_fix_atc ) - \section related - \section default - none - */ - - else if ( (strcmp(arg[argIdx],"boundary_integral")==0) - || (strcmp(arg[argIdx],"contour_integral")==0) ) { - FacesetIntegralType type = BOUNDARY_INTEGRAL; - if (strcmp(arg[argIdx],"contour_integral")==0) - type = CONTOUR_INTEGRAL; - argIdx++; - string field(arg[argIdx++]); - if(strcmp(arg[argIdx],"faceset")==0) { - argIdx++; - string name(arg[argIdx++]); - pair pair_name(name,field); - fsetData_[pair_name] = type; - match = true; - } - } // end "boundary_integral" || "contour_integral" - - /*! \page man_output_elementset fix_modify AtC output elementset - \section syntax - fix_modify AtC output volume_integral - - set_name (string) = name of elementset to be integrated over - - fieldname (string) = name of field to integrate - csum = creates nodal sum over nodes in specified nodeset \n - \section examples - fix_modify AtC output eset1 mass_density \n - \section description - Performs volume integration of specified field over elementset - and outputs resulting variable values to GLOBALS file. - \section restrictions - \section related - see \ref man_fix_atc - \section default - none - */ - - else if ( (strcmp(arg[argIdx],"volume_integral")==0) ) { - argIdx++; - string name(arg[argIdx++]); - string field(arg[argIdx++]); - pair pair_name(name,string_to_field(field)); - if (++argIdx < narg) { // keyword average - esetData_[pair_name] = ELEMENTSET_AVERAGE; - } - else { - esetData_[pair_name] = ELEMENTSET_TOTAL; - } - match = true; - } - - else if (strcmp(arg[argIdx],"now")==0) { - argIdx++; - double dt = 1.0; - if (argIdx < narg) { - dt = atof(arg[argIdx++]); - } - update_time(dt); - update_step(); - outputNow_ = true; - this->output(); - outputNow_ = false; - match = true; - } - else - if (strcmp(arg[argIdx],"index")==0) { - argIdx++; - if (strcmp(arg[argIdx],"step")==0) { outputTime_ = false; } - else { outputTime_ = true; } - match = true; - } - else { - outputPrefix_ = arg[argIdx++]; - outputFrequency_ = atoi(arg[argIdx++]); - bool ensight_output = false, full_text_output = false; - bool text_output = false, vect_comp = false, tensor_comp = false; - int rank = lammpsInterface_->comm_rank(); - for (int i = argIdx; i0) { - set otypes; - if (full_text_output || text_output) { - lammpsInterface_->print_msg_once("Warning : text output can create _LARGE_ files"); - } - if (full_text_output) otypes.insert(FULL_GNUPLOT); - if (text_output) otypes.insert(GNUPLOT); - if (ensight_output) otypes.insert(ENSIGHT); - if (ntracked() > 0) { - string fstem = field_to_string(SPECIES_CONCENTRATION); - string istem = field_to_intrinsic_name(SPECIES_CONCENTRATION); - vector tnames = tracked_names(); - vector fnames; - vector inames; - for (unsigned int i = 0; i < tnames.size(); i++) { - fnames.push_back(fstem+tnames[i]); - inames.push_back(istem+tnames[i]); - } - feEngine_->add_field_names(fstem,fnames); - feEngine_->add_field_names(istem,inames); - } - feEngine_->initialize_output(rank,outputPrefix_,otypes); - if (vect_comp) - feEngine_->output_manager() - ->set_option(OUTPUT_VECTOR_COMPONENTS,true); - if (tensor_comp) - feEngine_->output_manager() - ->set_option(OUTPUT_TENSOR_COMPONENTS,true); - } - match = true; - } - } - else if (strcmp(arg[argIdx],"write")==0) { - argIdx++; - FieldName thisField; - int thisIndex; - parse_field(arg,argIdx,thisField,thisIndex); - string nsetName(arg[argIdx++]); - string filename(arg[argIdx++]); - stringstream f; - set nodeSet = (feEngine_->fe_mesh())->nodeset(nsetName); - set::const_iterator iset; - const DENS_MAT & field =(fields_.find(thisField)->second).quantity(); - for (iset = nodeSet.begin(); iset != nodeSet.end(); iset++) { - int inode = *iset; - double v = field(inode,thisIndex); - f << inode << " " << std::setprecision(17) << v << "\n"; - } - LammpsInterface::instance()->write_file(filename,f.str()); - match = true; - } - // add a species for tracking - /*! \page man_add_species fix_modify AtC add_species - \section syntax - fix_modify_AtC add_species \n - - = tag for tracking a species \n - - group|type = LAMMPS defined group or type of atoms \n - - = name of group or type number \n - \section examples - fix_modify AtC add_species gold type 1 \n - group GOLDGROUP type 1 \n - fix_modify AtC add_species gold group GOLDGROUP - \section description - Associates a tag with all atoms of a specified type or within a specified group. \n - \section restrictions - \section related - \section default - No defaults for this command. - */ - else if (strcmp(arg[argIdx],"add_species")==0) { - argIdx++; - string speciesTag = arg[argIdx]; - string tag = arg[argIdx]; - argIdx++; - if (strcmp(arg[argIdx],"group")==0) { - if (narg-argIdx == 2) { - string name = arg[++argIdx]; - int id = lammpsInterface_->group_bit(name); - groupList_.push_back(id); - groupNames_.push_back(tag); - } - else { - while (++argIdx < narg) { - string name = arg[argIdx]; - int id = lammpsInterface_->group_bit(name); - string tag = speciesTag+"-"+name; - groupList_.push_back(id); - groupNames_.push_back(tag); - } - } - } - else if (strcmp(arg[argIdx],"type")==0) { - if (narg-argIdx == 2) { - int id = atoi(arg[++argIdx]); - typeList_.push_back(id); - typeNames_.push_back(tag); - } - else { - while (++argIdx < narg) { - int id = atoi(arg[argIdx]); - string tag = speciesTag+"_"+to_string(id); - typeList_.push_back(id); - typeNames_.push_back(tag); - } - } - } - else { - throw ATC_Error("ATC_Method: add_species only handles groups or types"); } - match = true; - } - - // remove species from tracking - - /*! \page man_remove_species fix_modify AtC remove_species - \section syntax - fix_modify_AtC delete_species \n - - - = tag for tracking a species \n - \section examples - fix_modify AtC remove_species gold \n - \section description - Removes tag designated for tracking a specified species. \n - \section restrictions - \section related - \section default - No defaults for this command. - */ - else if (strcmp(arg[argIdx],"delete_species")==0) { - argIdx++; - string tag = arg[argIdx++]; - if (strcmp(arg[argIdx],"group")==0) { - for (unsigned int j = 0; j < groupList_.size(); j++) { - if (tag == groupNames_[j]) { - groupList_.erase(groupList_.begin()+j); - groupNames_.erase(groupNames_.begin()+j); - break; - } - } - } - else if (strcmp(arg[argIdx],"type")==0) { - for (unsigned int j = 0; j < typeList_.size(); j++) { - if (tag == typeNames_[j]) { - typeList_.erase(typeList_.begin()+j); - typeNames_.erase(typeNames_.begin()+j); - break; - } - } - } - else { - throw ATC_Error("ATC_Method: delete_species only handles groups or types"); } - match = true; - - } - - // add a molecule for tracking - /*! \page man_add_molecule fix_modify AtC add_molecule - \section syntax - fix_modify_AtC add_molecule \n - - - small|large = can be small if molecule size < cutoff radius, must be large otherwise \n - - = tag for tracking a species \n - - = name of group that tracking will be applied to \n - \section examples - group WATERGROUP type 1 2 \n - fix_modify AtC add_molecule small water WATERGROUP \n - \section description - Associates a tag with all molecules corresponding to a specified group. \n - \section restrictions - \section related - \section default - No defaults for this command. - */ - else if (strcmp(arg[argIdx],"add_molecule")==0) { - argIdx++; - MolSize size; - if (strcmp(arg[argIdx],"small")==0) { - size = MOL_SMALL; - //needXrefProcessorGhosts_ = true; - needProcGhost_ = true; - } - else - throw ATC_Error("ATC_CouplingMass: Bad molecule size in add_molecule"); - argIdx++; - string moleculeTag = arg[argIdx]; - - argIdx++; - int groupBit = lammpsInterface_->group_bit(arg[argIdx]); - moleculeIds_[moleculeTag] = pair(size,groupBit); - match = true; - } - - // remove molecule from tracking - /*! \page man_remove_molecule fix_modify AtC remove_molecule - \section syntax - fix_modify_AtC remove_molecule \n - - - = tag for tracking a molecule type \n - \section examples - fix_modify AtC remove_molecule water \n - \section description - Removes tag designated for tracking a specified set of molecules. \n - \section restrictions - \section related - \section default - No defaults for this command. - */ - else if (strcmp(arg[argIdx],"remove_molecule")==0) { - argIdx++; - string moleculeTag = arg[argIdx]; - moleculeIds_.erase(moleculeTag); - - taggedDensMan_.erase(moleculeTag); - } - - /*! \page man_boundary fix_modify AtC boundary - \section syntax - fix_modify AtC boundary type - - = type id for atoms that represent a fictitious - boundary internal to the FE mesh - \section examples - fix_modify AtC boundary type ghost_atoms - \section description - Command to define the atoms that represent the fictitious - boundary internal to the FE mesh. For fully overlapped MD/FE - domains with periodic boundary conditions no boundary atoms should - be defined. - \section restrictions - \section default - none - */ - else if (strcmp(arg[argIdx],"boundary")==0) { - argIdx++; - groupTagGhost_ = arg[argIdx++]; - match = true; - } - - /*! \page man_internal_atom_integrate fix_modify AtC internal_atom_integrate - \section syntax - fix_modify AtC internal_atom_integrate - fix_modify AtC internal_atom_integrate on - \section description - Has AtC perform time integration for the atoms in the group on which it operates. This does not include boundary atoms. - \section restrictions - AtC must be created before any fixes doing time integration. It must be on for coupling methods which impose constraints on velocities during the first verlet step, e.g. control momentum glc_velocity. - \section default - on for coupling methods, off for post-processors - off - */ - else if (strcmp(arg[argIdx],"internal_atom_integrate")==0) { - argIdx++; - if (strcmp(arg[argIdx],"off")==0) { - integrateInternalAtoms_ = false; - match = true; - } - else { - integrateInternalAtoms_ = true; - match = true; - } - } - - /*! \page man_internal_element_set fix_modify AtC internal_element_set - \section syntax - fix_modify AtC internal_element_set - - = name of element set defining internal region, or off - \section examples - fix_modify AtC internal_element_set myElementSet - fix_modify AtC internal_element_set off - \section description - Enables AtC to base the region for internal atoms to be an element set. - If no ghost atoms are used, all the AtC atoms must be constrained to remain - in this element set by the user, e.g., with walls. If boundary atoms are - used in conjunction with Eulerian atom maps - AtC will partition all atoms of a boundary or internal type to be of type internal - if they are in the internal region or to be of type boundary otherwise. - \section restrictions - If boundary atoms are used in conjunction with Eulerian atom maps, the Eulerian - reset frequency must be an integer multiple of the Lammps reneighbor frequency - \section related - see \ref atom_element_map_type and \ref boundary - \section default - off - */ - else if (strcmp(arg[argIdx],"internal_element_set")==0) { - argIdx++; - if (strcmp(arg[argIdx],"off")==0) { - internalElementSet_ = ""; - match = true; - } - else { - internalElementSet_ = string(arg[argIdx]); - const set & elementSet((feEngine_->fe_mesh())->elementset(internalElementSet_)); // check it exists and is not trivial - if (elementSet.size()==0) throw ATC_Error("internal_element_set - element set " + internalElementSet_ + " has no elements"); - match = true; - } - } - - /*! \page man_atom_weight fix_modify AtC atom_weight - \section syntax - fix_modify AtC atom_weight - - = \n - value: atoms in specified group assigned constant value given \n - lattice: volume per atom for specified lattice type (e.g. fcc) and parameter \n - element: element volume divided among atoms within element \n - region: volume per atom determined based on the atom count in the MD regions and their volumes. Note: meaningful only if atoms completely fill all the regions. \n - group: volume per atom determined based on the atom count in a group and its volume\n - read_in: list of values for atoms are read-in from specified file \n - \section examples - fix_modify atc atom_weight constant myatoms 11.8 \n - fix_modify atc atom_weight lattice \n - fix_modify atc atom_weight read-in atm_wt_file.txt \n - \section description - Command for assigning the value of atomic weights used for atomic integration in - atom-continuum coupled simulations. - \section restrictions - Use of lattice option requires a lattice type and parameter is already specified. - \section related - \section default - lattice - */ - else if (strcmp(arg[argIdx],"atom_weight")==0) { - argIdx++; - if (strcmp(arg[argIdx],"constant")==0) { - argIdx++; - atomWeightType_ = USER; - int groupbit = -1; - if (strcmp(arg[argIdx],"all")==0) { - } - else { - groupbit = lammpsInterface_->group_bit(arg[argIdx]); - } - argIdx++; - double value = atof(arg[argIdx]); - Valpha_[groupbit] = value; - match = true; - } - else if (strcmp(arg[argIdx],"lattice")==0) { - atomWeightType_ = LATTICE; - match = true; - } - else if (strcmp(arg[argIdx],"element")==0) { - atomWeightType_ = ELEMENT; - match = true; - } - else if (strcmp(arg[argIdx],"region")==0) { - atomWeightType_ = REGION; - match = true; - } - else if (strcmp(arg[argIdx],"group")==0) { - atomWeightType_ = GROUP; - match = true; - } - else if (strcmp(arg[argIdx],"multiscale")==0) { - atomWeightType_ = MULTISCALE; - match = true; - } - else if (strcmp(arg[argIdx],"node")==0) { - atomWeightType_ = NODE; - match = true; - } - else if (strcmp(arg[argIdx],"node_element")==0) { - atomWeightType_ = NODE_ELEMENT; - match = true; - } - else if (strcmp(arg[argIdx],"read_in")==0) { - atomWeightType_ = READ_IN; - argIdx++; - atomicWeightsFile_ = arg[argIdx]; - match = true; - } - if (match) { - needReset_ = true; - } - } - - /*! \page man_decomposition fix_modify AtC decomposition - \section syntax - fix_modify AtC decomposition - - = \n - replicated_memory: nodal information replicated on each processor \n - distributed_memory: only owned nodal information on processor \n - \section examples - fix_modify atc decomposition distributed_memory \n - \section description - Command for assigning the distribution of work and memory for parallel runs. - \section restrictions - replicated_memory is appropriate for simulations were the number of nodes << number of atoms - \section related - \section default - replicated_memory - */ - else if (strcmp(arg[argIdx],"decomposition")==0) { - argIdx++; - if (strcmp(arg[argIdx],"replicated_memory")==0) { - domainDecomposition_ = REPLICATED_MEMORY; - match = true; - } - else if (strcmp(arg[argIdx],"distributed_memory")==0) { - domainDecomposition_ = DISTRIBUTED_MEMORY; - match = true; - } - } - - /*! \page man_write_atom_weights fix_modify AtC write_atom_weights - \section syntax - fix_modify AtC write_atom_weights - - = name of file that atomic weights are written to \n - - = how often writes will occur \n - \section examples - fix_modify atc write_atom_weights atm_wt_file.txt 10 \n - \section description - Command for writing the values of atomic weights to a specified file. - \section restrictions - \section related - \section default - */ - else if (strcmp(arg[argIdx],"write_atom_weights")==0) { - argIdx++; - atomicWeightsFile_ = arg[argIdx]; - argIdx++; - atomicWeightsWriteFrequency_ = atoi(arg[argIdx]); - atomicWeightsWriteFlag_ = true; - match = true; - } - - - /*! \page man_reset_time fix_modify AtC reset_time - \section syntax - fix_modify AtC reset_time - \section examples - fix_modify atc reset_time 0.0 \n - \section description - Resets the simulation time counter. - \section restrictions - \section related - \section default - */ - else if (strcmp(arg[argIdx],"reset_time")==0) { - argIdx++; - set_time(); - if (narg > argIdx) { - double time = atof(arg[argIdx]); - set_time(time); - } - match = true; - } - - /*! \page man_reset_time fix_modify AtC kernel_bandwidth - \section syntax - fix_modify AtC kernel_bandwidth - \section examples - fix_modify atc kernel_bandwidth 8 \n - \section description - Sets a maximum parallel bandwidth for the kernel functions during parallel communication. If the command is not issued, the default will be to assume the bandwidth of the kernel matrix corresponds to the number of sampling locations. - \section restrictions - Only is used if kernel functions are being used. - \section related - \section default - Number of sample locations. - */ - else if (strcmp(arg[argIdx],"kernel_bandwidth")==0) { - argIdx++; - accumulantBandwidth_ = atoi(arg[argIdx]); - match = true; - } - - /*! \page man_reset_atomic_reference_positions fix_modify AtC reset_atomic_reference_positions - \section syntax - fix_modify AtC reset_atomic_reference_positions - \section examples - fix_modify atc reset_atomic_reference_positions - \section description - Resets the atomic positions ATC uses to perform point to field operations. - In can be used to use perfect lattice sites in ATC but a thermalized or - deformed lattice in LAMMPS. - \section restrictions - \section related - \section default - Default is off - */ - else if (strcmp(arg[argIdx],"reset_atomic_reference_positions")==0) { - argIdx++; - xRefFile_ = arg[argIdx]; - readXref_ = true; - match = true; - } - - /*! \page man_set fix_modify AtC set - \section syntax - fix_modify AtC set reference_potential_energy - - value (double) : optional user specified zero point for PE in native LAMMPS energy units \n - - filename (string) : optional user specified string for file of nodal PE values to be read-in - \section examples - fix_modify AtC set reference_potential_energy \n - fix_modify AtC set reference_potential_energy -0.05 \n - fix_modify AtC set reference_potential_energy myPEvalues \n - \section description - Used to set various quantities for the post-processing algorithms. - It sets the zero point for the potential energy density using - the value provided for all nodes, or from the current - configuration of the lattice if no value is provided, or - values provided within the specified filename. - \section restrictions - Must be used with the hardy/field type of AtC fix - ( see \ref man_fix_atc ) - \section related - \section default - Defaults to lammps zero point i.e. isolated atoms - */ - else if (strcmp(arg[argIdx],"set")==0) { - argIdx++; - if (strcmp(arg[argIdx],"reference_potential_energy")==0) { - argIdx++; - setRefPE_ = true; - if (narg > argIdx) { - string a(arg[argIdx]); - if (is_dbl(a)) { - double value = atof(arg[argIdx]); - refPEvalue_ = value; - setRefPEvalue_ = true; - } - else { - nodalRefPEfile_ = arg[argIdx]; - readRefPE_ = true; - } - } - match = true; - } - } // end "set" - - - - /*! \page man_atom_element_map fix_modify AtC atom_element_map - \section syntax - fix_modify AtC atom_element_map \n - - frequency (int) : frequency of updating atom-to-continuum maps based on the - current configuration - only for eulerian - \section examples - fix_modify atc atom_element_map eulerian 100 - \section description - Changes frame of reference from eulerian to lagrangian and sets the - frequency for which the map from atoms to elements is reformed and - all the attendant data is recalculated. - \section restrictions - Cannot change map type after initialization. - \section related - \section default - lagrangian - */ - else if (strcmp(arg[argIdx],"atom_element_map")==0) { - argIdx++; - if (strcmp(arg[argIdx],"eulerian")==0) { - atomToElementMapType_ = EULERIAN; - argIdx++; - atomToElementMapFrequency_ = atoi(arg[argIdx]); - } - else { - atomToElementMapType_ = LAGRANGIAN; - atomToElementMapFrequency_ = 0; - } - match = true; - needReset_ = true; - } - - /*! \page man_read_restart fix_modify AtC read_restart - \section syntax - fix_modify AtC read_restart [file_name] \n - \section examples - fix_modify AtC read_restart ATC_state \n - \section description - Reads the current state of the fields from a named text-based restart - file. - \section restrictions - The restart file only contains fields and their time derivatives. - The reference positions of the atoms and the commands that initialize - the fix are not saved e.g. an identical mesh containing the same atoms - will have to be recreated. - \section related - see write_restart \ref man_write_restart - \section default - none - */ - else if (strcmp(arg[argIdx],"read_restart")==0) { - argIdx++; - restartFileName_ = arg[argIdx]; - useRestart_ = true; - match = true; - } - - /*! \page man_write_restart fix_modify AtC write_restart - \section syntax - fix_modify AtC write_restart [file_name] \n - \section examples - fix_modify AtC write_restart restart.mydata \n - \section description - Dumps the current state of the fields to a named text-based restart file. - This done when the command is invoked and not repeated, unlike the - similar lammps command. - \section restrictions - The restart file only contains fields and their time derivatives. - The reference positions of the atoms and the commands that initialize - the fix are not saved e.g. an identical mesh containing the same atoms - will have to be recreated. - \section related - see read_restart \ref man_read_restart - \section default - none - */ - else if (strcmp(arg[argIdx],"write_restart")==0) { - argIdx++; - string restartFileName(arg[argIdx]); - RESTART_LIST data; - write_restart_data(restartFileName,data); - match = true; - } - - } // end else - - return match; // return to FixATC - - } - - //-------------------------------------------------- - // helper function for parser - // handles : "displacement x" and "temperature" by indexing argIdx - // for fluxes : only normal fluxes can be prescribed - //-------------------------------------------------- - void ATC_Method::parse_field(/*const*/ char ** args, int & argIdx, - FieldName & thisField) - { - string thisName = args[argIdx++]; - thisField = string_to_field(thisName); - map::const_iterator iter = fieldSizes_.find(thisField); - if (iter == fieldSizes_.end()) { - throw ATC_Error("Bad field name: "+thisName); - } - } - - //-------------------------------------------------- - // helper function for parser - // handles : "displacement x" and "temperature" by indexing argIdx - // for fluxes : only normal fluxes can be prescribed - //-------------------------------------------------- - void ATC_Method::parse_field(/*const*/ char ** args, int & argIdx, - FieldName & thisField, int & thisIndex) - { - string thisName = args[argIdx++]; - if (args[argIdx] == nullptr) { - throw ATC_Error("Need to give field '"+thisName+"' more args"); - } - thisField = string_to_field(thisName); - map::const_iterator iter = fieldSizes_.find(thisField); - if (iter == fieldSizes_.end()) { - throw ATC_Error("Bad field name: "+thisName); - } - string thisDim = args[argIdx]; - thisIndex = 0; - if (string_to_index(thisDim,thisIndex)) { - if ( !( thisIndex < fieldSizes_[thisField]) ) { - throw ATC_Error("Bad field dimension "+thisDim); - } - argIdx++; - } - } - - //------------------------------------------------------------------- - // this sets the peratom output - - void ATC_Method::update_peratom_output() - { - perAtomArray_ = perAtomOutput_; - // copy values - for (int i = 0; i < lammpsInterface_->nlocal(); i++) { - for (int j = 0; j < nsd_; j++) { - perAtomOutput_[i][j] = xref_[i][j]; - } - for (int j = nsd_; j < sizePerAtomCols_; j++) { - perAtomOutput_[i][j] = 0; - } - } - int indx = nsd_; - if (atomVolume_->nRows() > 0) { // kernel Hardy does not compute these - const DIAG_MAT & myAtomicWeights(atomVolume_->quantity()); - for (int i = 0; i < nLocal_; i++) { - double wg = myAtomicWeights(i,i); - if (wg > 0) { - int ii = internalToAtom_(i); - perAtomOutput_[ii][indx] = 1./wg; - } - } - } - } - - void ATC_Method::adjust_xref_pbc() - { - - int nlocal = lammpsInterface_->nlocal(); - int xperiodic = lammpsInterface_->xperiodic(); - int yperiodic = lammpsInterface_->yperiodic(); - int zperiodic = lammpsInterface_->zperiodic(); - double **x = lammpsInterface_->xatom(); - double boxxlo,boxxhi; - double boxylo,boxyhi; - double boxzlo,boxzhi; - - lammpsInterface_->box_bounds(boxxlo,boxxhi, - boxylo,boxyhi, - boxzlo,boxzhi); -// bool changed = false; - for (int i = 0; i < nlocal; i++) { - if (xperiodic) { - if (x[i][0] < boxxlo) { - xref_[i][0] += Xprd_; -// changed = true; - } - if (x[i][0] >= boxxhi) { - xref_[i][0] -= Xprd_; -// changed = true; - } - } - - if (yperiodic) { - if (x[i][1] < boxylo) { - xref_[i][1] += Yprd_; -// changed = true; - } - if (x[i][1] >= boxyhi) { - xref_[i][1] -= Yprd_; -// changed = true; - } - } - - if (zperiodic) { - if (x[i][2] < boxzlo) { - xref_[i][2] += Zprd_; -// changed = true; - } - if (x[i][2] >= boxzhi) { - xref_[i][2] -= Zprd_; -// changed = true; - } - } - } - - // propagate reset if needed - if (atomToElementMapType_ == LAGRANGIAN) { - if (atomCoarseGrainingPositions_) { - atomCoarseGrainingPositions_->force_reset(); - } - } - else if (atomReferencePositions_) { - atomReferencePositions_->force_reset(); - } - - } - //------------------------------------------------------------------- - void ATC_Method::initialize() - { - feEngine_->partition_mesh(); - // initialized_ is set to true by derived class initialize() - // localStep_ is a counter within a run or minimize - localStep_ = 0; - // STEP 1) get basic information data from Lammps/fix - // 1a) group ids for all internal atoms - groupbit_ = lammpsInterface_->group_bit(groupTag_); - - // 1b) group ids for ghost atoms - groupbitGhost_ = 0; - if (!groupTagGhost_.empty()) { - groupbitGhost_ = lammpsInterface_->group_bit(groupTagGhost_); - } - - // 1c) periodicity and box bounds/lengths - if (!initialized_) { - - lammpsInterface_->box_periodicity(periodicity[0], - periodicity[1], - periodicity[2]); - lammpsInterface_->box_bounds(box_bounds[0][0],box_bounds[1][0], - box_bounds[0][1],box_bounds[1][1], - box_bounds[0][2],box_bounds[1][2]); - for (int k = 0; k < nsd_; k++) { - box_length[k] = box_bounds[1][k] - box_bounds[0][k]; - } - - lammpsInterface_->set_reference_box(); - - // get periodicity data from lammps for parallel exchange to adjust for periodicity - Xprd_ = lammpsInterface_->domain_xprd(); - Yprd_ = lammpsInterface_->domain_yprd(); - Zprd_ = lammpsInterface_->domain_zprd(); -// box_length[0] = Xprd_; -// box_length[1] = Yprd_; -// box_length[2] = Zprd_; - XY_ = lammpsInterface_->domain_xy(); - XZ_ = lammpsInterface_->domain_xz(); - YZ_ = lammpsInterface_->domain_yz(); - } - - // STEP 2 computational geometry - // 2a) get basic information from continuum/FE - this->set_continuum_data(); - - // STEP 2b) set up data structures for computational geometry - if (this->reset_methods()) { - // clear memory manager - interscaleManager_.clear_temporary_data(); - atomVolume_ = nullptr; - - // reference positions and energy - if (!initialized_) { - double **x = lammpsInterface_->xatom(); - for (int i = 0; i < lammpsInterface_->nmax(); i++) { - for (int j = 0; j < nsd_; j++) { - xref_[i][j] = x[i][j]; - } - } - - // re-write non-ghosts' xref with values from a file - if (readXref_) { - bool success = read_atomic_ref_positions(xRefFile_.c_str()); - if (!success) - throw ATC_Error("Error reading atomic reference positions"); - readXref_ = false; - } - - // ensure initial configuration is consistent with element set - - if (internalElementSet_.size() && groupbitGhost_) { - int *mask = lammpsInterface_->atom_mask(); - int nlocal = lammpsInterface_->nlocal(); - const FE_Mesh * feMesh = feEngine_->fe_mesh(); - const set & elementSet(feMesh->elementset(internalElementSet_)); - int element; - DENS_VEC coords(nsd_); - for (int i = 0; i < nlocal; ++i) { - if (mask[i] & groupbit_ || mask[i] & groupbitGhost_) { - for (int j = 0; j < nsd_; j++) { - coords(j) = xref_[i][j]; - } - element = feMesh->map_to_element(coords); - if (elementSet.find(element) == elementSet.end()) { - mask[i] |= groupbitGhost_; - mask[i] &= ~groupbit_; - } - else { - mask[i] &= ~groupbitGhost_; - mask[i] |= groupbit_; - } - } - } - } - - // set up maps from lammps to atc indexing - reset_nlocal(); - } - - this->set_computational_geometry(); - } - - // 2c) basic data regarding atomic system, e.g. atom coordinates - if (atomToElementMapType_ == EULERIAN) { - reset_coordinates(); - } - - // STEP 3) set up variables which will be integrated in time - this->construct_time_integration_data(); - - // STEP 4) instantiate all the various specific algorithms and methods - this->construct_methods(); - - // STEP 5) construct dependency-managed data - // 5b) all other transfer operators - // needs to be done before every run in case options have changed or the atoms have been changed by the user - - if (this->reset_methods()) { - // construct all the needed data structures - this->construct_transfers(); - - // allocate all space needed for lammps arrays - interscaleManager_.grow_arrays(lammpsInterface_->nmax()); - } - // reset all computes invoked flags and lammps data - interscaleManager_.lammps_force_reset(); - - // STEP 6) initialize data - // 6b) size quantities which use pack_comm - interscaleManager_.size_comm_quantities(); - - // 6c) set coarse-graining functions and atomic weights - if (!initialized_) { - // FE_Engine allocates all required memory - // assume initial atomic position is the reference position for now - - // \int_\Omega N_I dV : static if the mesh is - NodeVolumes_.reset(nNodes_,nNodes_); - invNodeVolumes_.reset(nNodes_,nNodes_); - feEngine_->compute_lumped_mass_matrix(NodeVolumes_); - invNodeVolumes_.set_quantity() = NodeVolumes_.inv(); - } - atomVolume_->set_reset(); - - // 6d) reference values - this->set_reference_potential_energy(); - - // 6e) atomic output for 0th step - update_peratom_output(); - - massMatInv_.reset(nNodes_,nNodes_); - feEngine_->compute_lumped_mass_matrix(massMatInv_); - for (int i = 0; i < nNodes_; ++i) { - massMatInv_(i,i) = 1./massMatInv_(i,i); - } - - // clear need for resets - needReset_ = false; - - } - //------------------------------------------------------------------- - void ATC_Method::set_continuum_data() - { - // initialize finite element engine and get basic properties - if (!initialized_) { - feEngine_->initialize(); - if (nsd_!=feEngine_->nsd()) { - throw ATC_Error("Spatial dimensions inconsistent between LAMMPS and ATC"); - } - nNodes_ = feEngine_->num_nodes(); - } - } - - //------------------------------------------------------------------- - void ATC_Method::set_computational_geometry() - { - // set positions used for coarse-graining operators - - - - - if (!initialized_) { - if (atomToElementMapType_ == EULERIAN) { - FundamentalAtomQuantity * atomPositionsAll = interscaleManager_.fundamental_atom_quantity(LammpsInterface::ATOM_POSITION,ALL); - ClonedAtomQuantity * myAtomPositions = - new ClonedAtomQuantity(this,atomPositionsAll,INTERNAL); - atomCoarseGrainingPositions_ = myAtomPositions; - interscaleManager_.add_per_atom_quantity(myAtomPositions, - "AtomicCoarseGrainingPositions"); - - if (trackDisplacement_) { - XrefWrapper * myAtomReferencePositions = new XrefWrapper(this); - atomReferencePositions_ = myAtomReferencePositions; - interscaleManager_.add_per_atom_quantity(myAtomReferencePositions, - "AtomicReferencePositions"); - atomReferencePositions_->set_memory_type(PERSISTENT); - } - - if (groupbitGhost_) { - myAtomPositions = new ClonedAtomQuantity(this,atomPositionsAll,GHOST); - atomGhostCoarseGrainingPositions_ = myAtomPositions; - interscaleManager_.add_per_atom_quantity(myAtomPositions, - "AtomicGhostCoarseGrainingPositions"); - } - if(needProcGhost_){ - FundamentalAtomQuantity * atomPositionsAll = interscaleManager_.fundamental_atom_quantity(LammpsInterface::ATOM_POSITION,PROC_GHOST); - ClonedAtomQuantity * myAtomPositions = - new ClonedAtomQuantity(this,atomPositionsAll,PROC_GHOST); - atomProcGhostCoarseGrainingPositions_ = myAtomPositions; - interscaleManager_.add_per_atom_quantity(myAtomPositions, - "AtomicProcGhostCoarseGrainingPositions"); - } - } - else { - XrefWrapper * myAtomPositions = new XrefWrapper(this); - atomCoarseGrainingPositions_ = myAtomPositions; - interscaleManager_.add_per_atom_quantity(myAtomPositions, - "AtomicCoarseGrainingPositions"); - atomReferencePositions_ = atomCoarseGrainingPositions_; - - if (groupbitGhost_) { - myAtomPositions = new XrefWrapper(this,GHOST); - atomGhostCoarseGrainingPositions_ = myAtomPositions; - interscaleManager_.add_per_atom_quantity(myAtomPositions, - "AtomicGhostCoarseGrainingPositions"); - } - if (needProcGhost_) { - XrefWrapper * myAtomPositions = new XrefWrapper(this); - atomProcGhostCoarseGrainingPositions_ = myAtomPositions; - interscaleManager_.add_per_atom_quantity(myAtomPositions, - "AtomicProcGhostCoarseGrainingPositions"); - } - } - atomCoarseGrainingPositions_->set_memory_type(PERSISTENT); - if (atomGhostCoarseGrainingPositions_) atomGhostCoarseGrainingPositions_->set_memory_type(PERSISTENT); - if (atomProcGhostCoarseGrainingPositions_) atomProcGhostCoarseGrainingPositions_->set_memory_type(PERSISTENT); - } - - // Add in atom to element map if using shape functions - if (needsAtomToElementMap_) { - atomElement_ = new AtomToElementMap(this); - interscaleManager_.add_per_atom_int_quantity(atomElement_,"AtomElement"); - } - } - - //------------------------------------------------------------------- - void ATC_Method::construct_methods() - { - - if (this->reset_methods()) { - if (atomTimeIntegrator_) delete atomTimeIntegrator_; - if (integrateInternalAtoms_) { - atomTimeIntegrator_ = new AtomTimeIntegratorType(this,INTERNAL); - } - else { - atomTimeIntegrator_ = new AtomTimeIntegrator(); - } - - // set up integration schemes for ghosts - ghostManager_.construct_methods(); - } - } - - //------------------------------------------------------------------- - void ATC_Method::construct_transfers() - { - this->construct_interpolant(); - - this->construct_molecule_transfers(); - - atomTimeIntegrator_->construct_transfers(); - ghostManager_.construct_transfers(); - - - - } - //------------------------------------------------------------------- - PerAtomDiagonalMatrix * ATC_Method::create_atom_volume() - { - if (atomVolume_) { - return atomVolume_; - } - else { - // set variables to compute atomic weights - DENS_MAN * nodalVolume(nullptr); - switch (atomWeightType_) { - case USER: - atomVolume_ = new AtomVolumeUser(this,Valpha_); - break; - case LATTICE: - atomVolume_ = new AtomVolumeLattice(this); - break; - case ELEMENT: - atomVolume_ = new AtomVolumeElement(this); - break; - case REGION: - atomVolume_ = new AtomVolumeRegion(this); - break; - case GROUP: - atomVolume_ = new AtomVolumeGroup(this,Valpha_); - break; - case MULTISCALE: - if (!shpFcn_) { - throw ATC_Error("ATC_Method::create_atom_volume - Multiscale algorithm requires an interpolant"); - } - nodalVolume = new NodalAtomVolume(this,shpFcn_); - interscaleManager_.add_dense_matrix(nodalVolume,"NodalAtomVolume"); - atomVolume_ = new FtaShapeFunctionProlongationDiagonalMatrix(this,nodalVolume,shpFcn_); - break; - case NODE: - if (!shpFcn_) { - throw ATC_Error("ATC_Method::create_atom_volume - Node algorithm requires an interpolant"); - } - nodalVolume = new NodalVolume(this,shpFcn_); - interscaleManager_.add_dense_matrix(nodalVolume,"NodalVolume"); - atomVolume_ = new FtaShapeFunctionProlongationDiagonalMatrix(this,nodalVolume,shpFcn_); - break; - case NODE_ELEMENT: - if (!shpFcn_) { - throw ATC_Error("ATC_Method::create_atom_volume - Node-Element algorithm requires an interpolant"); - } - nodalVolume = new NodalAtomVolumeElement(this,shpFcn_); - interscaleManager_.add_dense_matrix(nodalVolume,"NodalAtomVolumeElement"); - atomVolume_ = new FtaShapeFunctionProlongationDiagonalMatrix(this,nodalVolume,shpFcn_); - break; - case READ_IN: - atomVolume_ = new AtomVolumeFile(this,atomicWeightsFile_); - break; - } - if (atomVolume_) { - interscaleManager_.add_per_atom_diagonal_matrix(atomVolume_,"AtomVolume"); - } - else { - throw ATC_Error("ATC_Method::create_atom_volume - bad option for atom volume algorithm"); - } - - return atomVolume_; - } - } - //-------------------------------------------------------- - void ATC_Method::init_integrate() - { - atomTimeIntegrator_->init_integrate_velocity(dt()); - ghostManager_.init_integrate_velocity(dt()); - // account for other fixes doing time integration - interscaleManager_.fundamental_force_reset(LammpsInterface::ATOM_VELOCITY); - - atomTimeIntegrator_->init_integrate_position(dt()); - ghostManager_.init_integrate_position(dt()); - // account for other fixes doing time integration - interscaleManager_.fundamental_force_reset(LammpsInterface::ATOM_POSITION); - } - //------------------------------------------------------------------- - void ATC_Method::post_init_integrate() - { - ghostManager_.post_init_integrate(); - } - //------------------------------------------------------------------- - void ATC_Method::pre_exchange() - { - adjust_xref_pbc(); - // call interscale manager to sync atc per-atom data with lammps array ahead of parallel communication - interscaleManager_.prepare_exchange(); - - // change types based on moving from internal region to ghost region - if ((atomToElementMapType_ == EULERIAN) && (step() % atomToElementMapFrequency_ == 0)) { - ghostManager_.pre_exchange(); - } - } - //------------------------------------------------------------------- - void ATC_Method::setup_pre_exchange() - { - adjust_xref_pbc(); - // call interscale manager to sync atc per-atom data with lammps array ahead of parallel communication - interscaleManager_.prepare_exchange(); - } - //------------------------------------------------------------------- - void ATC_Method::pre_neighbor() - { - // reset quantities arising from atom exchange - reset_nlocal(); - - interscaleManager_.post_exchange(); - - // forward_comm should go here - } - //------------------------------------------------------------------- - void ATC_Method::min_post_force() - { - post_force(); - } - //------------------------------------------------------------------- - void ATC_Method::post_force() - { - // this resets allow for the possibility of other fixes modifying positions and velocities, e.g. walls, but reduces efficiency - interscaleManager_.lammps_force_reset(); - } - //-------------------------------------------------------- - void ATC_Method::final_integrate() - { - atomTimeIntegrator_->final_integrate(dt()); - ghostManager_.final_integrate(dt()); - // account for other fixes doing time integration - interscaleManager_.fundamental_force_reset(LammpsInterface::ATOM_VELOCITY); - } - //------------------------------------------------------------------- - void ATC_Method::post_final_integrate() - { - if (atomicWeightsWriteFlag_ && (step() % atomicWeightsWriteFrequency_ == 0)) { - write_atomic_weights(atomicWeightsFile_,atomVolume_->quantity()); - } - } - //------------------------------------------------------------------- - void ATC_Method::end_of_step() - { - localStep_ += 1; - } - //-------------------------------------------------------------- - void ATC_Method::finish() - { - // FE Engine - if (feEngine_) feEngine_->finish(); - feEngine_->departition_mesh(); - } - - //-------------------------------------------------------------- - /** method to add new fields to the included list */ - //-------------------------------------------------------------- - void ATC_Method::add_fields(map & newFieldSizes) - { - map::const_iterator field; - for (field = newFieldSizes.begin(); field!=newFieldSizes.end(); field++) { - FieldName thisField = field->first; - int thisSize = field->second; - if (fieldSizes_.find(thisField)==fieldSizes_.end()) { - fieldSizes_[thisField] = thisSize; - } - } - } - -//------------------------------------------------------------------- - void ATC_Method::set_reference_potential_energy() - { - if (setRefPE_) { - if (setRefPEvalue_) { - nodalRefPotentialEnergy_->set_quantity() = refPEvalue_; - setRefPEvalue_ = false; - } - else if (readRefPE_) { - if (LammpsInterface::instance()->rank_zero()) { - stringstream ss; - ss << "reading reference potential energy from " << nodalRefPEfile_; - LammpsInterface::instance()->print_msg(ss.str()); - } - (nodalRefPotentialEnergy_->set_quantity()).from_file(nodalRefPEfile_); - readRefPE_ = false; - } - else { - hasRefPE_ = false; - SPAR_MAN * referenceAccumulant = interscaleManager_.sparse_matrix("ReferenceAccumulant"); - if (referenceAccumulant) { - referenceAccumulant->set_quantity() = accumulant_->quantity(); - } - DIAG_MAN * referenceAccumulantInverseVolumes = interscaleManager_.diagonal_matrix("ReferenceAccumulantInverseVolumes"); - if (referenceAccumulantInverseVolumes) { - referenceAccumulantInverseVolumes->set_quantity() = accumulantInverseVolumes_->quantity(); - } - PAQ * atomicRefPe = interscaleManager_.per_atom_quantity("AtomicReferencePotential"); - if (!atomicRefPe) { - throw ATC_Error("ATC_Method::set_reference_potential_energy - atomic reference PE object was not created during construct_transfers"); - } - PAQ* pe = interscaleManager_.per_atom_quantity("AtomicPotentialEnergy"); - if (!pe) { - throw ATC_Error("ATC_Method::set_reference_potential_energy - atomic PE object was not created during construct_transfers"); - } - atomicRefPe->set_quantity() = pe->quantity(); - atomicRefPe->fix_quantity(); - } - setRefPE_ = false; - hasRefPE_ = true; - } - } -//------------------------------------------------------------------- - - - //================================================================= - // memory management and processor information exchange - //================================================================= - - - //----------------------------------------------------------------- - // number of doubles - //----------------------------------------------------------------- - int ATC_Method::doubles_per_atom() const - { - - int doubles = 4; - doubles += interscaleManager_.memory_usage(); - return doubles; - } - - //----------------------------------------------------------------- - // memory usage of local atom-based arrays - //----------------------------------------------------------------- - int ATC_Method::memory_usage() - { - int bytes = doubles_per_atom(); - bytes *= lammpsInterface_->nmax() * sizeof(double); - return bytes; - } - - //----------------------------------------------------------------- - // allocate local atom-based arrays - //----------------------------------------------------------------- - void ATC_Method::grow_arrays(int nmax) - { - xref_ = - lammpsInterface_->grow_2d_double_array(xref_,nmax,3,"fix_atc:xref"); - - perAtomOutput_ = - lammpsInterface_->grow_2d_double_array(perAtomOutput_,nmax,sizePerAtomCols_,"fix_atc:perAtomOutput"); - interscaleManager_.grow_arrays(nmax); - } - - //----------------------------------------------------------------- - // copy values within local atom-based arrays - //----------------------------------------------------------------- - void ATC_Method::copy_arrays(int i, int j) - { - xref_[j][0] = xref_[i][0]; - xref_[j][1] = xref_[i][1]; - xref_[j][2] = xref_[i][2]; - - for (int ii = 0 ; ii < sizePerAtomCols_ ; ii++ ) { - perAtomOutput_[j][ii] = perAtomOutput_[i][ii]; - } - interscaleManager_.copy_arrays(i,j); - } - - //----------------------------------------------------------------- - // pack values in local atom-based arrays for exchange with another proc - //----------------------------------------------------------------- - int ATC_Method::pack_exchange(int i, double *buf) - { - buf[0] = xref_[i][0]; - buf[1] = xref_[i][1]; - buf[2] = xref_[i][2]; - - int j = 4; - for (int ii = 0 ; ii < sizePerAtomCols_ ; ii++ ) { - buf[j++] = perAtomOutput_[i][ii]; - } - int interscaleSizeComm = interscaleManager_.pack_exchange(i,&buf[j]); - return sizeComm_ + interscaleSizeComm; - } - - //----------------------------------------------------------------- - // unpack values in local atom-based arrays from exchange with another proc - //----------------------------------------------------------------- - int ATC_Method::unpack_exchange(int nlocal, double *buf) - { - xref_[nlocal][0] = buf[0]; - xref_[nlocal][1] = buf[1]; - xref_[nlocal][2] = buf[2]; - - int j = 4; - for (int ii = 0 ; ii < sizePerAtomCols_ ; ii++ ) { - perAtomOutput_[nlocal][ii] = buf[j++]; - } - int interscaleSizeComm = interscaleManager_.unpack_exchange(nlocal,&buf[j]); - return sizeComm_ + interscaleSizeComm; - } - - //----------------------------------------------------------------- - // pack values in local atom-based arrays from exchange with another proc - //----------------------------------------------------------------- - int ATC_Method::pack_comm(int n, int *list, double *buf, - int pbc_flag, int *pbc) - { - int i,j,m; - double dx = 0,dy = 0,dz = 0; - - int * num_bond = lammpsInterface_->num_bond(); - int ** bond_atom = lammpsInterface_->bond_atom(); - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = xref_[j][0]; - buf[m++] = xref_[j][1]; - buf[m++] = xref_[j][2]; - - if (num_bond) { - buf[m++] = num_bond[j]; - for (int ii = 0; ii < lammpsInterface_->bond_per_atom(); ii++) { - buf[m++] = bond_atom[j][ii]; - } - } - } - } - else { - if (lammpsInterface_->domain_triclinic() == 0) { - dx = pbc[0]*Xprd_; - dy = pbc[1]*Yprd_; - dz = pbc[2]*Zprd_; - } - else { - dx = pbc[0]*Xprd_ + pbc[5]*XY_ + pbc[4]*XZ_; - dy = pbc[1]*Yprd_ + pbc[3]*YZ_; - dz = pbc[2]*Zprd_; - } - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = xref_[j][0] + dx; - buf[m++] = xref_[j][1] + dy; - buf[m++] = xref_[j][2] + dz; - - if (num_bond) { - buf[m++] = num_bond[j]; - for (int ii = 0; ii < lammpsInterface_->bond_per_atom(); ii++) { - buf[m++] = bond_atom[j][ii]; - } - } - - } - } - return m; // total amount of data sent - } - - //----------------------------------------------------------------- - // unpack values in local atom-based arrays from exchange with another proc - //----------------------------------------------------------------- - void ATC_Method::unpack_comm(int n, int first, double *buf) - { - int i,m,last; - - int * num_bond = lammpsInterface_->num_bond(); - int ** bond_atom = lammpsInterface_->bond_atom(); - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - xref_[i][0] = buf[m++]; - xref_[i][1] = buf[m++]; - xref_[i][2] = buf[m++]; - - if (num_bond) { - num_bond[i] = static_cast(buf[m++]); - for (int ii = 0; ii < lammpsInterface_->bond_per_atom(); ii++) { - bond_atom[i][ii] = static_cast(buf[m++]); - } - } - - } - } - - //----------------------------------------------------------------- - // - //----------------------------------------------------------------- - int ATC_Method::comm_forward() - { - int size = 3; - if (lammpsInterface_->num_bond()) - { size += lammpsInterface_->bond_per_atom()+1; } - return size; - } - - //----------------------------------------------------------------- - // - //----------------------------------------------------------------- - void ATC_Method::reset_nlocal() - { - nLocalTotal_ = lammpsInterface_->nlocal(); - const int * mask = lammpsInterface_->atom_mask(); - nLocal_ = 0; - nLocalGhost_ = 0; - - for (int i = 0; i < nLocalTotal_; ++i) { - if (mask[i] & groupbit_) nLocal_++; - if (mask[i] & groupbitGhost_) nLocalGhost_++; - } - - // set up internal & ghost maps - - if (nLocal_>0) { - // set map - internalToAtom_.resize(nLocal_); - int j = 0; - // construct internalToAtom map - // : internal index -> local lammps atom index - for (int i = 0; i < nLocalTotal_; ++i) { - if (mask[i] & groupbit_) internalToAtom_(j++) = i; - } -#ifdef EXTENDED_ERROR_CHECKING - stringstream ss; - ss << "Nlocal = " << nLocal_ << " but only found " << j << "atoms"; - if (j!=nLocal_) throw ATC_Error(ss.str()); -#endif - // construct reverse map - atomToInternal_.clear(); - for (int i = 0; i < nLocal_; ++i) { - atomToInternal_[internalToAtom_(i)] = i; - } - } - if (nLocalGhost_>0) { - // set map - ghostToAtom_.resize(nLocalGhost_); - int j = 0; - for (int i = 0; i < nLocalTotal_; ++i) { - if (mask[i] & groupbitGhost_) ghostToAtom_(j++) = i; - } - } - - //WIP_JAT this should not be needed at all, but a memory problem with sparse matrices requires them to be reset (possibly related to note in SparseMatrix-inl.h::_delete()) - interscaleManager_.reset_nlocal(); - - } - - //------------------------------------------------------------------- - void ATC_Method::reset_coordinates() - { - // update coarse graining positions for internal and ghost atoms - atomCoarseGrainingPositions_->unfix_quantity(); - atomCoarseGrainingPositions_->quantity(); - atomCoarseGrainingPositions_->fix_quantity(); - if (atomGhostCoarseGrainingPositions_) { - atomGhostCoarseGrainingPositions_->unfix_quantity(); - atomGhostCoarseGrainingPositions_->quantity(); - atomGhostCoarseGrainingPositions_->fix_quantity(); - } - if (atomProcGhostCoarseGrainingPositions_) { - atomProcGhostCoarseGrainingPositions_->unfix_quantity(); - atomProcGhostCoarseGrainingPositions_->quantity(); - atomProcGhostCoarseGrainingPositions_->fix_quantity(); - } - } - - //----------------------------------------------------------------- - // - //----------------------------------------------------------------- - void ATC_Method::write_atomic_weights(const string filename, const DIAG_MAT & atomicVolumeMatrix) - { - int nlocal = lammpsInterface_->nlocal(); - int nlocalmax; - LammpsInterface::instance()->int_allmax(&nlocal,&nlocalmax); - int natoms = int(lammpsInterface_->natoms()); - ofstream out; - const char* fname = &filename[0]; - - // create tag to local id map for this processor - map id2tag; - map ::const_iterator itr; - int * atom_tag = lammpsInterface_->atom_tag(); - for (int i = 0; i < nlocal; ++i) { - id2tag[i] = atom_tag[i]; - } - - int comm_rank = LammpsInterface::instance()->comm_rank(); - int nprocs; - LammpsInterface::instance()->int_allmax(&comm_rank,&nprocs); - nprocs += 1; - - if (comm_rank == 0) { - out.open(fname); - // print header lines - out << "Atomic Weights for LAMMPS/atc analysis\n"; - out << " \n"; - out << natoms << " Atoms in system\n"; - out << " \n"; - // print atomic weights from proc 0 - for(int i = 0; i < nlocal; i++) { - out << id2tag[i] << " " << atomicVolumeMatrix(i,i) << "\n"; - } - } - - if (nprocs > 1) { - int max_size,send_size; - send_size = nlocal; - LammpsInterface::instance()->int_allmax(&send_size,&max_size); - - if (comm_rank == 0) { - int *intbuf = new int[max_size]; - double *buf = new double[max_size]; - for (int iproc = 1; iproc < nprocs; iproc++) { - LammpsInterface::instance()->int_recv(intbuf,max_size,iproc); - LammpsInterface::instance()->recv(buf,max_size,iproc); - for (int i = 0; i < max_size; i++) { - out << intbuf[i] << " " << buf[i] << "\n"; - } - } - delete[] intbuf; - delete[] buf; - } else { - int *intbuf = new int[send_size]; - double *buf = new double[send_size]; - for (int i = 0; i < send_size; i++) { - intbuf[i] = id2tag[i]; - buf[i] = atomicVolumeMatrix(i,i); - } - LammpsInterface::instance()->int_send(intbuf,send_size); - LammpsInterface::instance()->send(buf,send_size); - delete[] intbuf; - delete[] buf; - } - } - - if (comm_rank == 0) { - out.close(); - } - } - - //----------------------------------------------------------------- - // - //----------------------------------------------------------------- - void ATC_Method::compute_consistent_md_mass_matrix(const SPAR_MAT & shapeFunctionMatrix, - SPAR_MAT & mdMassMatrix) const - { - - int nCols = shapeFunctionMatrix.nCols(); - DENS_MAT massMatrixLocal(nCols,nCols); - DENS_MAT denseMdMassMatrix(nCols,nCols); - if (nLocal_>0) - massMatrixLocal = shapeFunctionMatrix.transMat(shapeFunctionMatrix); - - lammpsInterface_->allsum(massMatrixLocal.ptr(), - denseMdMassMatrix.ptr(), - denseMdMassMatrix.size()); - mdMassMatrix.reset(denseMdMassMatrix,1.e-10); - } - - //================================================================= - // Interscale operators - //================================================================= - // in the spirit of the current design of ATC: atoms local, nodes global - - - - - bool ATC_Method::nodal_influence(const int groupbit, - set & nset, set & aset, double tol) - { - int nghost = nodal_influence(groupbit,nset,aset,true,tol); - int local_nghost = nghost; - lammpsInterface_->int_allsum(&local_nghost,&nghost); - if (nghost == 0) { - nodal_influence(groupbit,nset,aset,false,tol); - } - return (nghost > 0); - } - int ATC_Method::nodal_influence(const int groupbit, - set & nset, set & aset, bool ghost, double tol) - { - Array & amap = (ghost) ? ghostToAtom_ : internalToAtom_; - int natoms = (ghost) ? nLocalGhost_ : nLocal_; - DENS_MAT influence(nNodes_,1); - DENS_MAT atomInfluence(natoms,1); - const int *mask = lammpsInterface_->atom_mask(); - for (int i = 0; i < natoms; i++) { - if (mask[amap(i)] & groupbit) { - atomInfluence(i,0) = 1; - aset.insert(i); - } - } - // relies on shape functions - if (ghost) { - restrict_volumetric_quantity(atomInfluence,influence,(interscaleManager_.per_atom_sparse_matrix("InterpolantGhost"))->quantity()); - } - else { - restrict_volumetric_quantity(atomInfluence,influence); - } - - DENS_MAT localInfluence = influence; - lammpsInterface_->allsum(localInfluence.ptr(), - influence.ptr(), - influence.size()); - - for (int i = 0; i < nNodes_; i++) { - if (fabs(influence(i,0)) > tol) { nset.insert(i); } - } - return aset.size(); - } - - - //-------------------------------------------------------- - void ATC_Method::restrict_volumetric_quantity(const MATRIX & atomData, - MATRIX & nodeData, - const SPAR_MAT & shpFcn) - { - // computes nodeData = N*DeltaVAtom*atomData where N are the shape functions - DENS_MAT workNodeArray(nodeData.nRows(),nodeData.nCols()); - //DENS_MAT workNodeArray; - - - if (atomData.nRows() > 0) { // or shpFcn_??? - workNodeArray = shpFcn.transMat(atomData); - } - int count = nodeData.nRows()*nodeData.nCols(); - lammpsInterface_->allsum(workNodeArray.ptr(),nodeData.ptr(),count); - return; - } - - - //-------------------------------------------------------- - void ATC_Method::restrict_volumetric_quantity(const MATRIX & atomData, - MATRIX & nodeData) - { - restrict_volumetric_quantity(atomData,nodeData,shpFcn_->quantity()); - return; - } - - - //-------------------------------------------------------- - void ATC_Method::prolong(const MATRIX & nodeData, - MATRIX & atomData) - { - // computes the finite element interpolation at atoms atomData = N*nodeData - if (nLocal_>0) { - atomData = (shpFcn_->quantity())*nodeData; - } - return; - } - - //======================================================== - // FE functions - //======================================================== - - //-------------------------------------------------------- - void ATC_Method::output() - { -// if (lammpsInterface_->comm_rank() == 0) { - compute_nodeset_output(); - compute_faceset_output(); - compute_elementset_output(); -// } - } - //-------------------------------------------------------- - void ATC_Method::compute_nodeset_output() - { - map< pair , NodesetOperationType >::const_iterator iter; - for (iter = nsetData_.begin(); iter != nsetData_.end();iter++){ - pair id = iter->first; - string nsetName = id.first; - FieldName field = id.second; - double sum = 0.0; - const set nset = feEngine_->fe_mesh()->nodeset(nsetName); - const DENS_MAT & thisField = (fields_.find(field)->second).quantity(); - set< int >::const_iterator itr; - for (itr = nset.begin(); itr != nset.end();itr++){ - int node = *itr; - sum += thisField(node,0); - } - string name = nsetName + "_" + field_to_string(field); - if (iter->second == NODESET_AVERAGE) { - sum /= nset.size(); - name = "average_"+name; - } - feEngine_->add_global(name, sum); - } - } - //-------------------------------------------------------- - void ATC_Method::compute_faceset_output() - { - map < pair, FacesetIntegralType >::const_iterator iter; - DENS_MAT values; - for (iter = fsetData_.begin(); iter != fsetData_.end(); iter++) { - string bndyName = (iter->first).first; - string fieldName = (iter->first).second; - const set< PAIR > & faceSet = (feEngine_->fe_mesh())->faceset(bndyName); - ATOMIC_DATA::iterator data_iter = filteredData_.find(fieldName); - if (data_iter == filteredData_.end()) { - string msg = "Specified fieldName "+fieldName+ - " not found in filteredData_ while attempting surface integration"; - throw ATC_Error(msg); - } - const DENS_MAT & data = ((data_iter->second).quantity()); - string stem = bndyName + "_" + fieldName + "_"; - bool tf = false; - if (iter->second == CONTOUR_INTEGRAL) { - stem = "contour_"+stem; - tf = true; - } - feEngine_->field_surface_flux(data,faceSet,values,tf); - for (int i = 0; i < values.nRows() ; ++i ) { - string name = stem + to_string(i+1); - feEngine_->add_global(name, values(i,0)); - } - } - } - //-------------------------------------------------------- - void ATC_Method::compute_elementset_output() - { - map< pair , ElementsetOperationType >::const_iterator iter; - for (iter = esetData_.begin(); iter != esetData_.end();iter++){ - pair id = iter->first; - string esetName = id.first; - FieldName field = id.second; - const ESET eset = feEngine_->fe_mesh()->elementset(esetName); - const DENS_MAT & thisField = (fields_.find(field)->second).quantity(); - DENS_VEC total = feEngine_->integrate(thisField,eset); - string name = esetName + "_" + field_to_string(field); - if (iter->second == ELEMENTSET_AVERAGE) { - DENS_MAT ones(nNodes_,0); ones = 1; - DENS_VEC V = feEngine_->integrate(ones,eset); - total /= V[0]; - name = "average_"+name; - } - if (total.size() == 1) { - feEngine_->add_global(name, total[0]); - } - else { - for (int i = 0; i < total.size(); i++) { - feEngine_->add_global(name+to_string(i), total[i]); - } - } - } - } - - - //================================================================= - // - //================================================================= - //-------------------------------------------------------- - bool ATC_Method::read_atomic_ref_positions(const char * filename) - { - int nlocal = lammpsInterface_->nlocal(); - ifstream in; - const int lineSize = 256; - char line[lineSize]; - - // create tag to local id map for this processor - map tag2id; - map ::const_iterator itr; - int * atom_tag = lammpsInterface_->atom_tag(); - for (int i = 0; i < nlocal; ++i) { - tag2id[atom_tag[i]] = i; - } - - // get number of atoms - int natoms = 0; - int ncols = 0; - int style = LammpsInterface::CHARGE_STYLE; - if (LammpsInterface::instance()->rank_zero()) { - in.open(filename); - string msg; - string name = filename; - msg = "no "+name+" reference file found"; - if (! in.good()) throw ATC_Error(msg); - in.getline(line,lineSize); // header - in.getline(line,lineSize); // blank line - in >> natoms; - stringstream ss; - ss << "found " << natoms << " atoms in reference " << filename ; - while(in.good()) { - in.getline(line,lineSize); - string str(line); - int pos = str.find("Atoms"); - if (pos > -1) { - in.getline(line,lineSize); // blank line - break; - } - } - in.getline(line,lineSize); - std::vector tokens; - ATC_Utility::command_strings(line, tokens); - ncols = tokens.size(); - switch (ncols) { - // atomic: id type x y z - case 5: - case 8: - ss << " style:atomic"; - style = LammpsInterface::ATOMIC_STYLE; - break; - // charge: id type q x y z - // molecule : id molecule-ID type x y z - case 6: - ss << " style:charge"; - style = LammpsInterface::CHARGE_STYLE; - break; - // full : id molecule-ID type q x y z - case 7: - ss << " style:full"; - style = LammpsInterface::FULL_STYLE; - break; - default: - throw ATC_Error("cannot determine atom style, columns:"+to_string(ncols)); - break; - } - LammpsInterface::instance()->print_msg(ss.str()); - in.close(); - } - LammpsInterface::instance()->int_broadcast(&natoms); - - // read atoms and assign - if (LammpsInterface::instance()->rank_zero()) { - in.open(filename); - while(in.good()) { - in.getline(line,lineSize); - string str(line); - int pos = str.find("Atoms"); - if (pos > -1) { - in.getline(line,lineSize); // blank line - break; - } - } - } - int nread = 0,type = -1, tag = -1, count = 0, mId = -1; - double x[3]={0,0,0}, q =0; - while (nread < natoms) { - if (LammpsInterface::instance()->rank_zero()) { - in.getline(line,lineSize); - stringstream ss (line,stringstream::in | stringstream::out); - if (style == LammpsInterface::CHARGE_STYLE) - ss >> tag >> type >> q >> x[0] >> x[1] >> x[2]; - else if (style == LammpsInterface::FULL_STYLE) - ss >> tag >> mId >> type >> q >> x[0] >> x[1] >> x[2]; - else - ss >> tag >> type >> x[0] >> x[1] >> x[2]; - nread++; - } - LammpsInterface::instance()->int_broadcast(&nread); - LammpsInterface::instance()->int_broadcast(&tag); - LammpsInterface::instance()->broadcast(x,3); - itr = tag2id.find(tag); - if (itr != tag2id.end()) { - int iatom = itr->second; - xref_[iatom][0] = x[0]; - xref_[iatom][1] = x[1]; - xref_[iatom][2] = x[2]; - count++; - } - } - if (LammpsInterface::instance()->rank_zero()) { - in.close(); - stringstream ss; - ss << "read " << natoms << " reference positions"; - LammpsInterface::instance()->print_msg(ss.str()); - } - if (count != nlocal) - throw ATC_Error("reset "+to_string(count)+" atoms vs "+to_string(nlocal)); - - - return true; - } - -//-------------------------------------------------------- - void ATC_Method::remap_ghost_ref_positions() - { - - int nlocal = lammpsInterface_->nlocal(); - int nghost = lammpsInterface_->nghost(); - - double box_bounds[2][3]; - lammpsInterface_->box_bounds(box_bounds[0][0],box_bounds[1][0], - box_bounds[0][1],box_bounds[1][1], - box_bounds[0][2],box_bounds[1][2]); - double xlo = box_bounds[0][0], xhi = box_bounds[1][0]; - double ylo = box_bounds[0][1], yhi = box_bounds[1][1]; - double zlo = box_bounds[0][2], zhi = box_bounds[1][2]; - - double box_length[3]; - for (int k = 0; k < 3; k++) { - box_length[k] = box_bounds[1][k] - box_bounds[0][k]; - } - double Lx = box_length[0], Ly = box_length[1], Lz = box_length[2]; - - // create tag to local id map for this processor - map tag2id; - map ::const_iterator itr; - int * atom_tag = lammpsInterface_->atom_tag(); - for (int i = 0; i < nlocal; ++i) { - tag2id[atom_tag[i]] = i; - } - - // loop over ghosts - double ** x = lammpsInterface_->xatom(); - for (int j = nlocal; j < nlocal + nghost; j++) { - int tag = atom_tag[j]; - int i = tag2id[tag]; - //itr = tag2id.find(tag); - //if (itr != tag2id.end()) - double* xj = x[j]; - double* Xj = xref_[j]; - //double Xj[3]; - double* Xi = xref_[i]; - // the assumption is that xref_[j] has been shuffled - // so make an image of xref_[i] that is close to x[j] - if (xj[0] <= xlo) Xj[0] = Xi[0] -Lx; - if (xj[0] >= xhi) Xj[0] = Xi[0] +Lx; - if (xj[1] <= ylo) Xj[1] = Xi[1] -Ly; - if (xj[1] >= yhi) Xj[1] = Xi[1] +Ly; - if (xj[2] <= zlo) Xj[2] = Xi[2] -Lz; - if (xj[2] >= zhi) Xj[2] = Xi[2] +Lz; - } - } -}; diff --git a/lib/atc/ATC_Method.h b/lib/atc/ATC_Method.h deleted file mode 100644 index f070258e5d5..00000000000 --- a/lib/atc/ATC_Method.h +++ /dev/null @@ -1,870 +0,0 @@ -#ifndef ATC_METHOD_H -#define ATC_METHOD_H - -// ATC_Method headers -#include "ATC_TypeDefs.h" -#include "PhysicsModel.h" -#include "MatrixLibrary.h" -#include "Array.h" -#include "Array2D.h" -#include "OutputManager.h" -#include "Function.h" -#include "FE_Element.h" -#include "TimeFilter.h" -#include "LammpsInterface.h" -#include "FE_Engine.h" -#include "ExtrinsicModel.h" -#include "InterscaleOperators.h" -#include "TransferLibrary.h" -#include "GhostManager.h" - -// Other headers -#include -#include -#include -#include -#include - - - -namespace ATC { - - // forward declarations - class AtomTimeIntegrator; - - /** - * @class ATC_Method - * @brief Base class for atom-continuum coupling or transfer operators - */ - - class ATC_Method { - - public: /** methods */ - - /** constructor */ - ATC_Method(std::string groupName, double **& perAtomArray, LAMMPS_NS::Fix * thisFix); - - /** destructor */ - virtual ~ATC_Method(); - - std::string version() {return "2.0";} - - /** parser/modifier */ - virtual bool modify(int narg, char **arg); - void parse_field(/*const*/ char ** args, int &argIndex, - FieldName &thisField); - void parse_field(/*const*/ char ** args, int &argIndex, - FieldName &thisField, int &thisIndex); - - /** initialize any computes that will be needed prior to the first timestep */ - virtual void init_computes() { - lammpsInterface_->computes_addstep(lammpsInterface_->ntimestep()); - }; - - /** pre integration run */ - virtual void initialize(); - - /** Predictor phase, executed before Verlet */ - virtual void pre_init_integrate() { - feEngine_->partition_mesh(); - update_step(); - }; - - /** Predictor phase, Verlet first step for velocity and position */ - virtual void init_integrate(); - - /** Predictor phase, executed after Verlet */ - virtual void post_init_integrate(); - - /** Corrector phase, executed before Verlet */ - virtual void pre_final_integrate(){}; - - /** Corrector phase, Verlet second step for velocity */ - virtual void final_integrate(); - - /** Corrector phase, executed after Verlet*/ - virtual void post_final_integrate(); - - /** post integration run : called at end of run or simulation */ - virtual void finish(); - - /** pre/post atomic force calculation */ - virtual void pre_force(){}; - - /** pre/post atomic force calculation in minimize */ - virtual void min_pre_force(){}; - virtual void min_post_force(); - - /** called at end of step for run or minimize */ - virtual void end_of_step(); - - //--------------------------------------------------------------- - /** \name memory management and processor information exchange */ - //--------------------------------------------------------------- - /*@{*/ - /** pre_exchange is our indicator that atoms have moved across processors */ - virtual void pre_exchange(); - void setup_pre_exchange(); - virtual void pre_neighbor(); - virtual void post_force(); - int doubles_per_atom() const; - virtual int memory_usage(); - virtual void grow_arrays(int); - void copy_arrays(int, int); - int pack_exchange(int, double *); - int unpack_exchange(int, double *); - int comm_forward(void); - int pack_comm(int , int *, double *, int, int *); - void unpack_comm(int, int, double *); - /*@}*/ - - //--------------------------------------------------------------- - /** \name managers */ - //--------------------------------------------------------------- - /*@{*/ - /** access to FE engine */ - const FE_Engine * fe_engine() const {return feEngine_;}; - /** access to interscale manager */ - InterscaleManager & interscale_manager() {return interscaleManager_;}; - /** access to lammps interface */ - - LammpsInterface const * lammps_interface() const {return lammpsInterface_;}; - /** access to time filter */ - TimeFilterManager * time_filter_manager() {return &timeFilterManager_;}; - /*@}*/ - - //--------------------------------------------------------------- - /** \name access methods for output computation data */ - //--------------------------------------------------------------- - /*@{*/ - /** compute scalar for output */ - virtual double compute_scalar() {return 0.;} - /** compute vector for output */ - virtual double compute_vector(int /* n */) {return 0.;} - /** compute vector for output */ - virtual double compute_array(int /* irow */, int /* icol */) {return 0.;}; - int scalar_flag() const {return scalarFlag_;} - int vector_flag() const {return vectorFlag_;} - int size_vector() const {return sizeVector_;} - int peratom_flag() const {return sizePerAtomCols_ > 0;} - int size_peratom_cols() const {return sizePerAtomCols_;} - int peratom_freq() const {return 1;} - void set_peratom_pointer(double ** & ptr) { ptr = perAtomOutput_; } - int global_freq() const {return scalarVectorFreq_;}; - int extscalar() const {return extScalar_;}; - int extvector() const {return extVector_;}; - int * extlist() {return extList_;}; - int thermo_energy_flag() const {return thermoEnergyFlag_;}; - bool parallel_consistency() const {return parallelConsistency_;}; - - /** access to step number */ - int step() const {return stepCounter_;}; - double time() const {return simTime_;}; - double dt() const {return lammpsInterface_->dt();} - - /** time/step functions */ - bool sample_now(void) const - { - int s = step(); - bool now = ( (sampleFrequency_ > 0) && (s % sampleFrequency_ == 0)); - return now; - } - bool output_now(void) const - { - int s = step(); - - bool now = ( (outputFrequency_ > 0) && (s == 1 || s % outputFrequency_ == 0) ); - now = now || outputNow_; - return now; - } - double output_index(void) const - { - if (outputTime_) return time(); - else return step(); - } - - /** print tracked types and groups */ - int print_tracked() const - { - std::string msg = "species:\n"; - for(unsigned int i = 0; i < typeList_.size(); i++) { - msg+=" type:"+ATC_Utility::to_string(typeList_[i])+" name: "+ typeNames_[i]+"\n"; } - for(unsigned int i = 0; i < groupList_.size(); i++) { - msg+=" group (bit):"+ATC_Utility::to_string(groupList_[i])+" name: "+ groupNames_[i]+"\n"; - } - ATC::LammpsInterface::instance()->print_msg_once(msg); - return typeList_.size()+groupList_.size(); - } - std::vector tracked_names() const - { - std::vector names(typeList_.size()+groupList_.size()); - int j = 0; - for(unsigned int i = 0; i < typeList_.size(); i++) { - names[j++] = typeNames_[i]; - } - for(unsigned int i = 0; i < groupList_.size(); i++) { - names[j++] = groupNames_[i]; - } - return names; - } - int tag_to_type(std::string tag) const { - for(unsigned int i = 0; i < typeList_.size(); i++) { - if (tag == typeNames_[i]) return typeList_[i]; - } - return -1; - } - int type_index(int t) const { - for(unsigned int i = 0; i < typeList_.size(); i++) { - if (t == typeList_[i]) return i; - } - return -1; - } - /*@}*/ - - //--------------------------------------------------------------- - /** \name Access methods for sizes */ - //--------------------------------------------------------------- - /*@{*/ - /** get number of unique FE nodes */ - int num_nodes() const {return nNodes_;}; - /** get number of spatial dimensions */ - int nsd() const {return nsd_;}; - /** get number of ATC internal atoms on this processor */ - int nlocal() const {return nLocal_;}; - /** get total number of LAMMPS atoms on this processor */ - int nlocal_total() const {return nLocalTotal_;}; - /** get number of ATC ghost atoms on this processor */ - int nlocal_ghost() const {return nLocalGhost_;}; - /** get the number of all LAMMPS real and parallel ghost atoms on this processor */ - int nproc_ghost() const {return nLocalTotal_ + lammpsInterface_->nghost();}; - /** match group bits */ - bool is_ghost_group(int grpbit) { return (grpbit == groupbitGhost_); } - bool is_internal_group(int grpbit) { return (grpbit == groupbit_); } - unsigned int ntracked() { return typeList_.size()+groupList_.size(); } - bool has_tracked_species() { return typeList_.size()+groupList_.size() > 0; } - /*@}*/ - - virtual void initialize_mesh_data(void){meshDataInitialized_=true;} - - //--------------------------------------------------------------- - /** \name Access methods for data used by various methods */ - //--------------------------------------------------------------- - /*@{*/ - - - - /** access to name FE fields */ - DENS_MAN &field(FieldName thisField){return fields_[thisField];}; - /** access to FE field time derivatives */ - DENS_MAT &get_dot_field(FieldName thisField){return dot_fields_[thisField].set_quantity();}; - DENS_MAN &dot_field(FieldName thisField){return dot_fields_[thisField];}; - /** access to nodal fields of atomic variables */ - DENS_MAT &get_atomic_field(FieldName thisField) - { return nodalAtomicFields_[thisField].set_quantity(); }; - DENS_MAN &nodal_atomic_field(FieldName thisField) - { return nodalAtomicFields_[thisField]; }; - /** access to all fields */ - FIELDS &fields() {return fields_;}; - /** access to all fields rates of change (roc) */ - FIELDS &fields_roc() {return dot_fields_;}; - /** add a new field */ - void add_fields(std::map & newFieldSizes); - /** access FE rate of change */ - DENS_MAT &get_field_roc(FieldName thisField) - { return dot_fields_[thisField].set_quantity(); }; - DENS_MAN &field_roc(FieldName thisField) - { return dot_fields_[thisField]; }; - /** access atomic rate of change contributions to finite element equation */ - - DENS_MAT &get_nodal_atomic_field_roc(FieldName thisField) - { return nodalAtomicFieldsRoc_[thisField].set_quantity(); }; - DENS_MAN &nodal_atomic_field_roc(FieldName thisField) - { return nodalAtomicFieldsRoc_[thisField]; }; - /** access to second time derivative (2roc) */ - - DENS_MAT &get_field_2roc(FieldName thisField) - { return ddot_fields_[thisField].set_quantity(); }; - DENS_MAN &field_2roc(FieldName thisField) - { return ddot_fields_[thisField]; }; - /** access to third time derivative (3roc) */ - DENS_MAT &get_field_3roc(FieldName thisField) - { return dddot_fields_[thisField].set_quantity(); }; - DENS_MAN &field_3roc(FieldName thisField) - { return dddot_fields_[thisField]; }; - /** group bit */ - int groupbit() {return groupbit_;}; - /** group bit for ghosts */ - int groupbit_ghost() {return groupbitGhost_;}; - /** internal atom to global map */ - const Array &internal_to_atom_map() {return internalToAtom_;}; - /** ghost atom to global map */ - const Array &ghost_to_atom_map() {return ghostToAtom_;}; - const std::map & atom_to_internal_map() {return atomToInternal_;}; - /** access to xref */ - double ** xref() {return xref_;}; - /** access to faceset names */ - const std::set &faceset(const std::string & name) const {return (feEngine_->fe_mesh())->faceset(name);}; - DENS_VEC copy_nodal_coordinates(int i) const { return feEngine_->fe_mesh()->nodal_coordinates(i); } - /** access to set of DENS_MANs accessed by tagging */ - - DENS_MAN & tagged_dens_man(const std::string & tag) {return taggedDensMan_[tag];}; - /** access to atom to element type map */ - AtomToElementMapType atom_to_element_map_type() {return atomToElementMapType_;}; - /** access to atom to element update frequency */ - int atom_to_element_map_frequency() {return atomToElementMapFrequency_;}; - /** flag on whether atc is initialized */ - bool is_initialized() const {return initialized_;}; - /** step number within a run or minimize */ - int local_step() const {return localStep_;}; - /** flags whether a methods reset is required */ - virtual bool reset_methods() const {return (!initialized_) || timeFilterManager_.need_reset() || timeFilterManager_.end_equilibrate() || ghostManager_.need_reset();}; - /** sizes of each field being considered */ - const std::map & field_sizes() {return fieldSizes_;}; - /*@}*/ - /** compute the consistent MD mass matrix */ - void compute_consistent_md_mass_matrix(const SPAR_MAT & shapeFunctionMatrix, - SPAR_MAT & mdMassMatrix) const; - /** access to molecule ids */ - const std::map > & molecule_ids() const {return moleculeIds_;}; - /** access to internal element set */ - const std::string & internal_element_set() {return internalElementSet_;}; - - - //---------------------------------------------------------------- - /** \name mass matrix operations */ - //---------------------------------------------------------------- - void apply_inverse_mass_matrix(MATRIX & data) { - data = massMatInv_*data; - } - // inverted using GMRES - void apply_inverse_mass_matrix(MATRIX & data, FieldName thisField) - { - - if (useConsistentMassMatrix_(thisField)) { - //data = consistentMassInverse_*data; - data = (consistentMassMatsInv_[thisField].quantity())*data; - return; - } - data = (massMatsInv_[thisField].quantity())*data; - }; - /** multiply inverse mass matrix times given data and return result */ - void apply_inverse_mass_matrix(const MATRIX & data_in, MATRIX & data_out, - FieldName thisField) - { - if (useConsistentMassMatrix_(thisField)) { - //data_out = consistentMassInverse_*data_in; - data_out = (consistentMassMatsInv_[thisField].quantity())*data_in; - return; - } - data_out = (massMatsInv_[thisField].quantity())*data_in; - }; - void apply_inverse_md_mass_matrix(const MATRIX & data_in, MATRIX & data_out, - FieldName thisField) - { data_out = (massMatsMdInv_[thisField].quantity())*data_in; }; - - - DIAG_MAN &mass_mat(FieldName thisField) - { return massMats_[thisField];}; - - - //--------------------------------------------------------------- - /** \name mass matrices */ - //--------------------------------------------------------------- - /*@{*/ - /** access to mass matrices */ - /** access to inverse mass matrices */ - DIAG_MAT &get_mass_mat_inv(FieldName thisField) - { return massMatsInv_[thisField].set_quantity();}; - DIAG_MAN &mass_mat_inv(FieldName thisField) - { return massMatsInv_[thisField];}; - /** nodal volumes associated with the atoms, used for the atomic mass matrix */ - AdmtfShapeFunctionRestriction * nodalAtomicVolume_; - - void register_mass_matrix_dependency(DependencyManager * dependent, - FieldName thisField) - { - if (useConsistentMassMatrix_(thisField)) { - consistentMassMatsInv_[thisField].register_dependence(dependent); - return; - } - massMatsInv_[thisField].register_dependence(dependent); - }; - - void apply_inverse_md_mass_matrix(MATRIX & data, FieldName thisField) - { data = (massMatsMdInv_[thisField].quantity())*data; }; - void register_md_mass_matrix_dependency(DependencyManager * dependent, - FieldName thisField) - {massMatsMdInv_[thisField].register_dependence(dependent);} -// /** determine weighting method for atomic integration */ -// void compute_consistent_md_mass_matrix(const SPAR_MAT & shapeFunctionMatrix, - // SPAR_MAT & mdMassMatrix); - virtual void compute_md_mass_matrix(FieldName /* thisField */, - DIAG_MAT & /* massMat */) {}; -/** access to md mass matrices */ - - DIAG_MAN &mass_mat_md_inv(FieldName thisField) - { return massMatsMdInv_[thisField];}; - DIAG_MAN &set_mass_mat_md(FieldName thisField) - { return massMatsMd_[thisField]; }; - const DIAG_MAN &mass_mat_md(FieldName thisField) const - { - MASS_MATS::const_iterator man = massMatsMd_.find(thisField); - if (man == massMatsMd_.end() ) { - std::string msg = " MD mass for " + field_to_string(thisField) + " does not exist"; - throw ATC_Error(msg); - } - return man->second; - }; - /*@}*/ - - //---------------------------------------------------------------- - /** \name Interscale operators */ - //---------------------------------------------------------------- - bool use_md_mass_normalization() const { return mdMassNormalization_;} - bool kernel_based() { return kernelBased_; } - bool kernel_on_the_fly() const { return kernelOnTheFly_;} - bool has_kernel_function() { return kernelFunction_ != nullptr; } - KernelFunction * kernel_function() { return kernelFunction_; } - std::vector & type_list() { return typeList_; } - std::vector & group_list() { return groupList_; } - SPAR_MAN* interpolant() { return shpFcn_; } - SPAR_MAN* accumulant() { return accumulant_; } - DIAG_MAN* accumulant_weights() { return accumulantWeights_;} - DIAG_MAN* accumulant_inverse_volumes() { return accumulantInverseVolumes_; } - int accumulant_bandwidth() const { if (accumulantBandwidth_) return accumulantBandwidth_; else return feEngine_->num_nodes(); }; - - PerAtomQuantity * atom_coarsegraining_positions() { return atomCoarseGrainingPositions_; } - PerAtomQuantity * atom_reference_positions() { return atomReferencePositions_; } - PerAtomQuantity * atom_to_element_map() { return atomElement_;} - - double ke_scale() { return keScale_; } - double pe_scale() { return peScale_; } - - /** from a atom group, find the nodes that have non-zero shape function contributions */ - - bool nodal_influence(const int groupbit, std::set& nset, std::set& aset, double tol =1.e-8); - int nodal_influence(const int groupbit, std::set& nset, std::set& aset, - bool ghost, - double tol =1.e-8); - /*@{*/ - - - - /** Restrict based on atomic volume integration for volumetric quantities : given w_\alpha, w_I = \sum_\alpha N_{I\alpha} w_\alpha */ - void restrict_volumetric_quantity(const MATRIX &atomData, - MATRIX &nodeData); - void restrict_volumetric_quantity(const MATRIX &atomData, - MATRIX &nodeData, - const SPAR_MAT & shpFcn); - - /** Prolong : given w_I, w_\alpha = \sum_I N_{I\alpha} w_I */ - void prolong(const MATRIX &nodeData, MATRIX &atomData); - - //--------------------------------------------------------------- - /** \name quadrature weights */ - //--------------------------------------------------------------- - PerAtomDiagonalMatrix * create_atom_volume(); - - //--------------------------------------------------------------- - /** \name access to potential energy reference */ - //--------------------------------------------------------------- - /*@{*/ - DENS_MAN * nodal_ref_potential_energy(void) { return nodalRefPotentialEnergy_; } - - protected: /** methods */ - /** time functions */ - void set_time(double t=0) {simTime_=t;}; - void update_time(double alpha = 1.0) - { - double dt = lammpsInterface_->dt(); - simTime_ += alpha*dt; - if (dt == 0.0) simTime_ = stepCounter_; - } - // note step counter different than lammps step e.g. min - void update_step(void) { ++stepCounter_; } - - //--------------------------------------------------------------- - /** initialization routines */ - //--------------------------------------------------------------- - /** gets baseline data from continuum model */ - virtual void set_continuum_data(); - /** sets up all data necessary to define the computational geometry */ - virtual void set_computational_geometry(); - /** constructs all data which is updated with time integration, i.e. fields */ - virtual void construct_time_integration_data() = 0; - /** create methods, e.g. time integrators, filters */ - virtual void construct_methods(); - /** set up data which is dependency managed */ - virtual void construct_transfers(); - /** sets up accumulant & interpolant */ - virtual void construct_interpolant()=0; - /** sets up mol transfers */ - virtual void construct_molecule_transfers()=0; - - /** update the peratom output pointers */ - void update_peratom_output(void); - - virtual void read_restart_data(std::string fileName_, RESTART_LIST & data); - virtual void write_restart_data(std::string fileName_, RESTART_LIST & data); - void pack_fields(RESTART_LIST & data); - - /** mass matrices */ - DIAG_MAT massMatInv_; - MASS_MATS massMats_; - MASS_MATS massMatsInv_; - MASS_MATS massMatsMd_; - MASS_MATS massMatsMdInstantaneous_; - MASS_MATS massMatsMdInv_; - MASS_MATS massMatsFE_; - MASS_MATS massMatsAq_; - MASS_MATS massMatsAqInstantaneous_; - Array useConsistentMassMatrix_; - std::map consistentMassMats_; - std::map consistentMassMatsInv_; - std::map massMatTimeFilters_; - - //--------------------------------------------------------------- - /** \name quadrature weight function */ - //--------------------------------------------------------------- - /*@{*/ - void write_atomic_weights(const std::string filename,const DIAG_MAT & atomicVolumeMatrix); - - /** resets shape function matrices based on atoms on this processor */ - virtual void reset_nlocal(); - virtual void reset_coordinates(); - /*@}*/ - - /** re-read reference positions */ - bool read_atomic_ref_positions(const char * filename); - void remap_ghost_ref_positions(void); - void adjust_xref_pbc(); - - //--------------------------------------------------------------- - /** \name output functions */ - //--------------------------------------------------------------- - /*@{*/ - virtual void output(); - void compute_nodeset_output(void); - void compute_faceset_output(void); - void compute_elementset_output(void); - /*@}*/ - - //--------------------------------------------------------------- - /** \name types, groups, and molecules */ - //--------------------------------------------------------------- - /*@{*/ - /** map from species string tag to LAMMPS type id or group bit */ - std::map > moleculeIds_; - /** a list of lammps types & groups ATC tracks */ - std::vector typeNames_; - std::vector groupNames_; - std::vector typeList_; - std::vector groupList_; - /*@}*/ - - void reset_fields(); - - private: /** methods */ - ATC_Method(); // do not define - - protected: /** data */ - - /* parsed input requires changes */ - bool needReset_; - - // managers - /** pointer to lammps interface class */ - LammpsInterface * lammpsInterface_; - - /** manager for atomic quantities and interscale operations */ - InterscaleManager interscaleManager_; - - TimeFilterManager timeFilterManager_; - - /** check to see if we are integrating the atoms */ - bool integrateInternalAtoms_; - /** object which integrates atoms */ - AtomTimeIntegrator * atomTimeIntegrator_; - /** objects which handles integration and modification of ghost atoms */ - GhostManager ghostManager_; - - /** finite element handler */ - FE_Engine * feEngine_; - - // status flags - /** flag on if initialization has been performed */ - bool initialized_; - bool meshDataInitialized_; - - /** counter for steps of a run or minimize */ - int localStep_; - - // sizes - /** size of per atom communication */ - int sizeComm_; - - /** atomic coordinates for coarse graining */ - PerAtomQuantity * atomCoarseGrainingPositions_; - PerAtomQuantity * atomGhostCoarseGrainingPositions_; - PerAtomQuantity * atomProcGhostCoarseGrainingPositions_; - PerAtomQuantity * atomReferencePositions_; - - - /** number of unique FE nodes */ - int nNodes_; - - /** Number of Spatial Dimensions */ - int nsd_; - -#ifdef EXTENDED_ERROR_CHECKING - /** data for handling atoms crossing processors */ - bool atomSwitch_; -#endif - - /** reference position of the atoms */ - double ** xref_; - bool readXref_; - bool needXrefProcessorGhosts_; - std::string xRefFile_; - - /** flag for tracking displacements or not, depending on physics */ - bool trackDisplacement_; - - /** map from reference positions to element id, pointer is to internal only */ - - bool needsAtomToElementMap_; - PerAtomQuantity * atomElement_; - PerAtomQuantity * atomGhostElement_; - - /* use element sets to define internal and/or ghost regions */ - std::string internalElementSet_; - - /** atomic ATC material tag */ - - - double Xprd_,Yprd_,Zprd_; // lengths of periodic box in reference frame - double XY_,YZ_,XZ_; - double boxXlo_,boxXhi_; // lo/hi bounds of periodic box in reference frame - double boxYlo_,boxYhi_; // lo/hi bounds of periodic box in reference frame - double boxZlo_,boxZhi_; // lo/hi bounds of periodic box in reference frame - // next data members are for consistency with existing ATC_Transfer, but are redundant and do not - // conform to naming standards, and should be accessible through the mesh - /** periodicity flags and lengths */ - int periodicity[3]; - double box_bounds[2][3]; - double box_length[3]; - - /** pointers to needed atom quantities and transfers */ - FundamentalAtomQuantity * atomMasses_; - FundamentalAtomQuantity * atomPositions_; - FundamentalAtomQuantity * atomVelocities_; - FundamentalAtomQuantity * atomForces_; - - //--------------------------------------------------------------- - /** \name output data */ - //--------------------------------------------------------------- - /*@{*/ - - //private: - bool parallelConsistency_; - - /** base name for output files */ - std::string outputPrefix_; - - /** output flag */ - - bool outputNow_; - /** output time or step (for lammps compatibility) */ - bool outputTime_; - - /** output frequency */ - int outputFrequency_; - - /** sample frequency */ - int sampleFrequency_; - - /** sample counter */ - int sampleCounter_; - - TAG_FIELDS filteredData_; - - double peScale_,keScale_; - - //protected: - /*@}*/ - - //--------------------------------------------------------------- - /** \name member data related to compute_scalar() and compute_vector() */ - //--------------------------------------------------------------- - /*@{*/ - int scalarFlag_; // 0/1 if compute_scalar() function exists - int vectorFlag_; // 0/1 if compute_vector() function exists - int sizeVector_; // N = size of global vector - int scalarVectorFreq_; // frequency compute s/v data is available at - int sizePerAtomCols_; // N = size of per atom vector to dump - - double **perAtomOutput_; // per atom data - double **&perAtomArray_; // per atom data - int extScalar_; // 0/1 if scalar is intensive/extensive - int extVector_; // 0/1/-1 if vector is all int/ext/extlist - int *extList_; // list of 0/1 int/ext for each vec component - int thermoEnergyFlag_; // 0/1 if fix adds to overall energy - /*@}*/ - - //--------------------------------------------------------------- - /** \name fields and necessary data for FEM */ - //--------------------------------------------------------------- - /*@{*/ - std::map fieldSizes_; - FIELDS fields_; - /*@}*/ - - - //--------------------------------------------------------------- - /** \name time integration and filtering fields */ - //--------------------------------------------------------------- - /*@{*/ - - FIELDS dot_fields_; - FIELDS ddot_fields_; - FIELDS dddot_fields_; - - /** Restricted Fields */ - - FIELDS nodalAtomicFields_; // replaces fieldNdFiltered_ - FIELDS nodalAtomicFieldsRoc_; - - /*@}*/ - - //--------------------------------------------------------------- - /** \name quadrature weights */ - //--------------------------------------------------------------- - /*@{*/ - - DIAG_MAT NodeVolumes_; - DIAG_MAN invNodeVolumes_; - /** atomic quadrature integration weights (V_\alpha) */ - ProtectedAtomDiagonalMatrix * atomVolume_; - std::string atomicWeightsFile_; - bool atomicWeightsWriteFlag_; - int atomicWeightsWriteFrequency_; - double atomicVolume_; // global atomic volume for homogeneous set of atoms - std::map Valpha_; - AtomicWeightType atomWeightType_; - /*@}*/ - - //--------------------------------------------------------------- - /** \name domain decomposition */ - //--------------------------------------------------------------- - /*@{*/ - DomainDecompositionType domainDecomposition_; - /*@}*/ - - //--------------------------------------------------------------- - /** \name atom data */ - //--------------------------------------------------------------- - /*@{*/ - /** bitwise comparisons for boundary (ghost) atoms */ - int groupbit_; - int groupbitGhost_; - bool needProcGhost_; - std::string groupTag_; - std::string groupTagGhost_; - - /** number of atoms of correct type, - ghosts are atoms outside our domain of interest - boundary are atoms contributing to boundary flux terms */ - /** Number of "internal" atoms on this processor */ - int nLocal_; - /** Number of atoms on this processor */ - int nLocalTotal_; - int nLocalGhost_; - Array internalToAtom_; - std::map atomToInternal_; - Array ghostToAtom_; - /*@}*/ - //---------------------------------------------------------------- - /** \name maps and masks */ - //---------------------------------------------------------------- - /*@{*/ - - AtomToElementMapType atomToElementMapType_; - int atomToElementMapFrequency_; - int regionID_; - /*@}*/ - - //---------------------------------------------------------------- - /** \name shape function matrices */ - //---------------------------------------------------------------- - /*@{*/ - // sparse matrix where columns correspond to global node numbering - SPAR_MAN * shpFcn_; - VectorDependencyManager * shpFcnDerivs_; - /** map from species std::string tag to the species density */ - std::map taggedDensMan_; - - /** weighted shape function matrices at overlap nodes - for use with thermostats */ - SPAR_MAN NhatOverlap_; - /*@}*/ - - //---------------------------------------------------------------- - /** \name accumulant matrices */ - //---------------------------------------------------------------- - /*@{*/ - /** compute kernel shape functions on-the-fly w/o storing N_Ia */ - bool mdMassNormalization_; - bool kernelBased_; - bool kernelOnTheFly_; - class KernelFunction * kernelFunction_; - bool bondOnTheFly_; - SPAR_MAN* accumulant_; - SPAR_MAN* accumulantMol_; // KKM add - SPAR_MAN* accumulantMolGrad_; // KKM add - SPAR_MAN kernelAccumulantMol_; // KKM add - SPAR_MAN kernelAccumulantMolGrad_; // KKM add - DIAG_MAN* accumulantWeights_; - DIAG_MAN* accumulantInverseVolumes_; - int accumulantBandwidth_; - /*@}*/ - - - //--------------------------------------------------------------- - /** \name restart procedures */ - //--------------------------------------------------------------- - bool useRestart_; - std::string restartFileName_; - - //--------------------------------------------------------------- - /** \name data specific to node/faceset for global output */ - //--------------------------------------------------------------- - /** group computes : type, group_id -> value */ - std::map< std::pair , NodesetOperationType> nsetData_; - std::map< std::pair, FacesetIntegralType > fsetData_; - std::map< std::pair,ElementsetOperationType > esetData_; - - - //--------------------------------------------------------------- - /** \name reference data */ - //--------------------------------------------------------------- - bool hasRefPE_; - bool setRefPE_; - bool setRefPEvalue_; - double refPEvalue_; - bool readRefPE_; - std::string nodalRefPEfile_; - DENS_MAN* nodalRefPotentialEnergy_; - void set_reference_potential_energy(void); - - private: /** data */ - /** current time in simulation */ - double simTime_; - - /** step counter */ - int stepCounter_; - - }; - -}; - -#endif diff --git a/lib/atc/ATC_Transfer.cpp b/lib/atc/ATC_Transfer.cpp deleted file mode 100644 index edaa060ab38..00000000000 --- a/lib/atc/ATC_Transfer.cpp +++ /dev/null @@ -1,2011 +0,0 @@ -// ATC_Transfer headers -#include "ATC_Transfer.h" -#include "ATC_Error.h" -#include "FE_Engine.h" -#include "LammpsInterface.h" -#include "Quadrature.h" -#include "VoigtOperations.h" -#include "TransferLibrary.h" -#include "Stress.h" -#include "KernelFunction.h" -#include "PerPairQuantity.h" -#include "FieldManager.h" -#define ESHELBY_VIRIAL -#include "LinearSolver.h" - - -// Other Headers -#include -#include -#include -#include -#include -#include -#include - - - -// PLAN: -//* energies -//* filters - make filterFields class -//* output directly -//* enum, tagged, computes, mat(field to field) functions -//* grads & rates -//* on-the-fly -// * remove derived classes - -using namespace std; -using namespace ATC_Utility; -using namespace voigt3; - -namespace ATC { - - const int numFields_ = 17; - FieldName indices_[numFields_] = { - CHARGE_DENSITY, - MASS_DENSITY, - SPECIES_CONCENTRATION, - NUMBER_DENSITY, - MOMENTUM, - VELOCITY, - PROJECTED_VELOCITY, - DISPLACEMENT, - POTENTIAL_ENERGY, - KINETIC_ENERGY, - KINETIC_TEMPERATURE, - TEMPERATURE, - CHARGE_FLUX, - SPECIES_FLUX, - THERMAL_ENERGY, - ENERGY, - INTERNAL_ENERGY - }; - //KINETIC_STRESS; - //ELECTRIC_POTENTIAL}; - - ATC_Transfer::ATC_Transfer(string groupName, - double ** & perAtomArray, - LAMMPS_NS::Fix * thisFix, - string matParamFile) - : ATC_Method(groupName,perAtomArray,thisFix), - xPointer_(nullptr), - outputStepZero_(true), - neighborReset_(false), - pairMap_(nullptr), - bondMatrix_(nullptr), - pairVirial_(nullptr), - pairHeatFlux_(nullptr), - nComputes_(0), - hasPairs_(true), - hasBonds_(false), - resetKernelFunction_(false), - dxaExactMode_(true), - cauchyBornStress_(nullptr) - { - nTypes_ = lammpsInterface_->ntypes(); - - peScale_=1.; - keScale_= lammpsInterface_->mvv2e(); - // if surrogate model of md (no physics model created) - if (matParamFile != "none") { - fstream fileId(matParamFile.c_str(), std::ios::in); - if (!fileId.is_open()) throw ATC_Error("cannot open material file"); - CbData cb; - LammpsInterface *lmp = LammpsInterface::instance(); - lmp->lattice(cb.cell_vectors, cb.basis_vectors); - cb.inv_atom_volume = 1.0 / lmp->volume_per_atom(); - cb.e2mvv = 1.0 / lmp->mvv2e(); - cb.atom_mass = lmp->atom_mass(1); - cb.boltzmann = lmp->boltz(); - cb.hbar = lmp->hbar(); - cauchyBornStress_ = new StressCauchyBorn(fileId, cb); - } - - // Defaults - set_time(); - - outputFlags_.reset(NUM_TOTAL_FIELDS); - outputFlags_ = false; - fieldFlags_.reset(NUM_TOTAL_FIELDS); - fieldFlags_ = false; - gradFlags_.reset(NUM_TOTAL_FIELDS); - gradFlags_ = false; - rateFlags_.reset(NUM_TOTAL_FIELDS); - rateFlags_ = false; - - outputFields_.resize(NUM_TOTAL_FIELDS); - for (int i = 0; i < NUM_TOTAL_FIELDS; i++) { outputFields_[i] = nullptr; } - - // Hardy requires ref positions for processor ghosts for bond list - - //needXrefProcessorGhosts_ = true; - } - - //------------------------------------------------------------------- - ATC_Transfer::~ATC_Transfer() - { - interscaleManager_.clear(); - if (cauchyBornStress_) delete cauchyBornStress_; - } - - //------------------------------------------------------------------- - // called before the beginning of a "run" - void ATC_Transfer::initialize() - { - if (kernelOnTheFly_ && !readRefPE_ && !setRefPEvalue_) { - if (setRefPE_) { - stringstream ss; - ss << "WARNING: Reference PE requested from atoms, but not yet implemented for on-the-fly, ignoring"; - lammpsInterface_->print_msg_once(ss.str()); - setRefPE_ = false; - } - } - - ATC_Method::initialize(); - - if (!initialized_) { - if (cauchyBornStress_) cauchyBornStress_->initialize(); - } - - if (!initialized_ || ATC::LammpsInterface::instance()->atoms_sorted() || resetKernelFunction_) { - // initialize kernel function matrix N_Ia - if (! kernelOnTheFly_) { - try{ - if (!moleculeIds_.empty()) compute_kernel_matrix_molecule(); //KKM add - } - catch(bad_alloc&) { - ATC::LammpsInterface::instance()->print_msg("kernel will be computed on-the-fly"); - kernelOnTheFly_ = true; - } - } - resetKernelFunction_ = false; - } - // clears need for reset - ghostManager_.initialize(); - - // initialize bond matrix B_Iab - if ((! bondOnTheFly_) - && ( ( fieldFlags_(STRESS) - || fieldFlags_(ESHELBY_STRESS) - || fieldFlags_(HEAT_FLUX) ) ) ) { - try { - compute_bond_matrix(); - } - catch(bad_alloc&) { - ATC::LammpsInterface::instance()->print_msg("stress/heat_flux will be computed on-the-fly"); - - bondOnTheFly_ = true; - } - } - - // set sample frequency to output if sample has not be specified - if (sampleFrequency_ == 0) sampleFrequency_ = outputFrequency_; - - // output for step 0 - if (!initialized_) { - if (outputFrequency_ > 0) { - // initialize filtered data - compute_fields(); - for(int index=0; index < NUM_TOTAL_FIELDS; ++index) { - if(fieldFlags_(index)) { - string name = field_to_string((FieldName) index); - filteredData_[name] = hardyData_[name]; - timeFilters_(index)->initialize(filteredData_[name].quantity()); - } - if (rateFlags_(index)) { - string name = field_to_string((FieldName) index); - string rate_field = name + "_rate"; - filteredData_[rate_field] = hardyData_[rate_field]; - } - if (gradFlags_(index)) { - string name = field_to_string((FieldName) index); - string grad_field = name + "_gradient"; - filteredData_[grad_field] = hardyData_[grad_field]; - } - } - int index = NUM_TOTAL_FIELDS; - map ::const_iterator iter; - for (iter = computes_.begin(); iter != computes_.end(); iter++) { - string tag = iter->first; - filteredData_[tag] = hardyData_[tag]; - timeFilters_(index)->initialize(filteredData_[tag].quantity()); -#ifdef ESHELBY_VIRIAL - if (tag == "virial" && fieldFlags_(ESHELBY_STRESS)) { - filteredData_["eshelby_virial"] = hardyData_["eshelby_virial"]; - } -#endif - index++; - } - output(); - } - } - - initialized_ = true; - - lammpsInterface_->computes_addstep(lammpsInterface_->ntimestep()+sampleFrequency_); - - - //remap_ghost_ref_positions(); - update_peratom_output(); - } - - //------------------------------------------------------------------- - void ATC_Transfer::set_continuum_data() - { - ATC_Method::set_continuum_data(); - if (!initialized_) { - nNodesGlobal_ = feEngine_->fe_mesh()->num_nodes(); - } - } - - //------------------------------------------------------------------- - void ATC_Transfer::construct_time_integration_data() - { - if (!initialized_) { - - // size arrays for requested/required fields - for(int index=0; index < NUM_TOTAL_FIELDS; ++index) { - if (fieldFlags_(index)) { - - int size = FieldSizes[index]; - if (atomToElementMapType_ == EULERIAN) { - if (index == STRESS) size=6; - if (index == CAUCHY_BORN_STRESS) size=6; - } - if (size == 0) { - if (index == SPECIES_CONCENTRATION) size=typeList_.size()+groupList_.size(); - } - string name = field_to_string((FieldName) index); - hardyData_ [name].reset(nNodes_,size); - filteredData_[name].reset(nNodes_,size); - } - } - - // size arrays for projected compute fields - map ::const_iterator iter; - for (iter = computes_.begin(); iter != computes_.end(); iter++) { - string tag = iter->first; - COMPUTE_POINTER cmpt = lammpsInterface_->compute_pointer(tag); - int ncols = lammpsInterface_->compute_ncols_peratom(cmpt); - hardyData_ [tag].reset(nNodes_,ncols); - filteredData_[tag].reset(nNodes_,ncols); -#ifdef ESHELBY_VIRIAL - if (tag == "virial" && fieldFlags_(ESHELBY_STRESS)) { - string esh = "eshelby_virial"; - int size = FieldSizes[ESHELBY_STRESS]; - hardyData_ [esh].reset(nNodes_,size); - filteredData_[esh].reset(nNodes_,size); - } -#endif - } - } - } - //-------------------------------------------------------- - // set_computational_geometry - // constructs needed transfer operators which define - // hybrid atom/FE computational geometry - //-------------------------------------------------------- - void ATC_Transfer::set_computational_geometry() - { - ATC_Method::set_computational_geometry(); - } - - //------------------------------------------------------------------- - // construct_interpolant - // constructs: interpolatn, accumulant, weights, and spatial derivatives - //-------------------------------------------------------- - void ATC_Transfer::construct_interpolant() - { - // interpolant - if (!(kernelOnTheFly_)) { - // finite element shape functions for interpolants - PerAtomShapeFunction * atomShapeFunctions = new PerAtomShapeFunction(this); - interscaleManager_.add_per_atom_sparse_matrix(atomShapeFunctions,"Interpolant"); - shpFcn_ = atomShapeFunctions; - } - // accummulant and weights - - this->create_atom_volume(); - // accumulants - if (kernelFunction_) { - // kernel-based accumulants - if (kernelOnTheFly_) { - ConstantQuantity * atomCount = new ConstantQuantity(this,1.); - interscaleManager_.add_per_atom_quantity(atomCount,"AtomCount"); - OnTheFlyKernelAccumulation * myWeights - = new OnTheFlyKernelAccumulation(this, - atomCount, kernelFunction_, atomCoarseGrainingPositions_); - interscaleManager_.add_dense_matrix(myWeights, - "KernelInverseWeights"); - accumulantWeights_ = new OnTheFlyKernelWeights(myWeights); - } - else { - PerAtomKernelFunction * atomKernelFunctions = new PerAtomKernelFunction(this); - interscaleManager_.add_per_atom_sparse_matrix(atomKernelFunctions, - "Accumulant"); - accumulant_ = atomKernelFunctions; - accumulantWeights_ = new AccumulantWeights(accumulant_); - } - accumulantInverseVolumes_ = new KernelInverseVolumes(this,kernelFunction_); - interscaleManager_.add_diagonal_matrix(accumulantInverseVolumes_, - "AccumulantInverseVolumes"); - interscaleManager_.add_diagonal_matrix(accumulantWeights_, - "AccumulantWeights"); - } - else { - // mesh-based accumulants - if (kernelOnTheFly_) { - ConstantQuantity * atomCount = new ConstantQuantity(this,1.); - interscaleManager_.add_per_atom_quantity(atomCount,"AtomCount"); - OnTheFlyMeshAccumulation * myWeights - = new OnTheFlyMeshAccumulation(this, - atomCount, atomCoarseGrainingPositions_); - interscaleManager_.add_dense_matrix(myWeights, - "KernelInverseWeights"); - accumulantWeights_ = new OnTheFlyKernelWeights(myWeights); - } else { - accumulant_ = shpFcn_; - accumulantWeights_ = new AccumulantWeights(accumulant_); - interscaleManager_.add_diagonal_matrix(accumulantWeights_, - "AccumulantWeights"); - } - } - // gradient matrix - if (gradFlags_.has_member(true)) { - NativeShapeFunctionGradient * gradientMatrix = new NativeShapeFunctionGradient(this); - interscaleManager_.add_vector_sparse_matrix(gradientMatrix,"GradientMatrix"); - gradientMatrix_ = gradientMatrix; - } - } - //------------------------------------------------------------------- - void ATC_Transfer::construct_molecule_transfers() - { - // molecule centroid, molecule charge, dipole moment and quadrupole moment calculations KKM add - if (!moleculeIds_.empty()) { - map >::const_iterator molecule; - InterscaleManager & interscaleManager = this->interscale_manager(); // KKM add, may be we do not need this as interscaleManager_ already exists. - PerAtomQuantity * atomProcGhostCoarseGrainingPositions_ = interscaleManager.per_atom_quantity("AtomicProcGhostCoarseGrainingPositions"); - FundamentalAtomQuantity * mass = interscaleManager_.fundamental_atom_quantity(LammpsInterface::ATOM_MASS,PROC_GHOST); - molecule = moleculeIds_.begin(); - int groupbit = (molecule->second).second; - smallMoleculeSet_ = new SmallMoleculeSet(this,groupbit); - smallMoleculeSet_->initialize(); // KKM add, why should we? - interscaleManager_.add_small_molecule_set(smallMoleculeSet_,"MoleculeSet"); - moleculeCentroid_ = new SmallMoleculeCentroid(this,mass,smallMoleculeSet_,atomProcGhostCoarseGrainingPositions_); - interscaleManager_.add_dense_matrix(moleculeCentroid_,"MoleculeCentroid"); - AtomToSmallMoleculeTransfer * moleculeMass = - new AtomToSmallMoleculeTransfer(this,mass,smallMoleculeSet_); - interscaleManager_.add_dense_matrix(moleculeMass,"MoleculeMass"); - FundamentalAtomQuantity * atomicCharge = interscaleManager_.fundamental_atom_quantity(LammpsInterface::ATOM_CHARGE,PROC_GHOST); - AtomToSmallMoleculeTransfer * moleculeCharge = - new AtomToSmallMoleculeTransfer(this,atomicCharge,smallMoleculeSet_); - interscaleManager_.add_dense_matrix(moleculeCharge,"MoleculeCharge"); - dipoleMoment_ = new SmallMoleculeDipoleMoment(this,atomicCharge,smallMoleculeSet_,atomProcGhostCoarseGrainingPositions_,moleculeCentroid_); - interscaleManager_.add_dense_matrix(dipoleMoment_,"DipoleMoment"); - quadrupoleMoment_ = new SmallMoleculeQuadrupoleMoment(this,atomicCharge,smallMoleculeSet_,atomProcGhostCoarseGrainingPositions_,moleculeCentroid_); - interscaleManager_.add_dense_matrix(quadrupoleMoment_,"QuadrupoleMoment"); - } - } - //---------------------------------------------------------------------- - // constructs quantities - void ATC_Transfer::construct_transfers() - { - - // set pointer to positions - // REFACTOR use method's handling of xref/xpointer - set_xPointer(); - - ATC_Method::construct_transfers(); - - // reference potential energy - if (setRefPE_) { - if (!setRefPEvalue_ && !readRefPE_) { - FieldManager fmgr(this); - nodalRefPotentialEnergy_ = fmgr.nodal_atomic_field(REFERENCE_POTENTIAL_ENERGY); - } - else { - nodalRefPotentialEnergy_ = new DENS_MAN(nNodes_,1); - nodalRefPotentialEnergy_->set_memory_type(PERSISTENT); - interscaleManager_.add_dense_matrix(nodalRefPotentialEnergy_, - field_to_string(REFERENCE_POTENTIAL_ENERGY)); - } - } - - // for hardy-based fluxes - - bool needsBondMatrix = (! bondOnTheFly_ ) && - (fieldFlags_(STRESS) - || fieldFlags_(ESHELBY_STRESS) - || fieldFlags_(HEAT_FLUX)); - if (needsBondMatrix) { - if (hasPairs_ && hasBonds_) { - pairMap_ = new PairMapBoth(lammpsInterface_,groupbit_); - } - else if (hasBonds_) { - pairMap_ = new PairMapBond(lammpsInterface_,groupbit_); - } - else if (hasPairs_) { - pairMap_ = new PairMapNeighbor(lammpsInterface_,groupbit_); - } - } - if (pairMap_) interscaleManager_.add_pair_map(pairMap_,"PairMap"); - - if ( fieldFlags_(STRESS) || fieldFlags_(ESHELBY_STRESS) || fieldFlags_(HEAT_FLUX) ) { - - const FE_Mesh * fe_mesh = feEngine_->fe_mesh(); - if (!kernelBased_) { - bondMatrix_ = new BondMatrixPartitionOfUnity(lammpsInterface_,*pairMap_,xPointer_,fe_mesh,accumulantInverseVolumes_); - } - else { - bondMatrix_ = new BondMatrixKernel(lammpsInterface_,*pairMap_,xPointer_,fe_mesh,kernelFunction_); - } - } - if (bondMatrix_) interscaleManager_.add_sparse_matrix(bondMatrix_,"BondMatrix"); - - if ( fieldFlags_(STRESS) || fieldFlags_(ESHELBY_STRESS) ) { - if (atomToElementMapType_ == LAGRANGIAN) { - pairVirial_ = new PairVirialLagrangian(lammpsInterface_,*pairMap_,xref_); - } - else if (atomToElementMapType_ == EULERIAN) { - pairVirial_ = new PairVirialEulerian(lammpsInterface_,*pairMap_); - } - else { - throw ATC_Error("no atom to element map specified"); - } - } - if (pairVirial_) interscaleManager_.add_dense_matrix(pairVirial_,"PairVirial"); - - if ( fieldFlags_(HEAT_FLUX) ) { - if (atomToElementMapType_ == LAGRANGIAN) { - pairHeatFlux_ = new PairPotentialHeatFluxLagrangian(lammpsInterface_,*pairMap_,xref_); - } - else if (atomToElementMapType_ == EULERIAN) { - pairHeatFlux_ = new PairPotentialHeatFluxEulerian(lammpsInterface_,*pairMap_); - } - else { - throw ATC_Error("no atom to element map specified"); - } - } - if (pairHeatFlux_) interscaleManager_.add_dense_matrix(pairHeatFlux_,"PairHeatFlux"); - - FieldManager fmgr(this); - -// for(int index=0; index < NUM_TOTAL_FIELDS; ++index) - for(int i=0; i < numFields_; ++i) { - FieldName index = indices_[i]; - if (fieldFlags_(index)) { - outputFields_[index] = fmgr.nodal_atomic_field(index); - } - } - -// WIP REJ - move to fmgr - if (fieldFlags_(ELECTRIC_POTENTIAL)) { - PerAtomQuantity * atomCharge = interscaleManager_.fundamental_atom_quantity(LammpsInterface::ATOM_CHARGE); - restrictedCharge_ = fmgr.restricted_atom_quantity(CHARGE_DENSITY,"default",atomCharge); - } - - // computes - map ::const_iterator iter; - for (iter = computes_.begin(); iter != computes_.end(); iter++) { - string tag = iter->first; - ComputedAtomQuantity * c = new ComputedAtomQuantity(this, tag); - interscaleManager_.add_per_atom_quantity(c,tag); - int projection = iter->second; - DIAG_MAN * w = nullptr; - if (projection == VOLUME_NORMALIZATION ) - { w = accumulantInverseVolumes_; } - else if (projection == NUMBER_NORMALIZATION ) - { w = accumulantWeights_; } - if (kernelFunction_ && kernelOnTheFly_) { - OnTheFlyKernelAccumulationNormalized * C = new OnTheFlyKernelAccumulationNormalized(this, c, kernelFunction_, atomCoarseGrainingPositions_, w); - interscaleManager_.add_dense_matrix(C,tag); - outputFieldsTagged_[tag] = C; - } - else { - AtfProjection * C = new AtfProjection(this, c, accumulant_, w); - interscaleManager_.add_dense_matrix(C,tag); - outputFieldsTagged_[tag] = C; - } - } - - } - - //------------------------------------------------------------------- - // sets initial values of filtered quantities - void ATC_Transfer::construct_methods() - { - ATC_Method::construct_methods(); - - if ((!initialized_) || timeFilterManager_.need_reset()) { - timeFilters_.reset(NUM_TOTAL_FIELDS+nComputes_); - sampleCounter_ = 0; - - // for filtered fields - for(int index=0; index < NUM_TOTAL_FIELDS; ++index) { - if (fieldFlags_(index)) { - string name = field_to_string((FieldName) index); - filteredData_[name] = 0.0; - timeFilters_(index) = timeFilterManager_.construct(); - } - } - - // for filtered projected computes - - // lists/accessing of fields ( & computes) - map ::const_iterator iter; - int index = NUM_TOTAL_FIELDS; - for (iter = computes_.begin(); iter != computes_.end(); iter++) { - string tag = iter->first; - filteredData_[tag] = 0.0; - timeFilters_(index) = timeFilterManager_.construct(); - index++; - } - } - } - - - //------------------------------------------------------------------- - // called after the end of a "run" - void ATC_Transfer::finish() - { - // base class - ATC_Method::finish(); - } - - //------------------------------------------------------------------- - // this is the parser - bool ATC_Transfer::modify(int narg, char **arg) - { - bool match = false; - - int argIdx = 0; - // check to see if it is a transfer class command - /*! \page man_hardy_fields fix_modify AtC fields - \section syntax - fix_modify AtC fields \n - fix_modify AtC fields \n - - all | none (keyword) = output all or no fields \n - - add | delete (keyword) = add or delete the listed output fields \n - - fields (keyword) = \n - density : mass per unit volume \n - displacement : displacement vector \n - momentum : momentum per unit volume \n - velocity : defined by momentum divided by density \n - projected_velocity : simple kernel estimation of atomic velocities \n - temperature : temperature derived from the relative atomic kinetic energy (as done by ) \n - kinetic_temperature : temperature derived from the full kinetic energy \n - number_density : simple kernel estimation of number of atoms per unit volume \n - stress : - Cauchy stress tensor for eulerian analysis (atom_element_map), or - 1st Piola-Kirchhoff stress tensor for lagrangian analysis \n - transformed_stress : - 1st Piola-Kirchhoff stress tensor for eulerian analysis (atom_element_map), or - Cauchy stress tensor for lagrangian analysis \n - heat_flux : spatial heat flux vector for eulerian, - or referential heat flux vector for lagrangian \n - potential_energy : potential energy per unit volume \n - kinetic_energy : kinetic energy per unit volume \n - thermal_energy : thermal energy (kinetic energy - continuum kinetic energy) per unit volume \n - internal_energy : total internal energy (potential + thermal) per unit volume \n - energy : total energy (potential + kinetic) per unit volume \n - number_density : number of atoms per unit volume \n - eshelby_stress: configurational stress (energy-momentum) tensor defined by Eshelby - [References: Philos. Trans. Royal Soc. London A, Math. Phys. Sci., Vol. 244, - No. 877 (1951) pp. 87-112; J. Elasticity, Vol. 5, Nos. 3-4 (1975) pp. 321-335] \n - vacancy_concentration: volume fraction of vacancy content \n - type_concentration: volume fraction of a specific atom type \n - \section examples - fix_modify AtC fields add velocity temperature - \section description - Allows modification of the fields calculated and output by the - transfer class. The commands are cumulative, e.g.\n - fix_modify AtC fields none \n - followed by \n - fix_modify AtC fields add velocity temperature \n - will only output the velocity and temperature fields. - \section restrictions - Must be used with the hardy/field type of AtC fix, see \ref man_fix_atc. - Currently, the stress and heat flux formulas are only correct for - central force potentials, e.g. Lennard-Jones and EAM - but not Stillinger-Weber. - \section related - See \ref man_hardy_gradients , \ref man_hardy_rates and \ref man_hardy_computes - \section default - By default, no fields are output - */ - if (strcmp(arg[argIdx],"fields")==0) { - argIdx++; - if (strcmp(arg[argIdx],"all")==0) { - outputFlags_ = true; - match = true; - } - else if (strcmp(arg[argIdx],"none")==0) { - outputFlags_ = false; - match = true; - } - else if (strcmp(arg[argIdx],"add")==0) { - argIdx++; - for (int i = argIdx; i < narg; ++i) { - FieldName field_name = string_to_field(arg[i]); - outputFlags_(field_name) = true; - } - match = true; - } - else if (strcmp(arg[argIdx],"delete")==0) { - argIdx++; - for (int i = argIdx; i < narg; ++i) { - FieldName field_name = string_to_field(arg[i]); - outputFlags_(field_name) = false; - } - match = true; - } - check_field_dependencies(); - if (fieldFlags_(DISPLACEMENT)) { trackDisplacement_ = true; } - } - - /*! \page man_hardy_gradients fix_modify AtC gradients - \section syntax - fix_modify AtC gradients \n - - add | delete (keyword) = add or delete the calculation of gradients for the listed output fields \n - - fields (keyword) = \n - gradients can be calculated for all fields listed in \ref man_hardy_fields - - \section examples - fix_modify AtC gradients add temperature velocity stress \n - fix_modify AtC gradients delete velocity \n - \section description - Requests calculation and output of gradients of the fields from the - transfer class. These gradients will be with regard to spatial or material - coordinate for eulerian or lagrangian analysis, respectively, as specified by - atom_element_map (see \ref man_atom_element_map ) - \section restrictions - Must be used with the hardy/field type of AtC fix - ( see \ref man_fix_atc ) - \section related - \section default - No gradients are calculated by default - */ - else if (strcmp(arg[argIdx],"gradients")==0) { - argIdx++; - if (strcmp(arg[argIdx],"add")==0) { - argIdx++; - FieldName field_name; - for (int i = argIdx; i < narg; ++i) { - field_name = string_to_field(arg[i]); - gradFlags_(field_name) = true; - } - match = true; - } - else if (strcmp(arg[argIdx],"delete")==0) { - argIdx++; - FieldName field_name; - for (int i = argIdx; i < narg; ++i) { - field_name = string_to_field(arg[i]); - gradFlags_(field_name) = false; - } - match = true; - } - } - - /*! \page man_hardy_rates fix_modify AtC rates - \section syntax - fix_modify AtC rates \n - - add | delete (keyword) = add or delete the calculation of rates (time derivatives) for the listed output fields \n - - fields (keyword) = \n - rates can be calculated for all fields listed in \ref man_hardy_fields - - \section examples - fix_modify AtC rates add temperature velocity stress \n - fix_modify AtC rates delete stress \n - \section description - Requests calculation and output of rates (time derivatives) of the fields from the - transfer class. For eulerian analysis (see \ref man_atom_element_map ), these rates - are the partial time derivatives of the nodal fields, not the full (material) time - derivatives. \n - \section restrictions - Must be used with the hardy/field type of AtC fix - ( see \ref man_fix_atc ) - \section related - \section default - No rates are calculated by default - */ - else if (strcmp(arg[argIdx],"rates")==0) { - argIdx++; - if (strcmp(arg[argIdx],"add")==0) { - argIdx++; - FieldName field_name; - for (int i = argIdx; i < narg; ++i) { - field_name = string_to_field(arg[i]); - rateFlags_(field_name) = true; - } - match = true; - } - else if (strcmp(arg[argIdx],"delete")==0) { - argIdx++; - FieldName field_name; - for (int i = argIdx; i < narg; ++i) { - field_name = string_to_field(arg[i]); - rateFlags_(field_name) = false; - } - match = true; - } - } - - - /*! \page man_pair_interactions fix_modify AtC pair_interactions/bond_interactions - \section syntax - fix_modify AtC pair_interactions \n - fix_modify AtC bond_interactions \n - - \section examples - fix_modify AtC bond_interactions on \n - \section description - include bonds and/or pairs in the stress and heat flux computations - \section restrictions - \section related - \section default - pair interactions: on, bond interactions: off - */ - if (strcmp(arg[argIdx],"pair_interactions")==0) { // default true - argIdx++; - if (strcmp(arg[argIdx],"on")==0) { hasPairs_ = true; } - else { hasPairs_ = false;} - match = true; - } - if (strcmp(arg[argIdx],"bond_interactions")==0) { // default false - argIdx++; - if (strcmp(arg[argIdx],"on")==0) { hasBonds_ = true; } - else { hasBonds_ = false;} - match = true; - } - - /*! \page man_hardy_computes fix_modify AtC computes - \section syntax - fix_modify AtC computes [per-atom compute id] \n - - add | delete (keyword) = add or delete the calculation of an equivalent continuum field - for the specified per-atom compute as volume or number density quantity \n - - per-atom compute id = name/id for per-atom compute, - fields can be calculated for all per-atom computes available from LAMMPS \n - - volume | number (keyword) = field created is a per-unit-volume quantity - or a per-atom quantity as weighted by kernel functions \n - - \section examples - compute virial all stress/atom \n - fix_modify AtC computes add virial volume \n - fix_modify AtC computes delete virial \n - \n - compute centrosymmetry all centro/atom \n - fix_modify AtC computes add centrosymmetry number \n - \section description - Calculates continuum fields corresponding to specified per-atom computes created by LAMMPS \n - \section restrictions - Must be used with the hardy/field type of AtC fix ( see \ref man_fix_atc ) \n - Per-atom compute must be specified before corresponding continuum field can be requested \n - \section related - See manual page for compute - \section default - No defaults exist for this command - */ - else if (strcmp(arg[argIdx],"computes")==0) { - argIdx++; - if (strcmp(arg[argIdx],"add")==0) { - argIdx++; - string tag(arg[argIdx++]); - int normalization = NO_NORMALIZATION; - if (narg > argIdx) { - if (strcmp(arg[argIdx],"volume")==0) { - normalization = VOLUME_NORMALIZATION; - } - else if (strcmp(arg[argIdx],"number")==0) { - normalization = NUMBER_NORMALIZATION; - } - else if (strcmp(arg[argIdx],"mass")==0) { - normalization = MASS_NORMALIZATION; - throw ATC_Error("mass normalized not implemented"); - } - } - computes_[tag] = normalization; - nComputes_++; - match = true; - } - else if (strcmp(arg[argIdx],"delete")==0) { - argIdx++; - string tag(arg[argIdx]); - if (computes_.find(tag) != computes_.end()) { - computes_.erase(tag); - nComputes_--; - } - else { - throw ATC_Error(tag+" compute is not in list"); - } - match = true; - } - } - - - /*! \page man_sample_frequency fix_modify AtC sample_frequency - \section syntax - fix_modify AtC sample_frequency [freq] - - freq (int) : frequency to sample field in number of steps - \section examples - fix_modify AtC sample_frequency 10 - \section description - Specifies a frequency at which fields are computed for the case - where time filters are being applied. - \section restrictions - Must be used with the hardy/field AtC fix ( see \ref man_fix_atc ) - and is only relevant when time filters are being used. - \section related - \section default - none - */ - else if (strcmp(arg[argIdx],"sample_frequency")==0) { - argIdx++; - int value = outputFrequency_; // default to output frequency - if (narg > 1) { - if (atoi(arg[argIdx]) > 0) value = atoi(arg[argIdx]); - } - sampleFrequency_ = value; - match = true; - } // end "sample_frequency" - - // no match, call base class parser - if (!match) { - match = ATC_Method::modify(narg, arg); - } - - return match; - } - - //------------------------------------------------------------------- - // called at the beginning of a timestep - void ATC_Transfer::pre_init_integrate() - { - ATC_Method::pre_init_integrate(); - } - - //------------------------------------------------------------------- - // called at the beginning of second half timestep - // REFACTOR move this to post_neighbor - void ATC_Transfer::pre_final_integrate() - { - // update time - update_time(); // time uses step if dt = 0 - - - - if ( neighborReset_ && sample_now() ) { - if (! kernelOnTheFly_ ) { - if (!moleculeIds_.empty()) compute_kernel_matrix_molecule(); //KKM add - } - neighborReset_ = false; - } - } - - //------------------------------------------------------------------- - // called at the end of second half timestep - void ATC_Transfer::post_final_integrate() - { - // compute spatially smoothed quantities - double dt = lammpsInterface_->dt(); - if ( sample_now() ) { - - bool needsBond = (! bondOnTheFly_ ) && - (fieldFlags_(STRESS) - || fieldFlags_(ESHELBY_STRESS) - || fieldFlags_(HEAT_FLUX)); - - if ( needsBond ) { - if (pairMap_->need_reset()) { -// ATC::LammpsInterface::instance()->print_msg("Recomputing bond matrix due to atomReset_ value"); - compute_bond_matrix(); - } - } - time_filter_pre (dt); - compute_fields(); - time_filter_post(dt); - lammpsInterface_->computes_addstep(lammpsInterface_->ntimestep()+sampleFrequency_); - } - - // output - if ( output_now() && !outputStepZero_ ) output(); - outputStepZero_ = false; - - //ATC_Method::post_final_integrate(); - - } - - //------------------------------------------------------------------- - void ATC_Transfer::compute_bond_matrix() - { - bondMatrix_->reset(); - } - //------------------------------------------------------------------- - void ATC_Transfer::compute_fields() - { - - // keep per-atom computes fresh. JAZ and REJ not sure why; - // need to confer with JAT. (JAZ, 4/5/12) - interscaleManager_.lammps_force_reset(); - - // (1) direct quantities - for(int i=0; i < numFields_; ++i) { - FieldName index = indices_[i]; - if (fieldFlags_(index)) { - DENS_MAT & data(hardyData_[field_to_string(index)].set_quantity()); - data = (outputFields_[index])->quantity(); - } - } - - if (fieldFlags_(STRESS)) - compute_stress(hardyData_["stress"].set_quantity()); - if (fieldFlags_(HEAT_FLUX)) - compute_heatflux(hardyData_["heat_flux"].set_quantity()); -// molecule data - if (fieldFlags_(DIPOLE_MOMENT)) - compute_dipole_moment(hardyData_["dipole_moment"].set_quantity()); - if (fieldFlags_(QUADRUPOLE_MOMENT)) - compute_quadrupole_moment(hardyData_["quadrupole_moment"].set_quantity()); - if (fieldFlags_(DISLOCATION_DENSITY)) - compute_dislocation_density(hardyData_["dislocation_density"].set_quantity()); - - // (2) derived quantities - // compute: gradients - if (gradFlags_.has_member(true)) { - for(int index=0; index < NUM_TOTAL_FIELDS; ++index) { - if (gradFlags_(index)) { - string field= field_to_string((FieldName) index); - string grad_field = field + "_gradient"; - if (hardyData_.find(field) == hardyData_.end() ) { - throw ATC_Error("field " + field + " needs to be defined for gradient"); - } - gradient_compute(hardyData_[field].quantity(), hardyData_[grad_field].set_quantity()); - } - } - } - // compute: eshelby stress - if (fieldFlags_(ESHELBY_STRESS)) { - { - compute_eshelby_stress(hardyData_["eshelby_stress"].set_quantity(), - hardyData_["internal_energy"].quantity(), - hardyData_["stress"].quantity(), - hardyData_["displacement_gradient"].quantity()); - } - } - if (fieldFlags_(CAUCHY_BORN_ESHELBY_STRESS)) { - DENS_MAT & H = hardyData_["displacement_gradient"].set_quantity(); - DENS_MAT E(H.nRows(),1); - ATOMIC_DATA::const_iterator tfield = hardyData_.find("temperature"); - const DENS_MAT *temp = tfield==hardyData_.end() ? nullptr : &((tfield->second).quantity()); - //DENS_MAT & T = hardyData_["temperature"]; - //cauchy_born_entropic_energy(H,E,T); E += hardyData_["internal_energy"]; - cauchy_born_energy(H, E, temp); - - compute_eshelby_stress(hardyData_["cauchy_born_eshelby_stress"].set_quantity(), - E,hardyData_["stress"].quantity(), - hardyData_["displacement_gradient"].quantity()); - } - // compute: cauchy born stress - if (fieldFlags_(CAUCHY_BORN_STRESS)) { - ATOMIC_DATA::const_iterator tfield = hardyData_.find("temperature"); - const DENS_MAT *temp = tfield==hardyData_.end() ? nullptr : &((tfield->second).quantity()); - cauchy_born_stress(hardyData_["displacement_gradient"].quantity(), - hardyData_["cauchy_born_stress"].set_quantity(), temp); - } - // compute: cauchy born energy - if (fieldFlags_(CAUCHY_BORN_ENERGY)) { - ATOMIC_DATA::const_iterator tfield = hardyData_.find("temperature"); - const DENS_MAT *temp = tfield==hardyData_.end() ? nullptr : &((tfield->second).quantity()); - cauchy_born_energy(hardyData_["displacement_gradient"].quantity(), - hardyData_["cauchy_born_energy"].set_quantity(), temp); - } - // 1st PK transformed to cauchy (lag) or cauchy transformed to 1st PK (eul) - if (fieldFlags_(TRANSFORMED_STRESS)) { - compute_transformed_stress(hardyData_["transformed_stress"].set_quantity(), - hardyData_["stress"].quantity(), - hardyData_["displacement_gradient"].quantity()); - } - if (fieldFlags_(VACANCY_CONCENTRATION)) { - compute_vacancy_concentration(hardyData_["vacancy_concentration"].set_quantity(), - hardyData_["displacement_gradient"].quantity(), - hardyData_["number_density"].quantity()); - } - if (fieldFlags_(ELECTRIC_POTENTIAL)) { - compute_electric_potential( - hardyData_[field_to_string(ELECTRIC_POTENTIAL)].set_quantity()); - } - // compute: rotation and/or stretch from deformation gradient - if (fieldFlags_(ROTATION) || fieldFlags_(STRETCH)) { - compute_polar_decomposition(hardyData_["rotation"].set_quantity(), - hardyData_["stretch"].set_quantity(), - hardyData_["displacement_gradient"].quantity()); - } - // compute: rotation and/or stretch from deformation gradient - if (fieldFlags_(CAUCHY_BORN_ELASTIC_DEFORMATION_GRADIENT)) { - compute_elastic_deformation_gradient2(hardyData_["elastic_deformation_gradient"].set_quantity(), - hardyData_["stress"].quantity(), - hardyData_["displacement_gradient"].quantity()); - } - - // (3) computes - lammpsInterface_->computes_clearstep(); - map ::const_iterator iter; - for (iter = computes_.begin(); iter != computes_.end(); iter++) { - string tag = iter->first; - COMPUTE_POINTER cmpt = lammpsInterface_->compute_pointer(tag); - int projection = iter->second; - int ncols = lammpsInterface_->compute_ncols_peratom(cmpt);; - DENS_MAT atomicData(nLocal_,ncols); - if (ncols == 1) { - double * atomData = lammpsInterface_->compute_vector_peratom(cmpt); - for (int i = 0; i < nLocal_; i++) { - int atomIdx = internalToAtom_(i); - atomicData(i,0) = atomData[atomIdx]; - } - } - else { - double ** atomData = lammpsInterface_->compute_array_peratom(cmpt); - for (int i = 0; i < nLocal_; i++) { - int atomIdx = internalToAtom_(i); - for (int k = 0; k < ncols; k++) { - atomicData(i,k) = atomData[atomIdx][k]; - } - } - } - // REFACTOR -- make dep manage - if (projection == NO_NORMALIZATION) { - project(atomicData,hardyData_[tag].set_quantity()); - } - else if (projection == VOLUME_NORMALIZATION) { - project_volume_normalized(atomicData,hardyData_[tag].set_quantity()); - } - else if (projection == NUMBER_NORMALIZATION) { - project_count_normalized(atomicData,hardyData_[tag].set_quantity()); - } - else if (projection == MASS_NORMALIZATION) { - throw ATC_Error("unimplemented normalization"); - } - else { - throw ATC_Error("unimplemented normalization"); - } -#ifdef ESHELBY_VIRIAL - if (tag == "virial" && fieldFlags_(ESHELBY_STRESS)) { - if (atomToElementMapType_ == LAGRANGIAN) { - DENS_MAT tmp = hardyData_[tag].quantity(); - DENS_MAT & myData(hardyData_[tag].set_quantity()); - myData.reset(nNodes_,FieldSizes[STRESS]); - DENS_MAT F(3,3),FT(3,3),FTINV(3,3),CAUCHY(3,3),PK1(3,3); - const DENS_MAT& H(hardyData_["displacement_gradient"].quantity()); - for (int k = 0; k < nNodes_; k++ ) { - vector_to_symm_matrix(k,tmp,CAUCHY); - vector_to_matrix(k,H,F); - F(0,0) += 1.0; F(1,1) += 1.0; F(2,2) += 1.0; - FT = F.transpose(); - FTINV = inv(FT); - - // volumes are already reference volumes. - PK1 = CAUCHY*FTINV; - matrix_to_vector(k,PK1,myData); - } - } - compute_eshelby_stress(hardyData_["eshelby_virial"].set_quantity(), - hardyData_["internal_energy"].quantity(),hardyData_[tag].quantity(), - hardyData_["displacement_gradient"].quantity()); - } -#endif - } - - }// end of compute_fields routine - - //------------------------------------------------------------------- - void ATC_Transfer::time_filter_pre(double dt) - { - sampleCounter_++; - string name; - double delta_t = dt*sampleFrequency_; - for(int index=0; index < NUM_TOTAL_FIELDS; ++index) { - if (fieldFlags_(index)) { - name = field_to_string((FieldName) index); - timeFilters_(index)->apply_pre_step1(filteredData_[name].set_quantity(), - hardyData_[name].quantity(), delta_t); - } - } - map ::const_iterator iter; - int index = NUM_TOTAL_FIELDS; - for (iter = computes_.begin(); iter != computes_.end(); iter++) { - string tag = iter->first; - timeFilters_(index)->apply_pre_step1(filteredData_[tag].set_quantity(), - hardyData_[tag].quantity(), delta_t); - index++; - } - } - - //------------------------------------------------------------------- - void ATC_Transfer::time_filter_post(double dt) - { - sampleCounter_++; - string name; - double delta_t = dt*sampleFrequency_; - for(int index=0; index < NUM_TOTAL_FIELDS; ++index) { - if (fieldFlags_(index)) { - name = field_to_string((FieldName) index); - timeFilters_(index)->apply_post_step2(filteredData_[name].set_quantity(), - hardyData_[name].quantity(), delta_t); - } - } - if (rateFlags_.has_member(true)) { - for(int index=0; index < NUM_TOTAL_FIELDS; ++index) { - if (rateFlags_(index)) { - string field= field_to_string((FieldName) index); - string rate_field = field + "_rate"; - timeFilters_(index)->rate(hardyData_[rate_field].set_quantity(), - filteredData_[field].quantity(), - hardyData_[field].quantity(), delta_t); - } - } - } - for(int index=0; index < NUM_TOTAL_FIELDS; ++index) { - if (rateFlags_(index)) { - name = field_to_string((FieldName) index); - string rate_field = name + "_rate"; - filteredData_[rate_field] = hardyData_[rate_field]; - } - if (gradFlags_(index)) { - name = field_to_string((FieldName) index); - string grad_field = name + "_gradient"; - filteredData_[grad_field] = hardyData_[grad_field]; - } - } - - // lists/accessing of fields ( & computes) - map ::const_iterator iter; - int index = NUM_TOTAL_FIELDS; - for (iter = computes_.begin(); iter != computes_.end(); iter++) { - string tag = iter->first; - timeFilters_(index)->apply_post_step2(filteredData_[tag].set_quantity(), - hardyData_[tag].quantity(), delta_t); -#ifdef ESHELBY_VIRIAL - if (tag == "virial" && fieldFlags_(ESHELBY_STRESS)) { - filteredData_["eshelby_virial"] = hardyData_["eshelby_virial"]; - } -#endif - index++; - } - } - - //------------------------------------------------------------------- - void ATC_Transfer::output() - { - feEngine_->departition_mesh(); - - for(int index=0; index < NUM_TOTAL_FIELDS; ++index) { - if (outputFlags_(index)) { - FieldName fName = (FieldName) index; - string name= field_to_string(fName); - fields_[fName] = filteredData_[name]; - } - } - - ATC_Method::output(); - if (lammpsInterface_->comm_rank() == 0) { - // data - OUTPUT_LIST output_data; -#ifdef REFERENCE_PE_OUTPUT - output_data["reference_potential_energy"] = nodalRefPotentialEnergy_->quantity(); -#endif - for(int index=0; index < NUM_TOTAL_FIELDS; ++index) { - if (outputFlags_(index)) { - string name= field_to_string((FieldName) index); - output_data[name] = & ( filteredData_[name].set_quantity()); - } - if (rateFlags_(index)) { - string name= field_to_string((FieldName) index); - string rate_name = name + "_rate"; - output_data[rate_name] = & ( filteredData_[rate_name].set_quantity()); - } - if (gradFlags_(index)) { - string name= field_to_string((FieldName) index); - string grad_name = name + "_gradient"; - output_data[grad_name] = & ( filteredData_[grad_name].set_quantity()); - } - } - - // lists/accessing of fields ( & computes) - map ::const_iterator iter; - for (iter = computes_.begin(); iter != computes_.end(); iter++) { - string tag = iter->first; - output_data[tag] = & ( filteredData_[tag].set_quantity()); -#ifdef ESHELBY_VIRIAL - if (tag == "virial" && fieldFlags_(ESHELBY_STRESS)) { - output_data["eshelby_virial"] = & ( filteredData_["eshelby_virial"].set_quantity() ); - } -#endif - } - - DENS_MAT nodalInverseVolumes = CLON_VEC(accumulantInverseVolumes_->quantity()); - output_data["NodalInverseVolumes"] = &nodalInverseVolumes; - - // output - feEngine_->write_data(output_index(), & output_data); - } - feEngine_->partition_mesh(); - } - -/////// ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - -/////// ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - //------------------------------------------------------------------- - // computes nodeData = N*atomData - void ATC_Transfer::project(const DENS_MAT & atomData, - DENS_MAT & nodeData) - { - if (! kernelOnTheFly_ ) { - nodeData.reset(nNodes_,atomData.nCols(),true); - DENS_MAT workNodeArray(nodeData.nRows(),nodeData.nCols()); - if (nLocal_>0) workNodeArray = (accumulant_->quantity()).transMat(atomData); - int count = nodeData.nRows()*nodeData.nCols(); - lammpsInterface_->allsum(workNodeArray.ptr(),nodeData.ptr(),count); - } - else { - compute_projection(atomData,nodeData); - } - } - - //------------------------------------------------------------------- - // computes nodeData = N*molData specially for molecules - void ATC_Transfer::project_molecule(const DENS_MAT & molData, - DENS_MAT & nodeData) - { - if (! kernelOnTheFly_ ) { - nodeData.reset(nNodes_,molData.nCols(),true); - DENS_MAT workNodeArray(nodeData.nRows(),nodeData.nCols()); - if (nLocal_>0) workNodeArray = (accumulantMol_->quantity()).transMat(molData); - int count = nodeData.nRows()*nodeData.nCols(); - lammpsInterface_->allsum(workNodeArray.ptr(),nodeData.ptr(),count); - } - else { - compute_projection(molData,nodeData); - } - } - - //------------------------------------------------------------------- - // computes nodeData = gradient of N*molData specially for molecules - void ATC_Transfer::project_molecule_gradient(const DENS_MAT & molData, - DENS_MAT & nodeData) - { - if (! kernelOnTheFly_ ) { - nodeData.reset(nNodes_,molData.nCols(),true); - DENS_MAT workNodeArray(nodeData.nRows(),nodeData.nCols()); - if (nLocal_>0) workNodeArray = (accumulantMolGrad_->quantity()).transMat(molData); - int count = nodeData.nRows()*nodeData.nCols(); - lammpsInterface_->allsum(workNodeArray.ptr(),nodeData.ptr(),count); - } - else { - compute_projection(molData,nodeData); - } - } - - //------------------------------------------------------------------- - // count normalized - void ATC_Transfer::project_count_normalized(const DENS_MAT & atomData, - DENS_MAT & nodeData) - { - DENS_MAT tmp; - project(atomData,tmp); - nodeData = (accumulantWeights_->quantity())*tmp; - } - - //------------------------------------------------------------------- - // volume normalized - void ATC_Transfer::project_volume_normalized(const DENS_MAT & atomData, - DENS_MAT & nodeData) - { - DENS_MAT tmp; - project(atomData,tmp); - nodeData = (accumulantInverseVolumes_->quantity())*tmp; - } - - //------------------------------------------------------------------- - // volume normalized molecule - void ATC_Transfer::project_volume_normalized_molecule(const DENS_MAT & molData, - DENS_MAT & nodeData) - { - DENS_MAT tmp; - project_molecule(molData,tmp); - nodeData = (accumulantInverseVolumes_->quantity())*tmp; - } - - //------------------------------------------------------------------- - // volume normalized molecule_gradient - void ATC_Transfer::project_volume_normalized_molecule_gradient(const DENS_MAT & molData, - DENS_MAT & nodeData) - { - DENS_MAT tmp; - project_molecule_gradient(molData,tmp); - nodeData = (accumulantInverseVolumes_->quantity())*tmp; - } - - - //------------------------------------------------------------------- - void ATC_Transfer::gradient_compute(const DENS_MAT & inNodeData, - DENS_MAT & outNodeData) - { - int nrows = inNodeData.nRows(); - int ncols = inNodeData.nCols(); - outNodeData.reset(nrows,ncols*nsd_); - int index = 0; - for (int n = 0; n < ncols; n++) { //output v1,1 v1,2 v1,3 ... - for (int m = 0; m < nsd_; m++) { - CLON_VEC inData(inNodeData,CLONE_COL,n); - CLON_VEC outData(outNodeData,CLONE_COL,index); - outData = (*((gradientMatrix_->quantity())[m]))*inData; - ++index; - } - } - } - - - - //------------------------------------------------------------------- - void ATC_Transfer::compute_force_matrix() - { - atomicForceMatrix_ = pairVirial_->quantity(); - } - - //------------------------------------------------------------------- - // computes "virial" part of heat flux - // This is correct ONLY for pair potentials. - void ATC_Transfer::compute_heat_matrix() - { - atomicHeatMatrix_ = pairHeatFlux_->quantity(); - } - - //------------------------------------------------------------------- - // set xPointer_ to xref or xatom depending on Lagrangian/Eulerian analysis - void ATC_Transfer::set_xPointer() - { - xPointer_ = xref_; - if (atomToElementMapType_ == EULERIAN) { - xPointer_ = lammpsInterface_->xatom(); - } - } - - //------------------------------------------------------------------- -// SOON TO BE OBSOLETE - // check consistency of fieldFlags_ - void ATC_Transfer::check_field_dependencies() - { - fieldFlags_ = outputFlags_; - if (fieldFlags_(TRANSFORMED_STRESS)) { - fieldFlags_(STRESS) = true; - fieldFlags_(DISPLACEMENT) = true; - } - if (fieldFlags_(ESHELBY_STRESS)) { - fieldFlags_(STRESS) = true; - fieldFlags_(INTERNAL_ENERGY) = true; - fieldFlags_(DISPLACEMENT) = true; - } - if (fieldFlags_(CAUCHY_BORN_STRESS) - || fieldFlags_(CAUCHY_BORN_ENERGY) - || fieldFlags_(CAUCHY_BORN_ESHELBY_STRESS) - || fieldFlags_(CAUCHY_BORN_ELASTIC_DEFORMATION_GRADIENT)) { - if (! (cauchyBornStress_) ) { - throw ATC_Error("can't compute cauchy-born stress w/o cauchy born model"); - } - } - if (fieldFlags_(CAUCHY_BORN_ELASTIC_DEFORMATION_GRADIENT)) { - fieldFlags_(STRESS) = true; - } - if (fieldFlags_(CAUCHY_BORN_STRESS) - || fieldFlags_(CAUCHY_BORN_ENERGY)) { - fieldFlags_(TEMPERATURE) = true; - fieldFlags_(DISPLACEMENT) = true; - } - if (fieldFlags_(CAUCHY_BORN_ESHELBY_STRESS)) { - fieldFlags_(TEMPERATURE) = true; - fieldFlags_(DISPLACEMENT) = true; - fieldFlags_(STRESS) = true; - } - if (fieldFlags_(VACANCY_CONCENTRATION)) { - fieldFlags_(DISPLACEMENT) = true; - fieldFlags_(NUMBER_DENSITY) = true; - } - if (fieldFlags_(INTERNAL_ENERGY)) { - fieldFlags_(POTENTIAL_ENERGY) = true; - fieldFlags_(THERMAL_ENERGY) = true; - } - if (fieldFlags_(ENERGY)) { - fieldFlags_(POTENTIAL_ENERGY) = true; - fieldFlags_(KINETIC_ENERGY) = true; - } - if (fieldFlags_(TEMPERATURE) || fieldFlags_(HEAT_FLUX) || - fieldFlags_(KINETIC_ENERGY) || fieldFlags_(THERMAL_ENERGY) || - fieldFlags_(ENERGY) || fieldFlags_(INTERNAL_ENERGY) || - fieldFlags_(KINETIC_ENERGY) || (fieldFlags_(STRESS) && - atomToElementMapType_ == EULERIAN) ) { - fieldFlags_(VELOCITY) = true; - fieldFlags_(MASS_DENSITY) = true; - } - - if (fieldFlags_(VELOCITY)) { - fieldFlags_(MASS_DENSITY) = true; - fieldFlags_(MOMENTUM) = true; - } - if (fieldFlags_(DISPLACEMENT)) { - fieldFlags_(MASS_DENSITY) = true; - } - if (fieldFlags_(TEMPERATURE) ) { - fieldFlags_(NUMBER_DENSITY) = true; - } - - if (fieldFlags_(ROTATION) || - fieldFlags_(STRETCH)) { - fieldFlags_(DISPLACEMENT) = true; - } - if (fieldFlags_(ESHELBY_STRESS) - || fieldFlags_(CAUCHY_BORN_STRESS) - || fieldFlags_(CAUCHY_BORN_ENERGY) - || fieldFlags_(CAUCHY_BORN_ESHELBY_STRESS) - || fieldFlags_(CAUCHY_BORN_ELASTIC_DEFORMATION_GRADIENT) - || fieldFlags_(VACANCY_CONCENTRATION) - || fieldFlags_(ROTATION) - || fieldFlags_(STRETCH) ) { - gradFlags_(DISPLACEMENT) = true; - } - - // check whether single_enable==0 for stress/heat flux calculation - if (fieldFlags_(STRESS) || fieldFlags_(HEAT_FLUX)) { - if (lammpsInterface_->single_enable()==0) { - throw ATC_Error("Calculation of stress field not possible with selected pair type."); - } - } - - } - -//============== THIN WRAPPERS ==================================== -// OBSOLETE -// HARDY COMPUTES -// ***************UNCONVERTED************************** - - //------------------------------------------------------------------- - // MOLECULE - //------------------------------------------------------------------- - void ATC_Transfer::compute_dipole_moment(DENS_MAT & dipole_moment) - { - const DENS_MAT & molecularVector(dipoleMoment_->quantity()); - project_volume_normalized_molecule(molecularVector,dipole_moment); // KKM add - // - } - //------------------------------------------------------------------- - void ATC_Transfer::compute_quadrupole_moment(DENS_MAT & quadrupole_moment) - { - const DENS_MAT & molecularVector(quadrupoleMoment_->quantity()); - project_volume_normalized_molecule_gradient(molecularVector,quadrupole_moment); // KKM add - // - } - //------------------------------------------------------------------- - void ATC_Transfer::compute_stress(DENS_MAT & stress) - { - // table of bond functions already calculated in initialize function - // get conversion factor for nktV to p units - double nktv2p = lammpsInterface_->nktv2p(); - - // calculate kinetic energy tensor part of stress for Eulerian analysis - if (atomToElementMapType_ == EULERIAN && nLocal_>0) { - compute_kinetic_stress(stress); - } - else { - // zero stress table for Lagrangian analysis or if nLocal_ = 0 - stress.zero(); - } - // add-in potential part of stress tensor - int nrows = stress.nRows(); - int ncols = stress.nCols(); - DENS_MAT local_potential_hardy_stress(nrows,ncols); - if (nLocal_>0) { - if (bondOnTheFly_) { - compute_potential_stress(local_potential_hardy_stress); - } - else { - // compute table of force & position dyad - compute_force_matrix(); - // calculate force part of stress tensor - local_potential_hardy_stress = atomicBondMatrix_*atomicForceMatrix_; - local_potential_hardy_stress *= 0.5; - } - } - // global summation of potential part of stress tensor - DENS_MAT potential_hardy_stress(nrows,ncols); - int count = nrows*ncols; - lammpsInterface_->allsum(local_potential_hardy_stress.ptr(), - potential_hardy_stress.ptr(), count); - stress += potential_hardy_stress; - stress = nktv2p*stress; - } - - //------------------------------------------------------------------- - // kinetic energy portion of stress - void ATC_Transfer::compute_kinetic_stress(DENS_MAT& stress) - { - const DENS_MAT& density = hardyData_["mass_density"].quantity(); - const DENS_MAT& velocity = hardyData_["velocity"].quantity(); - - int * type = lammpsInterface_->atom_type(); - double * mass = lammpsInterface_->atom_mass(); - double * rmass = lammpsInterface_->atom_rmass(); - double ** vatom = lammpsInterface_->vatom(); - double mvv2e = lammpsInterface_->mvv2e(); // [MV^2]-->[Energy] - - atomicTensor_.reset(nLocal_,6); - for (int i = 0; i < nLocal_; i++) { - int atomIdx = internalToAtom_(i); - double ma = mass ? mass[type[atomIdx]]: rmass[atomIdx]; - ma *= mvv2e; // convert mass to appropriate units - double* v = vatom[atomIdx]; - atomicTensor_(i,0) -= ma*v[0]*v[0]; - atomicTensor_(i,1) -= ma*v[1]*v[1]; - atomicTensor_(i,2) -= ma*v[2]*v[2]; - atomicTensor_(i,3) -= ma*v[0]*v[1]; - atomicTensor_(i,4) -= ma*v[0]*v[2]; - atomicTensor_(i,5) -= ma*v[1]*v[2]; - } - project_volume_normalized(atomicTensor_, stress); - - for (int i = 0; i < nNodes_; i++) { - double rho_i = mvv2e*density(i,0); - stress(i,0) += rho_i*velocity(i,0)*velocity(i,0); - stress(i,1) += rho_i*velocity(i,1)*velocity(i,1); - stress(i,2) += rho_i*velocity(i,2)*velocity(i,2); - stress(i,3) += rho_i*velocity(i,0)*velocity(i,1); - stress(i,4) += rho_i*velocity(i,0)*velocity(i,2); - stress(i,5) += rho_i*velocity(i,1)*velocity(i,2); - } - } - - //------------------------------------------------------------------- - void ATC_Transfer::compute_heatflux(DENS_MAT & flux) - { - // calculate kinetic part of heat flux - if (atomToElementMapType_ == EULERIAN && nLocal_>0) { - compute_kinetic_heatflux(flux); - } - else { - flux.zero(); // zero stress table for Lagrangian analysis - } - // add potential part of heat flux vector - int nrows = flux.nRows(); - int ncols = flux.nCols(); - DENS_MAT local_hardy_heat(nrows,ncols); - if (nLocal_>0) { - if (bondOnTheFly_) { - compute_potential_heatflux(local_hardy_heat); - } - else { - // calculate force/potential-derivative part of heat flux - compute_heat_matrix(); - local_hardy_heat = atomicBondMatrix_*atomicHeatMatrix_; - } - } - // global summation of potential part of heat flux vector - DENS_MAT hardy_heat(nrows,ncols); - int count = nrows*ncols; - lammpsInterface_->allsum(local_hardy_heat.ptr(), - hardy_heat.ptr(), count); - flux += hardy_heat; - } - - //------------------------------------------------------------------- - // compute kinetic part of heat flux - void ATC_Transfer::compute_kinetic_heatflux(DENS_MAT& flux) - { - const DENS_MAT& velocity = hardyData_["velocity"].quantity(); - const DENS_MAT& energy = hardyData_["mass_density"].quantity(); - const DENS_MAT& stress = hardyData_["stress"].quantity(); - - int * type = lammpsInterface_->atom_type(); - double * mass = lammpsInterface_->atom_mass(); - double * rmass = lammpsInterface_->atom_rmass(); - double ** vatom = lammpsInterface_->vatom(); - double mvv2e = lammpsInterface_->mvv2e(); - double * atomPE = lammpsInterface_->compute_pe_peratom(); - double atomKE, atomEnergy; - atomicVector_.reset(nLocal_,3); - for (int i = 0; i < nLocal_; i++) { - int atomIdx = internalToAtom_(i); - double ma = mass ? mass[type[atomIdx]]: rmass[atomIdx]; - ma *= mvv2e; // convert mass to appropriate units - double* v = vatom[atomIdx]; - atomKE = 0.0; - for (int k = 0; k < nsd_; k++) { atomKE += v[k]*v[k]; } - atomKE *= 0.5*ma; - atomEnergy = atomKE + atomPE[atomIdx]; - for (int j = 0; j < nsd_; j++) { - atomicVector_(i,j) += atomEnergy*v[j]; - } - } - project_volume_normalized(atomicVector_,flux); - - // - e^0_I v_I + \sigma^T_I v_I - for (int i = 0; i < nNodes_; i++) { - double e_i = energy(i,0); - flux(i,0) += (e_i + stress(i,0))*velocity(i,0) - + stress(i,3)*velocity(i,1)+ stress(i,4)*velocity(i,2); - flux(i,1) += (e_i + stress(i,1))*velocity(i,1) - + stress(i,3)*velocity(i,0)+ stress(i,5)*velocity(i,2); - flux(i,2) += (e_i + stress(i,2))*velocity(i,2) - + stress(i,4)*velocity(i,0)+ stress(i,5)*velocity(i,1); - } - } - //-------------------------------------------------------------------- - void ATC_Transfer::compute_electric_potential(DENS_MAT & phi) - { - // Poisson solve with insulating bcs - const DENS_MAT & rho = (restrictedCharge_->quantity()); - SPAR_MAT K; - feEngine_->stiffness_matrix(K); - double permittivity = lammpsInterface_->dielectric(); - permittivity *= LammpsInterface::instance()->epsilon0(); - K *= permittivity; - BC_SET bcs; - bcs.insert(pair(0,0)); - LinearSolver solver(K,bcs); - CLON_VEC x = column(phi,0); - CLON_VEC b = column(rho,0); - solver.solve(x,b); -//x.print("x:phi"); -//b.print("b:rho"); - //LinearSolver solver(K,AUTO_SOLVE,true); - } - //-------------------------------------------------------------------- - void ATC_Transfer::compute_vacancy_concentration(DENS_MAT & Cv, - const DENS_MAT & H, const DENS_MAT & /* rhoN */) - { - int * type = lammpsInterface_->atom_type(); - DENS_MAT new_rho(nNodes_,1); - DENS_MAT atomCnt(nLocal_,1); - double atomic_weight_sum = 0.0; - double site_weight_sum = 0.0; - int number_atoms = 0; - const DIAG_MAT & myAtomicWeights(atomVolume_->quantity()); - - for (int i = 0; i < nLocal_; i++) { - int atomIdx = internalToAtom_(i); - if (type[atomIdx] != 13) { - atomCnt(i,0) = myAtomicWeights(i,i); - atomic_weight_sum += myAtomicWeights(i,i); - number_atoms++; - } - site_weight_sum += myAtomicWeights(i,i); - } - project_volume_normalized(atomCnt, new_rho); - DENS_MAT F(3,3); - for (int i = 0; i < nNodes_; i++) { - if (atomToElementMapType_ == EULERIAN) { - // for Eulerian analysis: F = (1-H)^{-1} - DENS_MAT G(3,3); - vector_to_matrix(i,H,G); - G *= -1.; - G(0,0) += 1.0; G(1,1) += 1.0; G(2,2) += 1.0; - F = inv(G); - } - else if (atomToElementMapType_ == LAGRANGIAN) { - // for Lagrangian analysis: F = (1+H) - vector_to_matrix(i,H,F); - F(0,0) += 1.0; F(1,1) += 1.0; F(2,2) += 1.0; - } - double J = det(F); - double volume_per_atom = lammpsInterface_->volume_per_atom(); - J *= volume_per_atom; - Cv(i,0) = 1.0 - J*new_rho(i,0); - } - } - - //-------------------------------------------------------------------- - void ATC_Transfer::compute_eshelby_stress(DENS_MAT & M, - const DENS_MAT & E, const DENS_MAT & S, const DENS_MAT & H) - { - // eshelby stress:M, energy:E, stress:S, displacement gradient: H - // eshelby stress = W I - F^T.P = W I - C.S [energy] - // symmetric if isotropic S = a_0 I + a_1 C + a_2 C^2 - M.reset(nNodes_,FieldSizes[ESHELBY_STRESS]); - double nktv2p = lammpsInterface_->nktv2p(); - DENS_MAT P(3,3),F(3,3),FT(3,3),FTP(3,3),ESH(3,3); - for (int i = 0; i < nNodes_; i++) { - double W = E(i,0); - ESH.identity(); - ESH *= W; - - // copy to local - if (atomToElementMapType_ == LAGRANGIAN) { - // Stress notation convention:: 0:11 1:12 2:13 3:21 4:22 5:23 6:31 7:32 8:33 - vector_to_matrix(i,S,P); - - - vector_to_matrix(i,H,F); -#ifndef H_BASED - F(0,0) += 1.0; F(1,1) += 1.0; F(2,2) += 1.0; -#endif - FT = F.transpose(); - } - else if (atomToElementMapType_ == EULERIAN) { - vector_to_symm_matrix(i,S,P); - vector_to_matrix(i,H,F); - FT = F.transpose(); - } - FTP = (1.0/nktv2p)*FT*P; - ESH -= FTP; - if (atomToElementMapType_ == EULERIAN) { - // For Eulerian analysis, M = F^T*(w-H^T.CauchyStress) - DENS_MAT Q(3,3); - Q.identity(); - // Q stores (1-H) - Q -= FT.transpose(); - DENS_MAT F(3,3); - F = inv(Q); - FT = F.transpose(); - ESH = FT*ESH; - } - // copy to global - matrix_to_vector(i,ESH,M); - } - } - //--------------------------------------------------------------------------- - // Computes the Cauchy Born stress tensor, T given displacement gradient, H - // and optional temperature argument (passed by pointer), TEMP - //--------------------------------------------------------------------------- - void ATC_Transfer::cauchy_born_stress(const DENS_MAT &H, DENS_MAT &T, const DENS_MAT *temp) - { - FIELD_MATS uField; // uField should contain temperature. - DENS_MAT_VEC tField; - GRAD_FIELD_MATS hField; - DENS_MAT_VEC &h = hField[DISPLACEMENT]; - h.assign(nsd_, DENS_MAT(nNodes_,nsd_)); - tField.assign(nsd_, DENS_MAT(nNodes_,nsd_)); - // each row is the CB stress at a node stored in voigt form - T.reset(nNodes_,FieldSizes[CAUCHY_BORN_STRESS]); - const double nktv2p = lammpsInterface_->nktv2p(); - const double fact = -lammpsInterface_->mvv2e()*nktv2p; - - // reshape H (#nodes,9) into h [3](#nodes,3) displacement gradient - vector_to_dens_mat_vec(H,h); - - // if temperature is provided, then set it - if (temp) uField[TEMPERATURE] = *temp; - - // Computes the stress at each node. - cauchyBornStress_->stress(uField, hField, tField); - - // reshapes the stress, T to a (#node,6) DenseMatrix. - DENS_MAT S(nNodes_,6); - symm_dens_mat_vec_to_vector(tField,S); - S *= fact; - - // tField/S holds the 2nd P-K stress tensor. Transform to - // Cauchy for EULERIAN analysis, transform to 1st P-K - // for LAGRANGIAN analysis. - DENS_MAT PK2(3,3),G(3,3),F(3,3),FT(3,3),STRESS(3,3); - for (int i = 0; i < nNodes_; i++) { - - vector_to_symm_matrix(i,S,PK2); - - if (atomToElementMapType_ == EULERIAN) { - - // for Eulerian analysis: F = (1-H)^{-1} - vector_to_matrix(i,H,G); - G *= -1.; - - G(0,0) += 1.0; G(1,1) += 1.0; G(2,2) += 1.0; - F = inv(G); - FT = transpose(F); - double J = det(F); - STRESS = F*PK2*FT; - STRESS *= 1/J; - symm_matrix_to_vector(i,STRESS,T); - } - else{ - // for Lagrangian analysis: F = 1 + H - vector_to_matrix(i,H,F); - - F(0,0) += 1.0; F(1,1) += 1.0; F(2,2) += 1.0; - STRESS = F*PK2; - matrix_to_vector(i,STRESS,T); - } - - } - } - //--------------------------------------------------------------------------- - // Computes the Cauchy Born energy density, E given displacement gradient, H - // and optional temperature argument (passed by pointer), TEMP - //--------------------------------------------------------------------------- - void ATC_Transfer::cauchy_born_energy(const DENS_MAT &H, DENS_MAT &E, const DENS_MAT *temp) - { - FIELD_MATS uField; // uField should contain temperature. - GRAD_FIELD_MATS hField; - DENS_MAT_VEC &h = hField[DISPLACEMENT]; - h.assign(nsd_, DENS_MAT(nNodes_,nsd_)); - - // reshape H (#nodes,9) into h [3](#nodes,3) displacement gradient - vector_to_dens_mat_vec(H,h); - - // if temperature is provided, then set it - if (temp) uField[TEMPERATURE] = *temp; - - // Computes the free/potential energy at each node. - cauchyBornStress_->elastic_energy(uField, hField, E); - - // convert back to energy units for ( ATC coupling uses MLT units) - double mvv2e = lammpsInterface_->mvv2e(); // [MV^2]-->[Energy] - E *= mvv2e; - - // for Eulerian analysis, convert energy density to per-unit deformed volume - if (atomToElementMapType_ == EULERIAN) { - DENS_MAT G(3,3),F(3,3); - for (int i = 0; i < nNodes_; i++) { - // for Eulerian analysis: F = (1-H)^{-1} - vector_to_matrix(i,H,G); - G *= -1.; - - G(0,0) += 1.0; G(1,1) += 1.0; G(2,2) += 1.0; - F = inv(G); - double J = det(F); - E(i,0) *= 1/J; - } - } - // subtract zero point energy - if (nodalRefPotentialEnergy_) - E -= nodalRefPotentialEnergy_->quantity(); - } - //--------------------------------------------------------------------------- - // Computes the M/LH entropic energy density - //--------------------------------------------------------------------------- - void ATC_Transfer::cauchy_born_entropic_energy(const DENS_MAT &H, DENS_MAT &E, const DENS_MAT &T) - { - FIELD_MATS uField; // uField should contain temperature. - uField[TEMPERATURE] = T; - GRAD_FIELD_MATS hField; - DENS_MAT_VEC &h = hField[DISPLACEMENT]; - h.assign(nsd_, DENS_MAT(nNodes_,nsd_)); - - // reshape H (#nodes,9) into h [3](#nodes,3) displacement gradient - vector_to_dens_mat_vec(H,h); - - // Computes the free/potential energy at each node. - cauchyBornStress_->entropic_energy(uField, hField, E); - - // convert back to energy units for ( ATC coupling uses MLT units) - double mvv2e = lammpsInterface_->mvv2e(); // [MV^2]-->[Energy] - E *= mvv2e; - - // for Eulerian analysis, convert energy density to per-unit deformed volume - if (atomToElementMapType_ == EULERIAN) { - DENS_MAT G(3,3),F(3,3); - for (int i = 0; i < nNodes_; i++) { - // for Eulerian analysis: F = (1-H)^{-1} - vector_to_matrix(i,H,G); - G *= -1.; - - G(0,0) += 1.0; G(1,1) += 1.0; G(2,2) += 1.0; - F = inv(G); - double J = det(F); - E(i,0) *= 1/J; - } - } - - } - //-------------------------------------------------------------------- - void ATC_Transfer::compute_transformed_stress(DENS_MAT & stress, - const DENS_MAT & T, const DENS_MAT & H) - { - stress.reset(nNodes_,FieldSizes[TRANSFORMED_STRESS]); - DENS_MAT S(3,3),FT(3,3),P(3,3); - for (int i = 0; i < nNodes_; i++) { - if (atomToElementMapType_ == EULERIAN) { - vector_to_symm_matrix(i,T,P); - // for Eulerian analysis: F^T = (1-H)^{-T} - DENS_MAT G(3,3); - vector_to_matrix(i,H,G); - G *= -1.; - - G(0,0) += 1.0; G(1,1) += 1.0; G(2,2) += 1.0; - FT = inv(G.transpose()); - } - else{ - vector_to_matrix(i,T,P); - // for Lagrangian analysis: F^T = (1+H)^T - DENS_MAT F(3,3); - vector_to_matrix(i,H,F); - - F(0,0) += 1.0; F(1,1) += 1.0; F(2,2) += 1.0; - FT = F.transpose(); - } - // - double J = det(FT); - FT *= 1/J; - if (atomToElementMapType_ == EULERIAN) { - FT = inv(FT); - } - S = P*FT; - matrix_to_vector(i,S,stress); - } - } - //-------------------------------------------------------------------- - void ATC_Transfer::compute_polar_decomposition(DENS_MAT & rotation, - DENS_MAT & stretch, const DENS_MAT & H) - { - DENS_MAT F(3,3),R(3,3),U(3,3); - for (int i = 0; i < nNodes_; i++) { - vector_to_matrix(i,H,F); - F(0,0) += 1.0; F(1,1) += 1.0; F(2,2) += 1.0; - if (atomToElementMapType_ == EULERIAN) { - polar_decomposition(F,R,U,false); } // F = V R - else { - polar_decomposition(F,R,U); } // F = R U - // copy to local - if ( fieldFlags_(ROTATION) ) { - - matrix_to_vector(i,R,rotation); - } - if ( fieldFlags_(STRETCH) ) { - matrix_to_vector(i,U,stretch); - } - } - } - //-------------------------------------------------------------------- - void ATC_Transfer::compute_elastic_deformation_gradient(DENS_MAT & Fe, - const DENS_MAT & P, const DENS_MAT & H) - - { - // calculate Fe for every node - const double nktv2p = lammpsInterface_->nktv2p(); - const double fact = 1.0/ ( lammpsInterface_->mvv2e()*nktv2p ); - for (int i = 0; i < nNodes_; i++) { - DENS_VEC Pv = global_vector_to_vector(i,P); - Pv *= fact; - CBElasticTangentOperator tangent(cauchyBornStress_, Pv); - NonLinearSolver solver(&tangent); - DENS_VEC Fv = global_vector_to_vector(i,H); // pass in initial guess - add_identity_voigt_unsymmetric(Fv); - solver.solve(Fv); - vector_to_global_vector(i,Fv,Fe); - } - } - //-------------------------------------------------------------------- - void ATC_Transfer::compute_elastic_deformation_gradient2(DENS_MAT & Fe, - const DENS_MAT & P, const DENS_MAT & H) - { - // calculate Fe for every node - const double nktv2p = lammpsInterface_->nktv2p(); - const double fact = 1.0/ ( lammpsInterface_->mvv2e()*nktv2p ); - DENS_MAT F(3,3),R(3,3),U(3,3),PP(3,3),S(3,3); - for (int i = 0; i < nNodes_; i++) { - // get F = RU - vector_to_matrix(i,H,F); - F(0,0) += 1.0; F(1,1) += 1.0; F(2,2) += 1.0; - if (atomToElementMapType_ == EULERIAN) { - polar_decomposition(F,R,U,false); } // F = V R - else { - polar_decomposition(F,R,U); } // F = R U - // get S - vector_to_matrix(i,P,PP); - //S = PP*transpose(F); - S = inv(F)*PP; - - S += S.transpose(); S *= 0.5; // symmetrize - DENS_VEC Sv = to_voigt(S); - Sv *= fact; - // solve min_U || S - S_CB(U) || - CB2ndElasticTangentOperator tangent(cauchyBornStress_, Sv); - NonLinearSolver solver(&tangent); - //DENS_VEC Uv = to_voigt_unsymmetric(U); // pass in initial guess - DENS_VEC Uv = to_voigt(U); // pass in initial guess - //DENS_VEC Uv(6); Uv(0)=1;Uv(1)=1;Uv(2)=1;Uv(3)=0;Uv(4)=0;Uv(5)=0; - solver.solve(Uv); - DENS_MAT Ue = from_voigt(Uv); - DENS_MAT FFe = R*Ue; - matrix_to_vector(i,FFe,Fe); - } - } -// =========== Analytical solutions ========================== -} // end namespace ATC - - diff --git a/lib/atc/ATC_Transfer.h b/lib/atc/ATC_Transfer.h deleted file mode 100644 index 021b549fb65..00000000000 --- a/lib/atc/ATC_Transfer.h +++ /dev/null @@ -1,256 +0,0 @@ -/** ATC_Transfer : coarse-graining methods */ -#ifndef ATC_TRANSFER_H -#define ATC_TRANSFER_H - -// ATC headers -#include "ATC_Method.h" -#include "MoleculeSet.h" -#include "AtomToMoleculeTransfer.h" - -// Other headers -#include -#include -#include - -namespace ATC { - -// Forward declarations -class FE_Engine; -class StressCauchyBorn; -class TimeFilter; - -class ATC_Transfer : public ATC_Method { - - public: - - // constructor - ATC_Transfer(std::string groupName, - double **& perAtomArray, - LAMMPS_NS::Fix * thisFix, - std::string matParamFile = "none"); - - // destructor - virtual ~ATC_Transfer(); - - /** parser/modifier */ - virtual bool modify(int narg, char **arg); - - /** pre time integration */ - virtual void initialize(); - - /** post time integration */ - virtual void finish(); - - /** first time substep routines */ - virtual void pre_init_integrate(); - - /** second time substep routine */ - virtual void pre_final_integrate(); - virtual void post_final_integrate(); - - /** communication routines */ - virtual void pre_neighbor() {ATC_Method::pre_neighbor(); neighborReset_ = true;}; - - /** output function */ - virtual void output(); - - /** external access to hardy data and other information*/ - const DENS_MAT * hardy_data(std::string field) { return &hardyData_[field].quantity(); } - - protected: - - /** pointer to position data : either x_reference or x_current */ - double ** xPointer_; - - /** data */ - TAG_FIELDS hardyData_; - SmallMoleculeSet * smallMoleculeSet_; // KKM add - SmallMoleculeCentroid * moleculeCentroid_; // KKM add - SmallMoleculeDipoleMoment * dipoleMoment_; // KKM add - SmallMoleculeQuadrupoleMoment * quadrupoleMoment_; // KKM add - /** container for dependency managed data */ - std::vector < DENS_MAN * > outputFields_; - - std::map < std::string, DENS_MAN * > outputFieldsTagged_; - - DENS_MAN * restrictedCharge_; // WIP/TEMP - - /** work space */ - DENS_MAT atomicScalar_; - DENS_MAT atomicVector_; - DENS_MAT atomicTensor_; - - /** calculation flags */ - Array fieldFlags_; - Array outputFlags_; - Array gradFlags_; - Array rateFlags_; - std::map computes_; - bool outputStepZero_; - - /** check whether atoms have shifted box or element or neighbors changed */ - bool neighborReset_; - - //--------------------------------------------------------------- - /** initialization routines */ - //--------------------------------------------------------------- - /** gets baseline data from continuum model */ - virtual void set_continuum_data(); - /** sets up all data necessary to define the computational geometry */ - virtual void set_computational_geometry(); - /** sets up accumulant & interpolant */ - virtual void construct_interpolant(); - /** constructs all data which is updated with time integration, i.e. fields */ - virtual void construct_time_integration_data(); - /** create methods, e.g. time integrators, filters */ - virtual void construct_methods(); - /** set up data which is dependency managed */ - virtual void construct_transfers(); - /** sets up mol transfers */ - virtual void construct_molecule_transfers(); - - /** compute atom to nodal quantities */ -// OBSOLETE - void compute_energy(DENS_MAT & energy); - void compute_internal_energy(DENS_MAT & energy); - void compute_stress(DENS_MAT & stress); - void compute_heatflux(DENS_MAT & flux); - /** derived quantities: compute nodal to nodal quantities */ - void compute_eshelby_stress(DENS_MAT & eshebly_stress, - const DENS_MAT & energy, const DENS_MAT & stress, - const DENS_MAT & displacement_gradient); - void cauchy_born_stress(const DENS_MAT &dudx, DENS_MAT &T, const DENS_MAT *temp=0); - void cauchy_born_energy(const DENS_MAT &dudx, DENS_MAT &T, const DENS_MAT *temp=0); - void cauchy_born_entropic_energy(const DENS_MAT &dudx, DENS_MAT &E, const DENS_MAT & T); - void compute_transformed_stress(DENS_MAT & stress, - const DENS_MAT & T, const DENS_MAT & displacement_gradient); - void compute_polar_decomposition(DENS_MAT & rotation, - DENS_MAT & stretch, const DENS_MAT & displacement_gradient); - void compute_elastic_deformation_gradient(DENS_MAT & elastic_def_grad, - const DENS_MAT & stress, const DENS_MAT & displacement_gradient); - void compute_elastic_deformation_gradient2(DENS_MAT & elastic_def_grad, - const DENS_MAT & stress, const DENS_MAT & displacement_gradient); - /** hybrid computes? */ - void compute_electric_potential(DENS_MAT & electric_potential); - void compute_vacancy_concentration(DENS_MAT & vacancy_concentration, - const DENS_MAT & displacement_gradient, - const DENS_MAT & number_density); - /** calculate kinetic part of stress */ - virtual void compute_kinetic_stress(DENS_MAT& stress); - /** calculate stress on-the-fly */ - virtual void compute_potential_stress(DENS_MAT& stress) = 0; - /** calculate kinetic part of heat flux */ - virtual void compute_kinetic_heatflux(DENS_MAT& flux); - /** calculate force part of the heat flux on-the-fly */ - virtual void compute_potential_heatflux(DENS_MAT& flux) = 0; - /** compute molecule to nodal quantities */ - void compute_dipole_moment(DENS_MAT & dipole_moment); - void compute_quadrupole_moment(DENS_MAT & quadrupole_moment); - - /** calculate dislocation density tensor from DXA output */ - virtual void compute_dislocation_density(DENS_MAT & dislocation_density) = 0; - - /** compute smooth fields */ - void compute_fields(void); - void time_filter_pre (double dt); - void time_filter_post(double dt); - - /** mapping of atomic pairs to pair index value */ - class PairMap * pairMap_; - class BondMatrix * bondMatrix_; - class PairVirial * pairVirial_; - class PairPotentialHeatFlux * pairHeatFlux_; - - /** routine to calculate matrix of force & position dyads */ - void compute_force_matrix(); - - /** routine to calculate matrix of heat flux vector components */ - void compute_heat_matrix(); - - /** routine to calculate matrix of kernel functions */ - virtual void compute_kernel_matrix_molecule() = 0; //KKM add - - /** calculate projection on the fly*/ - // REFACTOR use AtfKernelFunctionRestriction and derivatives - virtual void compute_projection(const DENS_MAT & atomData, - DENS_MAT & nodeData) = 0; - - /** routine to calculate matrix of bond functions */ - virtual void compute_bond_matrix(); - - /** routine to set xPointer to xref or xatom */ - void set_xPointer(); - - /** number of atom types */ - int nTypes_; - - /** project : given w_\alpha, - w_I = \sum_\alpha N_{I\alpha} w_\alpha */ - // REFACTOR AtfShapeFunctionRestriction - void project(const DENS_MAT & atomData, - DENS_MAT & nodeData); - void project_molecule(const DENS_MAT & molData, - DENS_MAT & nodeData); //KKM add - void project_molecule_gradient(const DENS_MAT & molData, - DENS_MAT & nodeData); //KKM add - - /** project (number density): given w_\alpha, - w_I = \sum_\alpha N_{I\alpha} w_\alpha */ - // REFACTOR AtfNodeWeightedShapeFunctionRestriction - void project_count_normalized(const DENS_MAT & atomData, - DENS_MAT & nodeData); - - /** hardy_project (volume density): given w_\alpha, - w_I = 1/\Omega_I \sum_\alpha N_{I\alpha} w_\alpha - where \Omega_I = \int_{support region of node I} N_{I} dV */ - // REFACTOR AtfNodeWeightedShapeFunctionRestriction - void project_volume_normalized(const DENS_MAT & atomData, - DENS_MAT & nodeData); - void project_volume_normalized_molecule(const DENS_MAT & molData, - DENS_MAT & nodeData); // KKM add - void project_volume_normalized_molecule_gradient(const DENS_MAT & molData, - DENS_MAT & nodeData); // KKM add - - - /** gradient_compute: given w_I, - w_J = \sum_I N_I'{xJ} \dyad w_I - where N_I'{xJ} is the gradient of the normalized - shape function of node I evaluated at node J */ - // REFACTOR MatToGradBySparse - void gradient_compute(const DENS_MAT & inNodeData, - DENS_MAT & outNodeData); - - int nNodesGlobal_; - int nComputes_; - - /** workset data */ - VectorDependencyManager * gradientMatrix_; - - - SPAR_MAT atomicBondMatrix_; - DENS_MAT atomicForceMatrix_; - DENS_MAT atomicHeatMatrix_; - - /** use pair/bond forces */ - bool hasPairs_; - bool hasBonds_; - - /** need to reset kernel function and bond matrix */ - bool resetKernelFunction_; - - /** use "exact" serial mode when using DXA to compute dislocation densities */ - bool dxaExactMode_; - - /** a continuum model to compare to and/or estimate quantities */ - StressCauchyBorn * cauchyBornStress_; - - Array timeFilters_; - - /** check consistency of fieldFlags_ */ - void check_field_dependencies(); - -}; - -}; - -#endif diff --git a/lib/atc/ATC_TransferKernel.cpp b/lib/atc/ATC_TransferKernel.cpp deleted file mode 100644 index 61dd8fbade8..00000000000 --- a/lib/atc/ATC_TransferKernel.cpp +++ /dev/null @@ -1,485 +0,0 @@ -// ATC headers -#include "ATC_TransferKernel.h" -#include "ATC_Error.h" -#include "FE_Engine.h" -#include "KernelFunction.h" -#include "LammpsInterface.h" -#include "Quadrature.h" -#include "PerPairQuantity.h" -#include "Stress.h" -#ifdef HAS_DXA -#include "DislocationExtractor.h" -#endif - -// Other Headers -#include -#include -#include -#include -#include -#include - -using namespace std; - -namespace ATC { - -using ATC_Utility::to_string; - - ATC_TransferKernel::ATC_TransferKernel(string groupName, - double **& perAtomArray, - LAMMPS_NS::Fix * thisFix, - string matParamFile) - : ATC_Transfer(groupName,perAtomArray,thisFix,matParamFile) - { - kernelBased_ = true; - } - - //------------------------------------------------------------------- - ATC_TransferKernel::~ATC_TransferKernel() - { - } - - //------------------------------------------------------------------- - bool ATC_TransferKernel::modify(int narg, char **arg) - { - bool match = false; - - /*! \page man_hardy_kernel fix_modify AtC kernel - \section syntax - fix_modify AtC kernel - - type (keyword) = step, cell, cubic_bar, cubic_cylinder, cubic_sphere, - quartic_bar, quartic_cylinder, quartic_sphere \n - - parameters :\n - step = radius (double) \n - cell = hx, hy, hz (double) or h (double) \n - cubic_bar = half-width (double) \n - cubic_cylinder = radius (double) \n - cubic_sphere = radius (double) \n - quartic_bar = half-width (double) \n - quartic_cylinder = radius (double) \n - quartic_sphere = radius (double) \n - \section examples - fix_modify AtC kernel cell 1.0 1.0 1.0 \n - fix_modify AtC kernel quartic_sphere 10.0 - \section description - - \section restrictions - Must be used with the hardy AtC fix \n - For bar kernel types, half-width oriented along x-direction \n - For cylinder kernel types, cylindrical axis is assumed to be in z-direction \n - ( see \ref man_fix_atc ) - \section related - \section default - No default - */ - - // no match, call base class parser - if (!match) { - match = ATC_Transfer::modify(narg, arg); - } - - return match; - - } - - //------------------------------------------------------------------- - void ATC_TransferKernel::compute_kernel_matrix_molecule() // KKM add - { - int nLocalMol = smallMoleculeSet_->local_molecule_count(); - if (nLocal_>0) { - SPAR_MAT & N(kernelAccumulantMol_.set_quantity()); - N.reset(nLocalMol,nNodes_); - SPAR_MAT & dN(kernelAccumulantMolGrad_.set_quantity()); - dN.reset(nLocalMol,nNodes_); - DENS_VEC derivKer(nsd_); - DENS_VEC xI(nsd_),xm(nsd_),xmI(nsd_); - const DENS_MAT & centroidMolMatrix(moleculeCentroid_->quantity()); - ATC::LammpsInterface::instance()->stream_msg_once("computing kernel matrix molecule ",true,false); - int heartbeatFreq = (nNodes_ <= 10 ? 1 : (int) nNodes_ / 10); - for (int i = 0; i < nNodes_; i++) { - if (i % heartbeatFreq == 0 ) { - ATC::LammpsInterface::instance()->stream_msg_once(".",false,false); - } - xI = (feEngine_->fe_mesh())->nodal_coordinates(i); - for (int j = 0; j < nLocalMol; j++) { - for (int k = 0; k < nsd_; k++) { - xm(k) = centroidMolMatrix(j,k); - } - xmI = xm - xI; - lammpsInterface_->periodicity_correction(xmI.ptr()); - double val = kernelFunction_->value(xmI); - if (val > 0) N.add(j,i,val); - kernelFunction_->derivative(xmI,derivKer); - double val_grad = derivKer(2); - if (val_grad!= 0) dN.add(j,i,val_grad); - } - } - // reset kernelShpFunctions with the weights of molecules on processors - DENS_VEC fractions(N.nRows()); - DENS_VEC fractions_deriv(dN.nRows()); - for (int i = 0; i < nLocalMol; i++) { - fractions(i) = smallMoleculeSet_->local_fraction(i); - } - N.row_scale(fractions); - N.compress(); - dN.row_scale(fractions); - dN.compress(); - if (lammpsInterface_->rank_zero()) { - ATC::LammpsInterface::instance()->stream_msg_once("done",false,true); - } - } - } - - //------------------------------------------------------------------- - void ATC_TransferKernel::compute_projection(const DENS_MAT & atomData, - DENS_MAT & nodeData) - { - DENS_MAT workNodeArray(nNodes_, atomData.nCols()); - workNodeArray.zero(); - nodeData.reset(workNodeArray.nRows(),workNodeArray.nCols()); - nodeData.zero(); - - if (nLocal_>0) { - set_xPointer(); - DENS_VEC xI(nsd_),xa(nsd_),xaI(nsd_); - double val; - for (int i = 0; i < nNodes_; i++) { - xI = (feEngine_->fe_mesh())->nodal_coordinates(i); - for (int j = 0; j < nLocal_; j++) { - int lammps_j = internalToAtom_(j); - xa.copy(xPointer_[lammps_j],3); - xaI = xa - xI; - lammpsInterface_->periodicity_correction(xaI.ptr()); - val = kernelFunction_->value(xaI); - if (val > 0) { - for (int k=0; k < atomData.nCols(); k++) { - workNodeArray(i,k) += val*atomData(j,k); - } - } - } - } - } - - // accumulate across processors - int count = workNodeArray.nRows()*workNodeArray.nCols(); - lammpsInterface_->allsum(workNodeArray.ptr(),nodeData.ptr(),count); - } - - - //------------------------------------------------------------------- - void ATC_TransferKernel::compute_bond_matrix() - { - atomicBondMatrix_=bondMatrix_->quantity(); - } - - //------------------------------------------------------------------- - // on-the-fly calculation of stress - void ATC_TransferKernel::compute_potential_stress(DENS_MAT& stress) - { - set_xPointer(); - stress.zero(); - // neighbor lists - int *numneigh = lammpsInterface_->neighbor_list_numneigh(); - int **firstneigh = lammpsInterface_->neighbor_list_firstneigh(); - double ** xatom = lammpsInterface_->xatom(); - double lam1,lam2; - double bond_value; - // process differently for mesh vs translation-invariant kernels - ATC::LammpsInterface::instance()->stream_msg_once("computing potential stress: ",true,false); - int heartbeatFreq = (nNodes_ <= 10 ? 1 : (int) nNodes_ / 10); - // "normal" kernel functions - DENS_VEC xa(nsd_),xI(nsd_),xaI(nsd_),xb(nsd_),xbI(nsd_),xba(nsd_); - double kernel_inv_vol = kernelFunction_->inv_vol(); - for (int i = 0; i < nNodes_; i++) { - if (i % heartbeatFreq == 0 ) { - ATC::LammpsInterface::instance()->stream_msg_once(".",false,false); - } - // point - xI = (feEngine_->fe_mesh())->nodal_coordinates(i); - if (!kernelFunction_->node_contributes(xI)) { - continue; - } - int inode = i; - for (int j = 0; j < nLocal_; j++) { - // second (neighbor) atom location - int lammps_j = internalToAtom_(j); - xa.copy(xPointer_[lammps_j],3); - // difference vector - xaI = xa - xI; - lammpsInterface_->periodicity_correction(xaI.ptr()); - for (int k = 0; k < numneigh[lammps_j]; ++k) { - int lammps_k = firstneigh[lammps_j][k]; - // first atom location - xb.copy(xPointer_[lammps_k],3); - // difference vector - xba = xb - xa; - xbI = xba + xaI; - kernelFunction_->bond_intercepts(xaI,xbI,lam1,lam2); - // compute virial - if (lam1 < lam2) { - bond_value - = kernel_inv_vol*(kernelFunction_->bond(xaI,xbI,lam1,lam2)); - double delx = xatom[lammps_j][0] - xatom[lammps_k][0]; - double dely = xatom[lammps_j][1] - xatom[lammps_k][1]; - double delz = xatom[lammps_j][2] - xatom[lammps_k][2]; - double rsq = delx*delx + dely*dely + delz*delz; - double fforce = 0; - lammpsInterface_->pair_force(lammps_j,lammps_k,rsq,fforce); - fforce *= 0.5; // dbl count - if (atomToElementMapType_ == LAGRANGIAN) { - double delX = xref_[lammps_j][0] - xref_[lammps_k][0]; - double delY = xref_[lammps_j][1] - xref_[lammps_k][1]; - double delZ = xref_[lammps_j][2] - xref_[lammps_k][2]; - stress(inode,0) +=-delx*fforce*delX*bond_value; - stress(inode,1) +=-delx*fforce*delY*bond_value; - stress(inode,2) +=-delx*fforce*delZ*bond_value; - stress(inode,3) +=-dely*fforce*delX*bond_value; - stress(inode,4) +=-dely*fforce*delY*bond_value; - stress(inode,5) +=-dely*fforce*delZ*bond_value; - stress(inode,6) +=-delz*fforce*delX*bond_value; - stress(inode,7) +=-delz*fforce*delY*bond_value; - stress(inode,8) +=-delz*fforce*delZ*bond_value; - } - else { //EULERIAN - stress(inode,0) +=-delx*delx*fforce*bond_value; - stress(inode,1) +=-dely*dely*fforce*bond_value; - stress(inode,2) +=-delz*delz*fforce*bond_value; - stress(inode,3) +=-delx*dely*fforce*bond_value; - stress(inode,4) +=-delx*delz*fforce*bond_value; - stress(inode,5) +=-dely*delz*fforce*bond_value; - } - } - } - } - } - ATC::LammpsInterface::instance()->stream_msg_once("done",false,true); - } - - //------------------------------------------------------------------- - // on-the-fly calculation of the heat flux - void ATC_TransferKernel::compute_potential_heatflux(DENS_MAT& flux) - { - set_xPointer(); - flux.zero(); - // neighbor lists - int *numneigh = lammpsInterface_->neighbor_list_numneigh(); - int **firstneigh = lammpsInterface_->neighbor_list_firstneigh(); - double ** xatom = lammpsInterface_->xatom(); - double ** vatom = lammpsInterface_->vatom(); - - double lam1,lam2; - double bond_value; - // process differently for mesh vs translation-invariant kernels - // "normal" kernel functions - DENS_VEC xa(nsd_),xI(nsd_),xaI(nsd_),xb(nsd_),xbI(nsd_),xba(nsd_); - double kernel_inv_vol = kernelFunction_->inv_vol(); - for (int i = 0; i < nNodes_; i++) { - int inode = i; - // point - xI = (feEngine_->fe_mesh())->nodal_coordinates(i); - if (!kernelFunction_->node_contributes(xI)) { - continue; - } - for (int j = 0; j < nLocal_; j++) { - int lammps_j = internalToAtom_(j); - xa.copy(xPointer_[lammps_j],3); - // difference vector - xaI = xa - xI; - lammpsInterface_->periodicity_correction(xaI.ptr()); - for (int k = 0; k < numneigh[lammps_j]; ++k) { - int lammps_k = firstneigh[lammps_j][k]; - // first atom location - xb.copy(xPointer_[lammps_k],3); - // difference vector - xba = xb - xa; - xbI = xba + xaI; - kernelFunction_->bond_intercepts(xaI,xbI,lam1,lam2); - // compute virial - if (lam1 < lam2) { - bond_value - = kernel_inv_vol*(kernelFunction_->bond(xaI,xbI,lam1,lam2)); - double delx = xatom[lammps_j][0] - xatom[lammps_k][0]; - double dely = xatom[lammps_j][1] - xatom[lammps_k][1]; - double delz = xatom[lammps_j][2] - xatom[lammps_k][2]; - double rsq = delx*delx + dely*dely + delz*delz; - double fforce = 0; - lammpsInterface_->pair_force(lammps_j,lammps_k,rsq,fforce); - fforce *= 0.5; // dbl count - double * v = vatom[lammps_j]; - fforce *= (delx*v[0] + dely*v[1] + delz*v[2]); - if (atomToElementMapType_ == LAGRANGIAN) { - double delX = xref_[lammps_j][0] - xref_[lammps_k][0]; - double delY = xref_[lammps_j][1] - xref_[lammps_k][1]; - double delZ = xref_[lammps_j][2] - xref_[lammps_k][2]; - flux(inode,0) +=fforce*delX*bond_value; - flux(inode,1) +=fforce*delY*bond_value; - flux(inode,2) +=fforce*delZ*bond_value; - } - else { // EULERIAN - flux(inode,0) +=fforce*delx*bond_value; - flux(inode,1) +=fforce*dely*bond_value; - flux(inode,2) +=fforce*delz*bond_value; - } - } - } - } - } - } - - //------------------------------------------------------------------- - // calculation of the dislocation density tensor - void ATC_TransferKernel::compute_dislocation_density(DENS_MAT & A) - { - A.reset(nNodes_,9); -#ifdef HAS_DXA - double cnaCutoff = lammpsInterface_->near_neighbor_cutoff(); - // Extract dislocation lines within the processor's domain. - DXADislocationExtractor extractor(lammpsInterface_->lammps_pointer(),dxaExactMode_); - extractor.extractDislocations(lammpsInterface_->neighbor_list(), cnaCutoff); - - // Calculate scalar dislocation density and density tensor. - double dislocationDensity = 0.0; - double dislocationDensityTensor[9] = {0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0}; - - - const std::vector& segments = extractor.getSegments(); - int localNumberLines = (int) segments.size(); - int totalNumberLines; - lammpsInterface_->int_allsum(&localNumberLines,&totalNumberLines,1); - if (totalNumberLines == 0) { - ATC::LammpsInterface::instance()->print_msg_once("no dislocation lines found"); - return; - } - - // for output - int nPt = 0, nSeg = 0; - for(unsigned segmentIndex = 0; segmentIndex < segments.size(); segmentIndex++) { - DislocationSegment* segment = segments[segmentIndex]; - const std::deque& line = segment->line; - nPt += line.size(); - nSeg += line.size()-1; - } - - DENS_MAT segCoor(3,nPt); - Array2D segConn(2,nSeg); - DENS_MAT segBurg(nPt,3); - - - DENS_MAT local_A(nNodes_,9); - local_A.zero(); - DENS_VEC xa(nsd_),xI(nsd_),xaI(nsd_),xb(nsd_),xbI(nsd_),xba(nsd_); - double kernel_inv_vol = kernelFunction_->inv_vol(); - int iPt = 0, iSeg= 0; - for(unsigned segmentIndex = 0; segmentIndex < segments.size(); segmentIndex++) { - - DislocationSegment* segment = segments[segmentIndex]; - const std::deque& line = segment->line; - - Vector3 burgers = segment->burgersVectorWorld; - Point3 x1, x2; - for(std::deque::const_iterator p1 = line.begin(), p2 = line.begin() + 1; p2 < line.end(); ++p1, ++p2) { - x1 = (*p1); - x2 = (*p2); - Vector3 delta = x2 - x1; - // totals - dislocationDensity += Length(delta); - for(int i = 0; i < 3; i++) { - for(int j = 0; j < 3; j++) { - dislocationDensityTensor[3*j+i] += delta[i] * burgers[j]; - } - } - // nodal partition - for(int k = 0; k < 3; k++) { - xa(k) = x1[k]; - xb(k) = x2[k]; - xba(k) = delta[k]; - } - for (int I = 0; I < nNodes_; I++) { - xI = (feEngine_->fe_mesh())->nodal_coordinates(I); - if (!kernelFunction_->node_contributes(xI)) { - continue; - } - xaI = xa - xI; - lammpsInterface_->periodicity_correction(xaI.ptr()); - xbI = xba + xaI; - double lam1=0,lam2=0; - kernelFunction_->bond_intercepts(xaI,xbI,lam1,lam2); - if (lam1 < lam2) { - double bond_value - = kernel_inv_vol*(kernelFunction_->bond(xaI,xbI,lam1,lam2)); - local_A(I,0) += xba(0)*burgers[0]*bond_value; - local_A(I,1) += xba(0)*burgers[1]*bond_value; - local_A(I,2) += xba(0)*burgers[2]*bond_value; - local_A(I,3) += xba(1)*burgers[0]*bond_value; - local_A(I,4) += xba(1)*burgers[1]*bond_value; - local_A(I,5) += xba(1)*burgers[2]*bond_value; - local_A(I,6) += xba(2)*burgers[0]*bond_value; - local_A(I,7) += xba(2)*burgers[1]*bond_value; - local_A(I,8) += xba(2)*burgers[2]*bond_value; - } - } - segCoor(0,iPt) = x1[0]; - segCoor(1,iPt) = x1[1]; - segCoor(2,iPt) = x1[2]; - segBurg(iPt,0) = burgers[0]; - segBurg(iPt,1) = burgers[1]; - segBurg(iPt,2) = burgers[2]; - segConn(0,iSeg) = iPt; - segConn(1,iSeg) = iPt+1; - iPt++; - iSeg++; - } - segCoor(0,iPt) = x2[0]; - segCoor(1,iPt) = x2[1]; - segCoor(2,iPt) = x2[2]; - segBurg(iPt,0) = burgers[0]; - segBurg(iPt,1) = burgers[1]; - segBurg(iPt,2) = burgers[2]; - iPt++; - } - - int count = nNodes_*9; - lammpsInterface_->allsum(local_A.ptr(),A.ptr(),count); - - double totalDislocationDensity; - lammpsInterface_->allsum(&dislocationDensity,&totalDislocationDensity,1); - double totalDislocationDensityTensor[9]; - lammpsInterface_->allsum(dislocationDensityTensor,totalDislocationDensityTensor,9); - int totalNumberSegments; - lammpsInterface_->int_allsum(&nSeg,&totalNumberSegments,1); - - // output - double volume = lammpsInterface_->domain_volume(); - stringstream ss; - ss << "total dislocation line length = " << totalDislocationDensity; - ss << " lines = " << totalNumberLines << " segments = " << totalNumberSegments; - ss << "\n "; - ss << "total dislocation density tensor = \n"; - for(int i = 0; i < 3; i++) { - ss << " "; - for(int j = 0; j < 3; j++) { - totalDislocationDensityTensor[3*j+i] /= volume; - ss << totalDislocationDensityTensor[3*j+i] << " "; - } - ss << "\n"; - } - ATC::LammpsInterface::instance()->print_msg_once(ss.str()); - if (nSeg > 0) { - set otypes; - otypes.insert(VTK); - otypes.insert(FULL_GNUPLOT); - string name = "dislocation_segments_step=" ; - name += to_string(output_index()); - OutputManager segOutput(name,otypes); - segOutput.write_geometry(&segCoor,&segConn); - OUTPUT_LIST segOut; - segOut["burgers_vector"] = &segBurg; - segOutput.write_data(0,&segOut); - } -#else - throw ATC_Error("unimplemented function compute_dislocation_density (DXA support not included"); -#endif - } - -} // end namespace ATC - diff --git a/lib/atc/ATC_TransferKernel.h b/lib/atc/ATC_TransferKernel.h deleted file mode 100644 index 5ad350bc682..00000000000 --- a/lib/atc/ATC_TransferKernel.h +++ /dev/null @@ -1,53 +0,0 @@ -/** ATC_Transfer : smoothing */ -#ifndef ATC_TRANSFER_KERNEL_H -#define ATC_TRANSFER_KERNEL_H - -// ATC headers -#include "ATC_Transfer.h" - -namespace ATC { - -class KernelFunction; - -class ATC_TransferKernel : public ATC_Transfer { - - public: - - // constructor - ATC_TransferKernel(std::string groupName, - double **& perAtomArray, - LAMMPS_NS::Fix * thisFix, - std::string matParamFile = "none"); - - // destructor - virtual ~ATC_TransferKernel(); - - /** parser/modifier */ - virtual bool modify(int narg, char **arg); - - protected: - /** routine to calculate matrix of kernel functions */ - - virtual void compute_kernel_matrix_molecule(); - - /** calculate projection on the fly*/ - virtual void compute_projection(const DENS_MAT & atomData, - DENS_MAT & nodeData); - - /** routine to calculate matrix of bond functions */ - virtual void compute_bond_matrix(); - - /** routine to calculate stress on-the-fly */ - virtual void compute_potential_stress(DENS_MAT& stress); - - /** routine to calculate force part of the heat flux on-the-fly */ - virtual void compute_potential_heatflux(DENS_MAT& flux); - - /** calculate dislocation density tensor from DXA output */ - virtual void compute_dislocation_density(DENS_MAT & dislocation_density); - -}; - -}; - -#endif diff --git a/lib/atc/ATC_TransferPartitionOfUnity.cpp b/lib/atc/ATC_TransferPartitionOfUnity.cpp deleted file mode 100644 index be3dae77dd0..00000000000 --- a/lib/atc/ATC_TransferPartitionOfUnity.cpp +++ /dev/null @@ -1,506 +0,0 @@ -// ATC headers -#include "ATC_TransferPartitionOfUnity.h" -#include "ATC_Error.h" -#include "FE_Engine.h" -#include "LammpsInterface.h" -#include "Quadrature.h" -#include "PerPairQuantity.h" -#ifdef HAS_DXA -#include "DislocationExtractor.h" -#endif - - -// Other Headers -#include -#include -#include -#include -#include -#include - -using namespace std; - - -static const int line_ngauss = 10; -static double line_xg[line_ngauss], line_wg[line_ngauss]; - -namespace ATC { - - ATC_TransferPartitionOfUnity::ATC_TransferPartitionOfUnity( - string groupName, - double ** & perAtomArray, - LAMMPS_NS::Fix * thisFix, - string matParamFile) - : ATC_Transfer(groupName,perAtomArray,thisFix,matParamFile) - { - ATC::Quadrature::instance()->set_line_quadrature(line_ngauss,line_xg,line_wg); - // transform gauss points from [-1,1] to [0,1] - double lam1 = 0.0, lam2 = 1.0; - double del_lambda = 0.5*(lam2 - lam1); - double avg_lambda = 0.5*(lam2 + lam1); - for (int i = 0; i < line_ngauss; i++) { - double lambda = del_lambda*line_xg[i] +avg_lambda; - line_xg[i] = lambda; - line_wg[i] *= 0.5; - } - } - - //------------------------------------------------------------------- - ATC_TransferPartitionOfUnity::~ATC_TransferPartitionOfUnity() - { - // clear out all managed memory to avoid conflicts with dependencies on class member data - interscaleManager_.clear(); - } - - //------------------------------------------------------------------- - void ATC_TransferPartitionOfUnity::compute_projection( - const DENS_MAT & /* atomData */, DENS_MAT & /* nodeData */) - { - throw ATC_Error("unimplemented function"); - } - - //------------------------------------------------------------------- - void ATC_TransferPartitionOfUnity::compute_bond_matrix() - { - atomicBondMatrix_ = bondMatrix_->quantity(); - } - - //------------------------------------------------------------------- - // kinetic energy portion of stress - - /** - * @class KineticTensor - * @brief Class for computing the quantity - m v' (x) v' - */ - - void ATC_TransferPartitionOfUnity::compute_kinetic_stress( - DENS_MAT& stress) - { - compute_variation_velocity(); - int * type = lammpsInterface_->atom_type(); - double * mass = lammpsInterface_->atom_mass(); - double * rmass = lammpsInterface_->atom_rmass(); - double mvv2e = lammpsInterface_->mvv2e(); // [MV^2]-->[Energy] - - DENS_MAT & v = variationVelocity_; - - atomicTensor_.reset(nLocal_,6); - for (int i = 0; i < nLocal_; i++) { - int atomIdx = internalToAtom_(i); - double ma = mass ? mass[type[atomIdx]]: rmass[atomIdx]; - ma *= mvv2e; // convert mass to appropriate units - atomicTensor_(i,0) -= ma*v(i,0)*v(i,0); - atomicTensor_(i,1) -= ma*v(i,1)*v(i,1); - atomicTensor_(i,2) -= ma*v(i,2)*v(i,2); - atomicTensor_(i,3) -= ma*v(i,0)*v(i,1); - atomicTensor_(i,4) -= ma*v(i,0)*v(i,2); - atomicTensor_(i,5) -= ma*v(i,1)*v(i,2); - } - project_volume_normalized(atomicTensor_, stress); - } - - //------------------------------------------------------------------- - // on-the-fly calculation of stress - void ATC_TransferPartitionOfUnity::compute_potential_stress(DENS_MAT& stress) - { - int nCols; - if (atomToElementMapType_ == LAGRANGIAN) - nCols = 9; - else // EULERIAN - nCols = 6; - stress.reset(nNodes_,nCols); - - // neighbor lists - int *numneigh = lammpsInterface_->neighbor_list_numneigh(); - int **firstneigh = lammpsInterface_->neighbor_list_firstneigh(); - double ** xatom = lammpsInterface_->xatom(); - Array latticePeriodicity(3); - latticePeriodicity(0) = (bool) periodicity[0]; - latticePeriodicity(1) = (bool) periodicity[1]; - latticePeriodicity(2) = (bool) periodicity[2]; - // process differently for mesh vs translation-invariant kernels - ATC::LammpsInterface::instance()->stream_msg_once("computing potential stress: ",true,false); - int heartbeatFreq = (nLocal_ <= 10 ? 1 : (int) nLocal_ / 10); - // mesh-based kernel functions - int nodesPerElement = feEngine_->fe_mesh()->num_nodes_per_element(); - Array node_list(nodesPerElement); - DENS_VEC shp(nodesPerElement); - DENS_VEC xa(nsd_),xb(nsd_),xab(nsd_),xlambda(nsd_); - DENS_VEC virial(nCols); - for (int j = 0; j < nLocal_; j++) { - if (j % heartbeatFreq == 0 ) { - ATC::LammpsInterface::instance()->stream_msg_once(".",false,false); - } - // first atom location - int lammps_j = internalToAtom_(j); - xa.copy(xPointer_[lammps_j],3); - for (int k = 0; k < numneigh[lammps_j]; ++k) { - int lammps_k = firstneigh[lammps_j][k]; - //if (lammps_k < lammps_j) continue; // full neighbor list - // second (neighbor) atom location - xb.copy(xPointer_[lammps_k],3); - double delx = xatom[lammps_j][0] - xatom[lammps_k][0]; - double dely = xatom[lammps_j][1] - xatom[lammps_k][1]; - double delz = xatom[lammps_j][2] - xatom[lammps_k][2]; - double rsq = delx*delx + dely*dely + delz*delz; - double fforce = 0; - lammpsInterface_->pair_force(lammps_j,lammps_k,rsq,fforce); - fforce *= 0.5; // 1/2 sum_ab = sum_(ab) - if (atomToElementMapType_ == LAGRANGIAN) { - double delX = xref_[lammps_j][0] - xref_[lammps_k][0]; - double delY = xref_[lammps_j][1] - xref_[lammps_k][1]; - double delZ = xref_[lammps_j][2] - xref_[lammps_k][2]; - virial[0] =-delx*fforce*delX; - virial[1] =-delx*fforce*delY; - virial[2] =-delx*fforce*delZ; - virial[3] =-dely*fforce*delX; - virial[4] =-dely*fforce*delY; - virial[5] =-dely*fforce*delZ; - virial[6] =-delz*fforce*delX; - virial[7] =-delz*fforce*delY; - virial[8] =-delz*fforce*delZ; - } - else {// EULERIAN - virial[0] =-delx*delx*fforce; - virial[1] =-dely*dely*fforce; - virial[2] =-delz*delz*fforce; - virial[3] =-delx*dely*fforce; - virial[4] =-delx*delz*fforce; - virial[5] =-dely*delz*fforce; - } - xab = xa - xb; - for (int i = 0; i < line_ngauss; i++) { - double lambda = line_xg[i]; - xlambda = lambda*xab + xb; - - lammpsInterface_->periodicity_correction(xlambda.ptr()); - feEngine_->shape_functions(xlambda,shp,node_list); - // accumulate to nodes whose support overlaps the integration point - for (int I = 0; I < nodesPerElement; I++) { - int inode = node_list(I); - double inv_vol = (accumulantInverseVolumes_->quantity())(inode,inode); - double bond_value = inv_vol*shp(I)*line_wg[i]; - for (int j = 0; j < nCols; j++) - stress(inode,j) += virial[j]*bond_value; - } - } - } - } - if (lammpsInterface_->comm_rank() == 0) { - ATC::LammpsInterface::instance()->stream_msg_once("done",false,true); - } - } - - //------------------------------------------------------------------- - // compute kinetic part of heat flux - void ATC_TransferPartitionOfUnity::compute_kinetic_heatflux( - DENS_MAT& flux) - { - compute_variation_velocity(); - int * type = lammpsInterface_->atom_type(); - double * mass = lammpsInterface_->atom_mass(); - double * rmass = lammpsInterface_->atom_rmass(); - double mvv2e = lammpsInterface_->mvv2e(); - double * atomPE = lammpsInterface_->compute_pe_peratom(); - double atomKE, atomEnergy; - atomicVector_.reset(nLocal_,3); - for (int i = 0; i < nLocal_; i++) { - int atomIdx = internalToAtom_(i); - double ma = mass ? mass[type[atomIdx]]: rmass[atomIdx]; - ma *= mvv2e; // convert mass to appropriate units - atomKE = 0.0; - for (int j = 0; j < nsd_; j++) { - atomKE += 0.5*ma*(variationVelocity_(i,j)*variationVelocity_(i,j)); - } - atomEnergy = atomKE + atomPE[atomIdx]; - for (int j = 0; j < nsd_; j++) { - atomicVector_(i,j) += atomEnergy*variationVelocity_(i,j); - } - } - project_volume_normalized(atomicVector_,flux); - } - - //------------------------------------------------------------------- - // on-the-fly calculation of the heat flux - void ATC_TransferPartitionOfUnity::compute_potential_heatflux(DENS_MAT& flux) - { - compute_variation_velocity(); - flux.zero(); - // neighbor lists - int *numneigh = lammpsInterface_->neighbor_list_numneigh(); - int **firstneigh = lammpsInterface_->neighbor_list_firstneigh(); - double ** xatom = lammpsInterface_->xatom(); - Array latticePeriodicity(3); - latticePeriodicity(0) = (bool) periodicity[0]; - latticePeriodicity(1) = (bool) periodicity[1]; - latticePeriodicity(2) = (bool) periodicity[2]; - // process differently for mesh vs translation-invariant kernels - // mesh-based kernel functions - int nodesPerElement = feEngine_->fe_mesh()->num_nodes_per_element(); - Array node_list(nodesPerElement); - DENS_VEC shp(nodesPerElement); - DENS_VEC xa(nsd_),xb(nsd_),xab(nsd_),xlambda(nsd_); - for (int j = 0; j < nLocal_; j++) { - // first atom location - int lammps_j = internalToAtom_(j); - xa.copy(xPointer_[lammps_j],3); - for (int k = 0; k < numneigh[lammps_j]; ++k) { - int lammps_k = firstneigh[lammps_j][k]; - // second (neighbor) atom location - xb.copy(xPointer_[lammps_k],3); - double delx = xatom[lammps_j][0] - xatom[lammps_k][0]; - double dely = xatom[lammps_j][1] - xatom[lammps_k][1]; - double delz = xatom[lammps_j][2] - xatom[lammps_k][2]; - double rsq = delx*delx + dely*dely + delz*delz; - double fforce = 0; - lammpsInterface_->pair_force(lammps_j,lammps_k,rsq,fforce); - fforce *= 0.5; // 1/2 sum_ab = sum_(ab) - fforce *= (delx*variationVelocity_(j,0) + - dely*variationVelocity_(j,1) + - delz*variationVelocity_(j,2)); - double flux_vec[3]; - if (atomToElementMapType_ == LAGRANGIAN) { - double delX = xref_[lammps_j][0] - xref_[lammps_k][0]; - double delY = xref_[lammps_j][1] - xref_[lammps_k][1]; - double delZ = xref_[lammps_j][2] - xref_[lammps_k][2]; - flux_vec[0] =fforce*delX; - flux_vec[1] =fforce*delY; - flux_vec[2] =fforce*delZ; - } - else {// EULERIAN - flux_vec[0] =fforce*delx; - flux_vec[1] =fforce*dely; - flux_vec[2] =fforce*delz; - } - xab = xa - xb; - for (int i = 0; i < line_ngauss; i++) { - double lambda = line_xg[i]; - xlambda = lambda*xab + xb; - - lammpsInterface_->periodicity_correction(xlambda.ptr()); - feEngine_->shape_functions(xlambda,shp,node_list); - // accumulate to nodes whose support overlaps the integration point - for (int I = 0; I < nodesPerElement; I++) { - int inode = node_list(I); - double inv_vol = (accumulantInverseVolumes_->quantity())(inode,inode); - double bond_value = inv_vol*shp(I)*line_wg[i]; - flux(inode,0) += flux_vec[0]*bond_value; - flux(inode,1) += flux_vec[1]*bond_value; - flux(inode,2) += flux_vec[2]*bond_value; - } - } - } - } - } - - //------------------------------------------------------------------- - void ATC_TransferPartitionOfUnity::compute_variation_velocity() - { - // now compute v'_a = v_a - N_Ia v_I - variationVelocity_.reset(nLocal_,nsd_); - if (nLocal_>0) { - // interpolate nodal velocities to the atoms - vbar_.reset(nLocal_,nsd_); - double ** v = lammpsInterface_->vatom(); - PerAtomQuantity * vbar = interscaleManager_.per_atom_quantity(field_to_prolongation_name(VELOCITY)); - if (!vbar) { - DENS_MAN * nodeVelocity = interscaleManager_.dense_matrix(field_to_string(VELOCITY)); - if (this->kernel_on_the_fly()) { - vbar = new OnTheFlyShapeFunctionProlongation(this, - nodeVelocity,this->atom_coarsegraining_positions()); - } else { - vbar = new FtaShapeFunctionProlongation(this, - nodeVelocity,this->interpolant()); - } - interscaleManager_.add_per_atom_quantity(vbar, - field_to_prolongation_name(VELOCITY)); - } - // use of prolong assumes atom system contained within mesh - vbar_ = vbar->quantity(); - // compute and store variation velocities of atoms - for (int i = 0; i < nLocal_; i++) { - int atomIdx = internalToAtom_(i); - for (int j = 0; j < nsd_; j++) { - variationVelocity_(i,j) = v[atomIdx][j] - vbar_(i,j); - } - } - } - } - - //------------------------------------------------------------------- - // calculation of the dislocation density tensor - void ATC_TransferPartitionOfUnity::compute_dislocation_density(DENS_MAT & A) - { - - A.reset(nNodes_,9); -#ifdef HAS_DXA - double cnaCutoff = lammpsInterface_->near_neighbor_cutoff(); - // Extract dislocation lines within the processor's domain. - DXADislocationExtractor extractor(lammpsInterface_->lammps_pointer(),dxaExactMode_); - extractor.extractDislocations(lammpsInterface_->neighbor_list(), cnaCutoff); - - // Calculate scalar dislocation density and density tensor. - double dislocationDensity = 0.0; - double dislocationDensityTensor[9] = {0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0}; - - - const std::vector& segments = extractor.getSegments(); - int localNumberLines = (int) segments.size(); - int totalNumberLines; - lammpsInterface_->int_allsum(&localNumberLines,&totalNumberLines,1); - if (totalNumberLines == 0) { - ATC::LammpsInterface::instance()->print_msg_once("no dislocation lines found"); - return; - } - - // for output - int nPt = 0, nSeg = 0; - for(unsigned segmentIndex = 0; segmentIndex < segments.size(); segmentIndex++) { - DislocationSegment* segment = segments[segmentIndex]; - const std::deque& line = segment->line; - nPt += line.size(); - nSeg += line.size()-1; - } - - DENS_MAT segCoor(3,nPt); - Array2D segConn(2,nSeg); - DENS_MAT segBurg(nPt,3); - - - DENS_MAT local_A(nNodes_,9); - local_A.zero(); - Array latticePeriodicity(3); - latticePeriodicity(0) = (bool) periodicity[0]; - latticePeriodicity(1) = (bool) periodicity[1]; - latticePeriodicity(2) = (bool) periodicity[2]; - // mesh-based kernel functions - int nodesPerElement = feEngine_->fe_mesh()->num_nodes_per_element(); - Array node_list(nodesPerElement); - DENS_VEC shp(nodesPerElement); - DENS_VEC xa(nsd_),xb(nsd_),xba(nsd_),xlambda(nsd_); - int iPt = 0, iSeg= 0; - for(unsigned segmentIndex = 0; segmentIndex < segments.size(); segmentIndex++) { - - DislocationSegment* segment = segments[segmentIndex]; - const std::deque& line = segment->line; - - Vector3 burgers = segment->burgersVectorWorld; - Point3 x1, x2; - for(std::deque::const_iterator p1 = line.begin(), p2 = line.begin() + 1; p2 < line.end(); ++p1, ++p2) { - x1 = (*p1); - x2 = (*p2); - Vector3 delta = x2 - x1; - // totals - dislocationDensity += Length(delta); - for(int i = 0; i < 3; i++) { - for(int j = 0; j < 3; j++) { - dislocationDensityTensor[3*j+i] += delta[i] * burgers[j]; - } - } - // nodal partition - for(int k = 0; k < 3; k++) { - xa(k) = x1[k]; - xb(k) = x2[k]; - xba(k) = delta[k]; - } - for (int i = 0; i < line_ngauss; i++) { - double lambda = line_xg[i]; - xlambda = lambda*xba + xa; - - lammpsInterface_->periodicity_correction(xlambda.ptr()); - feEngine_->shape_functions(xlambda,shp,node_list); - // accumulate to nodes whose support overlaps the integration point - for (int I = 0; I < nodesPerElement; I++) { - int inode = node_list(I); - double inv_vol = (accumulantInverseVolumes_->quantity())(inode,inode); - double bond_value = inv_vol*shp(I)*line_wg[i]; - local_A(inode,0) += xba(0)*burgers[0]*bond_value; - local_A(inode,1) += xba(0)*burgers[1]*bond_value; - local_A(inode,2) += xba(0)*burgers[2]*bond_value; - local_A(inode,3) += xba(1)*burgers[0]*bond_value; - local_A(inode,4) += xba(1)*burgers[1]*bond_value; - local_A(inode,5) += xba(1)*burgers[2]*bond_value; - local_A(inode,6) += xba(2)*burgers[0]*bond_value; - local_A(inode,7) += xba(2)*burgers[1]*bond_value; - local_A(inode,8) += xba(2)*burgers[2]*bond_value; - } - } - segCoor(0,iPt) = x1[0]; - segCoor(1,iPt) = x1[1]; - segCoor(2,iPt) = x1[2]; - segBurg(iPt,0) = burgers[0]; - segBurg(iPt,1) = burgers[1]; - segBurg(iPt,2) = burgers[2]; - segConn(0,iSeg) = iPt; - segConn(1,iSeg) = iPt+1; - iPt++; - iSeg++; - } - segCoor(0,iPt) = x2[0]; - segCoor(1,iPt) = x2[1]; - segCoor(2,iPt) = x2[2]; - segBurg(iPt,0) = burgers[0]; - segBurg(iPt,1) = burgers[1]; - segBurg(iPt,2) = burgers[2]; - iPt++; - } - - int count = nNodes_*9; - lammpsInterface_->allsum(local_A.ptr(),A.ptr(),count); - - double totalDislocationDensity; - lammpsInterface_->allsum(&dislocationDensity,&totalDislocationDensity,1); - double totalDislocationDensityTensor[9]; - lammpsInterface_->allsum(dislocationDensityTensor,totalDislocationDensityTensor,9); - int totalNumberSegments; - lammpsInterface_->int_allsum(&nSeg,&totalNumberSegments,1); - - // output - double volume = lammpsInterface_->domain_volume(); - stringstream ss; - ss << "total dislocation line length = " << totalDislocationDensity; - ss << " lines = " << totalNumberLines << " segments = " << totalNumberSegments; - ss << "\n "; - ss << "total dislocation density tensor = \n"; - for(int i = 0; i < 3; i++) { - ss << " "; - for(int j = 0; j < 3; j++) { - totalDislocationDensityTensor[3*j+i] /= volume; - ss << totalDislocationDensityTensor[3*j+i] << " "; - } - ss << "\n"; - } - ATC::LammpsInterface::instance()->print_msg_once(ss.str()); - ss.str(""); - DENS_VEC A_avg(9); - for (int i = 0; i < nNodes_; i++) { - for (int j = 0; j < 9; j++) { - A_avg(j) += A(i,j); - } - } - A_avg /= nNodes_; - ss << "average nodal dislocation density tensor = \n"; - ss << A_avg(0) << " " << A_avg(1) << " " << A_avg(2) << "\n"; - ss << A_avg(3) << " " << A_avg(4) << " " << A_avg(5) << "\n"; - ss << A_avg(6) << " " << A_avg(7) << " " << A_avg(8) << "\n"; - ATC::LammpsInterface::instance()->print_msg_once(ss.str()); - - if (nSeg > 0) { - set otypes; - otypes.insert(VTK); - otypes.insert(FULL_GNUPLOT); - string name = "dislocation_segments_step=" ; - name += to_string(output_index()); - OutputManager segOutput(name,otypes); - segOutput.write_geometry(&segCoor,&segConn); - OUTPUT_LIST segOut; - segOut["burgers_vector"] = &segBurg; - segOutput.write_data(0,&segOut); - } -#else - throw ATC_Error("TransferParititionOfUnity::compute_dislocaton_density - unimplemented function"); -#endif - } - -} // end namespace ATC - diff --git a/lib/atc/ATC_TransferPartitionOfUnity.h b/lib/atc/ATC_TransferPartitionOfUnity.h deleted file mode 100644 index 4d919cc9ef7..00000000000 --- a/lib/atc/ATC_TransferPartitionOfUnity.h +++ /dev/null @@ -1,59 +0,0 @@ -#ifndef ATC_TRANSFER_PARTITION_OF_UNITY_H -#define ATC_TRANSFER_PARTITION_OF_UNITY_H - -// ATC headers -#include "ATC_Transfer.h" - -namespace ATC { - -class ATC_TransferPartitionOfUnity : public ATC_Transfer { - - public: - - // constructor - ATC_TransferPartitionOfUnity(std::string groupName, - double **& perAtomArray, - LAMMPS_NS::Fix * thisFix, - std::string matParamFile = "none"); - - // destructor - virtual ~ATC_TransferPartitionOfUnity(); - - protected: - /** routine to calculate matrix of kernel functions */ - virtual void compute_kernel_matrix_molecule() {}; - - /** calculate projection on the fly*/ - virtual void compute_projection(const DENS_MAT & atomData, - DENS_MAT & nodeData); - - /** routine to calculate matrix of bond functions */ - virtual void compute_bond_matrix(); - - /** routine to calculate kinetic part of stress */ - virtual void compute_kinetic_stress(DENS_MAT& stress); - - /** routine to calculate stress on-the-fly */ - virtual void compute_potential_stress(DENS_MAT& stress); - - /** routine to calculate kinetic part of heat flux */ - virtual void compute_kinetic_heatflux(DENS_MAT& flux); - - /** routine to calculate force part of the heat flux on-the-fly */ - virtual void compute_potential_heatflux(DENS_MAT& flux); - - /** compute velocity & difference betw atomic and (local) mean velocity */ - void compute_variation_velocity(); - - /** calculate dislocation density tensor from DXA output */ - virtual void compute_dislocation_density(DENS_MAT & dislocation_density); - - private: - - DENS_MAT variationVelocity_; - DENS_MAT vbar_; -}; - -} - -#endif diff --git a/lib/atc/ATC_TypeDefs.h b/lib/atc/ATC_TypeDefs.h deleted file mode 100644 index 71f351494af..00000000000 --- a/lib/atc/ATC_TypeDefs.h +++ /dev/null @@ -1,631 +0,0 @@ -#ifndef ATC_TYPEDEFS_H -#define ATC_TYPEDEFS_H - -#include -#include -#include -#include -#include - -#ifdef NEW_LAMMPS -#include "lmptype.h" -#endif - -#include "Array.h" -#include "Array2D.h" - -#include "MatrixLibrary.h" -#include "DependencyManager.h" - -namespace ATC -{ - /** physical constants */ - static const double kBeV_ = 8.617343e-5;// [eV/K] - - /** unsigned ints, when needed */ - typedef int INDEX; - - /** elementset integral */ - enum ElementsetOperationType { - ELEMENTSET_TOTAL=0, - ELEMENTSET_AVERAGE - }; - /** faceset integral */ - enum FacesetIntegralType { - BOUNDARY_INTEGRAL=0, - CONTOUR_INTEGRAL - }; - - /** nodeset operation */ - enum NodesetOperationType { - NODESET_SUM=0, - NODESET_AVERAGE - }; - - /** boundary integration */ - enum BoundaryIntegrationType { - NO_QUADRATURE=0, - FE_QUADRATURE, - FE_INTERPOLATION - }; - /** domain integration */ - enum IntegrationDomainType { - FULL_DOMAIN=0, - ATOM_DOMAIN, - FE_DOMAIN, - FULL_DOMAIN_ATOMIC_QUADRATURE_SOURCE, - FULL_DOMAIN_FREE_ONLY - }; - /** domain decomposition */ - enum DomainDecompositionType { - REPLICATED_MEMORY=0, - DISTRIBUTED_MEMORY - }; - /** atomic weight specification */ - enum AtomicWeightType { - USER=0, - LATTICE, - ELEMENT, - REGION, - GROUP, - MULTISCALE, - NODE, - NODE_ELEMENT, - READ_IN - }; - /** geometry location with respect to MD domain */ - enum GeometryType { - FE_ONLY = 0, - MD_ONLY, - BOUNDARY - }; - /** enumerated type for atomic reference frame */ - enum AtomToElementMapType { - LAGRANGIAN=0, - EULERIAN - }; - /* enumerated type for coupling matrix structure */ - enum MatrixStructure { - FULL=0, // contributions from all nodes - LOCALIZED, // contributions only from nodes with sources - LUMPED // row-sum lumped version of full matrix - }; - /* enumerated type for distinguishing ghost from internal atoms */ - enum AtomType { - INTERNAL=0, - GHOST, - ALL, - PROC_GHOST, - NO_ATOMS, - NUM_ATOM_TYPES - }; - /** field types */ - enum FieldName { - TIME=-2, - POSITION=-1, - TEMPERATURE=0, // Intrinsic Fields - DISPLACEMENT, - VELOCITY, - MASS_DENSITY, - CHARGE_DENSITY, - SPECIES_CONCENTRATION, - ELECTRON_DENSITY, // Extrinsic Fields - ELECTRON_VELOCITY, - ELECTRON_TEMPERATURE, - ELECTRIC_POTENTIAL, - ELECTRON_WAVEFUNCTION, - ELECTRON_WAVEFUNCTIONS, - ELECTRON_WAVEFUNCTION_ENERGIES, - FERMI_ENERGY, - MOMENTUM, - PROJECTED_VELOCITY, - KINETIC_TEMPERATURE, - THERMAL_ENERGY, - KINETIC_ENERGY, - STRESS, - KINETIC_STRESS, - HEAT_FLUX, - CHARGE_FLUX, - SPECIES_FLUX, - INTERNAL_ENERGY, - REFERENCE_POTENTIAL_ENERGY, - POTENTIAL_ENERGY, - ENERGY, - NUMBER_DENSITY, - ESHELBY_STRESS, - CAUCHY_BORN_STRESS, - CAUCHY_BORN_ENERGY, - CAUCHY_BORN_ESHELBY_STRESS, - TRANSFORMED_STRESS, - VACANCY_CONCENTRATION, - ROTATION, - STRETCH, - DIPOLE_MOMENT, - QUADRUPOLE_MOMENT, - CAUCHY_BORN_ELASTIC_DEFORMATION_GRADIENT, - DISLOCATION_DENSITY, - NUM_TOTAL_FIELDS - }; - const int NUM_FIELDS = ELECTRON_WAVEFUNCTION+1; - -#define NDIM 3 - static const int FieldSizes[NUM_TOTAL_FIELDS] = { - 1, // TEMPERATURE - NDIM, // DISPLACEMENT - NDIM, // VELOCITY - 1, // MASS_DENSITY - 1, // CHARGE_DENSITY - 0, // SPECIES_CONCENTRATION - VARIABLE - 1, // ELECTRON_DENSITY - NDIM, // ELECTRON_VELOCITY - 1, // ELECTRON_TEMPERATURE - 1, // ELECTRIC_POTENTIAL - 1, // ELECTRON_WAVEFUNCTION ? - 0, // ELECTRON_WAVEFUNCTIONS - VARIABLE - 0, // ELECTRON_WAVEFUNCTION_ENERGIES - VARIABLE - 1, // FERMI_ENERGY - NDIM, // MOMENTUM - NDIM, // PROJECTED_VELOCITY - 1, // KINETIC_TEMPERATURE - 1, // THERMAL_ENERGY - 1, // KINETIC_ENERGY - NDIM*NDIM, // STRESS - NDIM*NDIM, // KINETIC_STRESS - NDIM, // HEAT_FLUX - NDIM, // CHARGE_FLUX - 0, // SPECIES_FLUX - VARIABLE - 1, // INTERNAL_ENERGY - 1, // REFERENCE_POTENTIAL_ENERGY - 1, // POTENTIAL_ENERGY - 1, // ENERGY - 1, // NUMBER_DENSITY - NDIM*NDIM, // ESHELBY_STRESS - NDIM*NDIM, // CAUCHY_BORN_STRESS, - 1, // CAUCHY_BORN_ENERGY, - NDIM*NDIM, // CAUCHY_BORN_ESHELBY_STRESS, - NDIM*NDIM, // TRANSFORMED_STRESS, - 1, // VACANCY_CONCENTRATION, - NDIM*NDIM, // ROTATION, - NDIM*NDIM, // STRETCH, - NDIM, // DIPOLE_MOMENT, - NDIM, // QUADRUPOLE_MOMENT, - NDIM*NDIM, // CAUCHY_BORN_ELASTIC_DEFORMATION_GRADIENT, - NDIM*NDIM // DISLOCATION_DENSITY - }; - - enum NodalAtomicFieldNormalization { - NO_NORMALIZATION=0, - VOLUME_NORMALIZATION, NUMBER_NORMALIZATION, MASS_NORMALIZATION, - MASS_MATRIX - }; - - inline FieldName use_mass_matrix(FieldName in) { - if (in == TEMPERATURE) return in; - else return MASS_DENSITY; - } - - /** enums for FE Element and Interpolate classes */ - enum FeEltGeometry {HEXA, TETRA}; - enum FeIntQuadrature {NODAL, GAUSS1, GAUSS2, GAUSS3, FACE}; - - /** field name enum to string */ - inline FeIntQuadrature string_to_FIQ(const std::string &str) - { - if (str == "nodal") - return NODAL; - else if (str == "gauss1") - return GAUSS1; - else if (str == "gauss2") - return GAUSS2; - else if (str == "gauss3") - return GAUSS3; - else if (str == "face") - return FACE; - else - throw ATC_Error("Bad quadrature input" + str + "."); - } - - /** field name enum to string */ - inline std::string field_to_string(const FieldName index) - { - switch (index) { - case TEMPERATURE: - return "temperature"; - case DISPLACEMENT: - return "displacement"; - case VELOCITY: - return "velocity"; - case MASS_DENSITY: - return "mass_density"; - case CHARGE_DENSITY: - return "charge_density"; - case ELECTRON_DENSITY: - return "electron_density"; - case ELECTRON_VELOCITY: - return "electron_velocity"; - case ELECTRON_TEMPERATURE: - return "electron_temperature"; - case ELECTRIC_POTENTIAL: - return "electric_potential"; - case ELECTRON_WAVEFUNCTION: - return "electron_wavefunction"; - case ELECTRON_WAVEFUNCTIONS: - return "electron_wavefunctions"; - case ELECTRON_WAVEFUNCTION_ENERGIES: - return "electron_wavefunction_energies"; - case FERMI_ENERGY: - return "fermi_energy"; - case MOMENTUM: - return "momentum"; - case PROJECTED_VELOCITY: - return "projected_velocity"; - case KINETIC_TEMPERATURE: - return "kinetic_temperature"; - case THERMAL_ENERGY: - return "thermal_energy"; - case KINETIC_ENERGY: - return "kinetic_energy"; - case STRESS: - return "stress"; - case KINETIC_STRESS: - return "kinetic_stress"; - case ESHELBY_STRESS: - return "eshelby_stress"; - case CAUCHY_BORN_STRESS: - return "cauchy_born_stress"; - case CAUCHY_BORN_ENERGY: - return "cauchy_born_energy"; - case CAUCHY_BORN_ESHELBY_STRESS: - return "cauchy_born_eshelby_stress"; - case HEAT_FLUX: - return "heat_flux"; - case CHARGE_FLUX: - return "charge_flux"; - case SPECIES_FLUX: - return "species_flux"; - case INTERNAL_ENERGY: - return "internal_energy"; - case POTENTIAL_ENERGY: - return "potential_energy"; - case REFERENCE_POTENTIAL_ENERGY: - return "reference_potential_energy"; - case ENERGY: - return "energy"; - case NUMBER_DENSITY: - return "number_density"; - case TRANSFORMED_STRESS: - return "transformed_stress"; - case VACANCY_CONCENTRATION: - return "vacancy_concentration"; - case SPECIES_CONCENTRATION: - return "species_concentration"; - case ROTATION: - return "rotation"; - case STRETCH: - return "stretch"; - case DIPOLE_MOMENT: - return "dipole_moment"; - case QUADRUPOLE_MOMENT: - return "quadrupole_moment"; - default: - throw ATC_Error("field not found in field_to_string"); - } - } - - /** string to field enum */ - inline FieldName string_to_field(const std::string & name) - { - if (name=="temperature") - return TEMPERATURE; - else if (name=="displacement") - return DISPLACEMENT; - else if (name=="velocity") - return VELOCITY; - else if (name=="mass_density") - return MASS_DENSITY; - else if (name=="charge_density") - return CHARGE_DENSITY; - else if (name=="electron_density") - return ELECTRON_DENSITY; - else if (name=="electron_velocity") - return ELECTRON_VELOCITY; - else if (name=="electron_temperature") - return ELECTRON_TEMPERATURE; - else if (name=="electric_potential") - return ELECTRIC_POTENTIAL; - else if (name=="electron_wavefunction") - return ELECTRON_WAVEFUNCTION; - else if (name=="electron_wavefunctions") - return ELECTRON_WAVEFUNCTIONS; - else if (name=="electron_wavefunction_energies") - return ELECTRON_WAVEFUNCTION_ENERGIES; - else if (name=="fermi_energy") - return FERMI_ENERGY; - else if (name=="momentum") - return MOMENTUM; - else if (name=="projected_velocity") - return PROJECTED_VELOCITY; - else if (name=="kinetic_temperature") - return KINETIC_TEMPERATURE; // temperature from total KE - else if (name=="thermal_energy") - return THERMAL_ENERGY; - else if (name=="kinetic_energy") - return KINETIC_ENERGY; - else if (name=="stress") - return STRESS; - else if (name=="kinetic_stress") - return KINETIC_STRESS; - else if (name=="eshelby_stress") - return ESHELBY_STRESS; - else if (name=="cauchy_born_stress") - return CAUCHY_BORN_STRESS; - else if (name=="cauchy_born_energy") - return CAUCHY_BORN_ENERGY; - else if (name=="cauchy_born_eshelby_stress") - return CAUCHY_BORN_ESHELBY_STRESS; - else if (name=="heat_flux") - return HEAT_FLUX; - else if (name=="charge_flux") - return CHARGE_FLUX; - else if (name=="species_flux") - return SPECIES_FLUX; - else if (name=="internal_energy") - return INTERNAL_ENERGY; - else if (name=="reference_potential_energy") - return REFERENCE_POTENTIAL_ENERGY; - else if (name=="potential_energy") - return POTENTIAL_ENERGY; - else if (name=="energy") - return ENERGY; - else if (name=="number_density") - return NUMBER_DENSITY; - else if (name=="transformed_stress") - return TRANSFORMED_STRESS; - else if (name=="vacancy_concentration") - return VACANCY_CONCENTRATION; - else if (name=="species_concentration") - return SPECIES_CONCENTRATION; - else if (name=="rotation") - return ROTATION; - else if (name=="stretch") - return STRETCH; - else if (name=="dipole_moment") - return DIPOLE_MOMENT; - else if (name=="quadrupole_moment") - return QUADRUPOLE_MOMENT; - else - throw ATC_Error(name + " is not a valid field"); - } - - inline bool is_intrinsic(const FieldName & field_enum) - { - if (field_enum==TEMPERATURE - || field_enum==DISPLACEMENT - || field_enum==VELOCITY - || field_enum==MASS_DENSITY - || field_enum==CHARGE_DENSITY - || field_enum==SPECIES_CONCENTRATION - || field_enum==KINETIC_TEMPERATURE - || field_enum==POTENTIAL_ENERGY - || field_enum==REFERENCE_POTENTIAL_ENERGY - ) return true; - else return false; - } - - inline std::string field_to_intrinsic_name(const FieldName index) - { - if (is_intrinsic(index)) { - return "NodalAtomic"+ATC_Utility::to_cap(field_to_string(index)); - } - else { - throw ATC_Error("field "+field_to_string(index)+" is not an intrinsic field"); - } - } - inline std::string field_to_restriction_name(const FieldName index) - { - if (is_intrinsic(index)) { - return "Restricted"+ATC_Utility::to_cap(field_to_string(index)); - } - else { - throw ATC_Error("field "+field_to_string(index)+" is not an intrinsic field"); - } - } - inline std::string field_to_prolongation_name(const FieldName index) - { - return "Prolonged"+ATC_Utility::to_cap(field_to_string(index)); - } - - - /** types of temperature definitions */ - enum TemperatureDefType { - NONE = 0, - KINETIC, - TOTAL - }; - - /** string to temperature definition enum */ - inline bool string_to_temperature_def(const std::string & name, TemperatureDefType & index) { - if (name=="none") - index = NONE; - else if (name=="kinetic") - index = KINETIC; - else if (name=="total") - index = TOTAL; - else { - throw ATC_Error("temperature operator type "+name+" not valid"); - return false; - } - - return true; - } - - /** solver types */ - enum SolverType { DIRECT=0, ITERATIVE}; - enum DirichletType {DIRICHLET_PENALTY=0, DIRICHLET_CONDENSE}; - - /** physics types */ - enum PhysicsType - { - NO_PHYSICS=0, // for post-processing only - THERMAL, - ELASTIC, - SHEAR, - THERMO_ELASTIC, - SPECIES // aka Mass - }; - - /** rhs types */ - enum FluxType - { - FLUX = 0, // has a source weighted by gradient of shape function - SOURCE, // has a source term weighted by the shape function - PRESCRIBED_SOURCE, // has a prescribed source term - ROBIN_SOURCE, // has a Robin source term - OPEN_SOURCE, // has a open boundary source term - EXTRINSIC_SOURCE, // has an extrinsic source term - NUM_FLUX - }; - - /** stiffness/ derivative of rhs types */ - enum StiffnessType - { - BB_STIFFNESS = 0, - NN_STIFFNESS, - BN_STIFFNESS, - NB_STIFFNESS, - NUM_STIFFNESS - }; - - /** LAMMPS atom type identifiers */ - enum IdType { - ATOM_TYPE=0, - ATOM_GROUP - }; - - /** molecule size identifiers */ - enum MolSize { - MOL_SMALL=0, - MOL_LARGE - }; - - /** basic */ - typedef std::pair PAIR; - - /** typedefs for compact set of bc values */ - typedef std::set < std::pair < int, double> > BC_SET; // node, value - typedef std::vector< BC_SET > BCS; // dof (node, value) - typedef std::set NSET; // nodeset - typedef std::set FSET; // faceset - typedef std::set ESET; // elementset - - /** typedefs for N and B integrand functions */ - typedef std::set ARG_NAMES; - typedef std::map > ARGS; - typedef ATC::MatrixDependencyManager FIELD; - typedef std::vector > GRAD_FIELD; - typedef std::map > FIELDS; - typedef std::map * > FIELD_POINTERS; - typedef std::map > FIELD_MATS; - typedef std::map > TAG_FIELDS; - typedef std::map > > GRAD_FIELDS; - typedef std::map > > GRAD_FIELD_MATS; - typedef std::map > MASS_MATS; - typedef std::map > CON_MASS_MATS; - typedef ATC::MatrixDependencyManager DENS_MAN; - typedef ATC::MatrixDependencyManager SPAR_MAN; - typedef ATC::MatrixDependencyManager PAR_SPAR_MAN; - typedef ATC::MatrixDependencyManager DIAG_MAN; - typedef ATC::MatrixDependencyManager PAR_DIAG_MAN; - - /** typedefs for WeakEquation evaluation */ - typedef Array2D RHS_MASK; - - /** typedefs for input/output */ - typedef std::map*> OUTPUT_LIST; - typedef std::map*> RESTART_LIST; - - typedef std::pair ID_PAIR; - typedef std::vector< std::pair > ID_LIST; - - /** misc typedefs */ - class XT_Function; - class UXT_Function; - typedef std::map > > SURFACE_SOURCE; - typedef std::map > > ROBIN_SURFACE_SOURCE; - typedef std::map > OPEN_SURFACE; - typedef std::map > VOLUME_SOURCE; - typedef std::map > ATOMIC_DATA; - - /** typedefs for FE_Mesh */ - typedef std::map > NODE_SET_MAP; - typedef std::map > ELEMENT_SET_MAP; - typedef std::map > FACE_SET_MAP; - - /** string to index */ - // inline vs. static is used to avoid compiler warnings that the function isn't used - // the compiler seems to just check if static functions are used in the file they're - // declared in rather than all the files that include the header, - // same for arrays (but not primitives, e.g. ints) hopefully this also speeds up the code - inline bool string_to_index(const std::string & dim, int & index, int & sgn) - { - char dir; - if (dim.empty()) return false; - sgn = (dim[0] == '-') ? -1 : 1; - dir = dim[dim.size()-1]; // dir is last character - if (dir == 'x') index = 0; - else if (dir == 'y') index = 1; - else if (dir == 'z') index = 2; - else return false; - return true; - } - - /** string to index */ - inline std::string index_to_string(const int &index) - { - if (index==0) return "x"; - else if (index==1) return "y"; - else if (index==2) return "z"; - return "unknown"; - } - - /** string to index */ - inline bool string_to_index(const std::string &dim, int &index) - { - if (dim=="x") - index = 0; - else if (dim=="y") - index = 1; - else if (dim=="z") - index = 2; - else - return false; - - return true; - } - - inline std::string print_mask(const Array2D & rhsMask) - { - std::string msg; - for (int i = 0; i < NUM_FIELDS; i++) { - FieldName field = (FieldName) i; - std::string name = field_to_string(field); - if (rhsMask(field,FLUX) - || rhsMask(field,SOURCE) - || rhsMask(field,PRESCRIBED_SOURCE) - || rhsMask(field,ROBIN_SOURCE) - || rhsMask(field,OPEN_SOURCE) - || rhsMask(field,EXTRINSIC_SOURCE)) { - msg = "RHS_MASK: " + name; - if (rhsMask(field,FLUX)) msg += " flux"; - if (rhsMask(field,SOURCE)) msg += " source"; - if (rhsMask(field,PRESCRIBED_SOURCE)) msg += " prescribed_src"; - if (rhsMask(field,ROBIN_SOURCE)) msg += " robin_src"; - if (rhsMask(field,OPEN_SOURCE)) msg += " open_src"; - if (rhsMask(field,EXTRINSIC_SOURCE)) msg += " extrinsic_src"; - } - } - return msg; - } -} - -#endif diff --git a/lib/atc/Array.h b/lib/atc/Array.h deleted file mode 100644 index 1c3f56a35a1..00000000000 --- a/lib/atc/Array.h +++ /dev/null @@ -1,320 +0,0 @@ -#ifndef ARRAY_H -#define ARRAY_H - -#include -#include -#include -#include - -// for macros -#include "MatrixDef.h" - -namespace ATC_matrix { - - /** - * @class Array - * @brief Base class for creating, sizing and operating on 1-D arrays of data - */ - -template -class Array { -public: - Array(); - Array(int len); - Array(const Array& A); - virtual ~Array(); - - // Resize and reinitialize the array - virtual void reset(int len); - //* resizes the matrix, copy what fits default to OFF - virtual void resize(int len, bool copy=false); - // Access method to get the element i: - T& operator() (int i); - const T& operator() (int i) const; - // Assignment - virtual Array& operator= (const Array &other); - virtual Array& operator= (const T &value); - // Get length of array - int size() const; - // Do I have this element? - bool has_member(T val) const; - // range - bool check_range(T min, T max) const; - void range(T & min, T & max) const; - // search an ordered array - int index(T& val) const; - // Return pointer to internal data - const T* data() const; - T* ptr() const; - // print - void print(std::string name = "") const; - // Dump templated type to disk; operation not safe for all types - void write_restart(FILE *f) const; - -protected: - int len_; - T *data_; -}; - -template -class AliasArray { -public: - AliasArray(); - AliasArray(const Array& A); - AliasArray(const AliasArray& A); - AliasArray(int len, T * A); - virtual ~AliasArray(); - virtual AliasArray& operator= (const Array &other); - virtual AliasArray& operator= (const T &value); - - const T& operator() (int i) const; - int size() const; - T* ptr() const; -protected: - int len_; - T *data_; -}; - -template -Array::Array(void) { - len_ = 0; - data_ = nullptr; -} - -template -Array::Array(int len) { - len_ = len; - data_ = new T[len_]; -} - -template -Array::Array(const Array& A) { - len_ = A.len_; - if (A.data_==nullptr) - data_ = nullptr; - else { - data_ = new T[len_]; - for(int i=0;i -Array::~Array() { - if (data_ != nullptr) delete[] data_; -} - -template -void Array::reset(int len) { - if (len_ == len) { // no size change; don't realloc memory - return; - } - else { // size change, realloc memory - len_ = len; - if (data_ != nullptr) - delete[] data_; - if (len_ > 0) - data_ = new T[len_]; - else { - data_ = nullptr; - len_ = 0; - } - } -} - -template -void Array::resize(int len, bool copy) { - if (len_ == len) { // no size change; don't realloc memory - return; - } - else { // size change, realloc memory - len_ = len; - if (len_ > 0) { - if (copy && data_ != nullptr) { - Array temp(*this); - delete[] data_; - data_ = new T[len_]; - for (int i = 0 ; i < len_; i++) { - if (i < temp.size()) - data_[i] = temp.data_[i]; - } - } - else { - if (data_ != nullptr) delete[] data_; - data_ = new T[len_]; - } - } - else { - data_ = nullptr; - len_ = 0; - } - } -} - -template -T& Array::operator() (int i) { - return data_[i]; -} - -template -Array& Array::operator= (const Array &other) { - if (data_ == nullptr) { // initialize my internal storage to match LHS - len_ = other.len_; - if (other.data_==nullptr) - data_ = nullptr; - else - data_ = new T[len_]; - } - for(int i=0;i -Array& Array::operator= (const T &value) { - for(int i=0;i -const T& Array::operator() (int i) const { - return data_[i]; -} - -template -int Array::size(void) const { - return len_; -} - -template -bool Array::has_member(T val) const { - int i; - bool retval = false; - for(i=0;i -bool Array::check_range(T min, T max) const { - int i; - for(i=0;i max) return false; - else if (val < min) return false; - } - return true; -} - -template -void Array::range(T& min, T& max) const { - int i; - min = max = data_[0]; - for(i=1;i max) max = val; - else if (val < min) min = val; - } -} - - -template -int Array::index(T& val) const { - int idx = -1; - int i; - for(i=0;i -void Array::write_restart(FILE *f) const { - fwrite(&len_,sizeof(int),1,f); - if (len_ > 0) - fwrite(data_,sizeof(T),len_,f); -} - -template -const T* Array::data() const { - return data_; -} -template -T* Array::ptr() const { - return data_; -} - -template -void Array::print(std::string name) const { - std::cout << "------- Begin "< -AliasArray::AliasArray(void) { -} - -template -AliasArray::AliasArray(const AliasArray & other) { - len_ = other.size(); - data_ = other.ptr(); -} - -// for a mem continguous slice -template -AliasArray::AliasArray(int len, T * ptr) { - len_ = len; - data_ = ptr; -} - -template -AliasArray::AliasArray(const Array& A) { - len_ = A.len_; - data_ = A.ptr(); -} - -template -AliasArray::~AliasArray(void) { - len_ = 0; - data_ = nullptr; // trick base class into not deleting parent data -} - -template -AliasArray& AliasArray::operator= (const Array &other) { - len_ = other.size(); - data_ = other.ptr(); - return *this; -} - -template -AliasArray& AliasArray::operator= (const T &value) { - for(int i=0;i < len_;i++) - data_[i] = value; - return *this; -} - -template -const T& AliasArray::operator() (int i) const { - return data_[i]; -} - -template -int AliasArray::size(void) const { - return len_; -} - -template -T* AliasArray::ptr() const { - return data_; -} - - -} // end namespace -#endif // Array.h diff --git a/lib/atc/Array2D.h b/lib/atc/Array2D.h deleted file mode 100644 index de255563e3d..00000000000 --- a/lib/atc/Array2D.h +++ /dev/null @@ -1,193 +0,0 @@ -#ifndef ARRAY2D_H -#define ARRAY2D_H - -#include -#include -#include -#include - -#include "Array.h" - -// for macros -#include "MatrixDef.h" - -namespace ATC_matrix { - - /** - * @class Array2D - * @brief Base class for creating, sizing and operating on 2-D arrays of data - */ - -template -class Array2D { -public: - Array2D(); - Array2D(int nrows, int ncols); - Array2D(const Array2D& A); // copy constructor - ~Array2D(); - - // Resize and reinitalize matrix - void reset(int nrows, int ncols); - // Access method to get the (i,j) element: - T& operator() (int i, int j); - // Access method to get the i-th col - AliasArray column(int i) const; - // Access method to get the (i,j) element: - const T& operator() (int i, int j) const; - // Copy operator - Array2D& operator= (const Array2D& other); - // assignment operator - Array2D& operator= (const T other); - // Get size of Array2D - int nRows() const; - int nCols() const; - // Do I have this element? - bool has_member(T val) const; - // print - void print(std::string name ="") const; - // Dump templated type to disk; operation not safe for all types - void write_restart(FILE *f) const; - -private: - int nrows_, ncols_; - T *data_; -}; - -template -Array2D::Array2D() { - nrows_ = 0; - ncols_ = 0; - data_ = nullptr; -} - -template -Array2D::Array2D(int nrows, int ncols) { - nrows_ = nrows; - ncols_ = ncols; - data_ = new T[nrows_ * ncols_]; -} - -template -Array2D::Array2D(const Array2D& A) { - nrows_ = A.nrows_; - ncols_ = A.ncols_; - if (A.data_==nullptr) - data_ = nullptr; - else { - data_ = new T[nrows_ * ncols_]; - for(int i=0;i -void Array2D::reset(int nrows, int ncols) { - if (nrows_ == nrows && ncols_ == ncols) { // no size change; don't realloc memory - return; - } - else { // size changed; realloc memory - nrows_ = nrows; - ncols_ = ncols; - if (data_ != nullptr) - delete [] data_; - if (ncols_ > 0 && nrows_ > 0) - data_ = new T[nrows_ * ncols_]; - else { - data_ = nullptr; - nrows_ = 0; - ncols_ = 0; - } - } -} - -template -T& Array2D::operator() (int row, int col) { - // Array bounds checking - return data_[col*nrows_ + row]; -} - -template -const T& Array2D::operator() (int row, int col) const { - // Array bounds checking - return data_[col*nrows_ + row]; -} - -template -AliasArray Array2D::column(int col) const { - // Array bounds checking - return AliasArray(nrows_,&(data_[col*nrows_])); -} - -template -Array2D& Array2D::operator= (const Array2D& other) { - if (data_ == nullptr) { // initialize my internal storage to match LHS - nrows_ = other.nrows_; - ncols_ = other.ncols_; - if (other.data_==nullptr) - data_ = nullptr; - else - data_ = new T[nrows_ * ncols_]; - } - for(int i=0;i -Array2D& Array2D::operator= (const T other) { - for(int i=0;i -int Array2D::nRows() const { - return nrows_; -} - -template -int Array2D::nCols() const { - return ncols_; -} - -template -bool Array2D::has_member(T val) const { - int i; - bool retval = false; - for(i=0;i -void Array2D::write_restart(FILE *f) const { - fwrite(&nrows_,sizeof(int),1,f); - fwrite(&ncols_,sizeof(int),1,f); - if (nrows_*ncols_ > 0) - fwrite(data_,sizeof(T),nrows_*ncols_,f); -} - -template -Array2D::~Array2D() { - if (data_ != nullptr) - delete[] data_; -} - -template -void Array2D::print(std::string name) const { - std::cout << "------- Begin "< * source, SmallMoleculeSet * smallMoleculeSet, PerAtomQuantity * atomPositions) : AtomToSmallMoleculeTransfer(atc, source, smallMoleculeSet), atomPositions_(atomPositions) - { - atomPositions_->register_dependence(this); - } - - //-------------------------------------------------------- - // Destructor - //-------------------------------------------------------- - SmallMoleculeCentroid::~SmallMoleculeCentroid() - { - atomPositions_->remove_dependence(this); - } - - //-------------------------------------------------------- - // Quantity - //-------------------------------------------------------- - void SmallMoleculeCentroid::reset_quantity() const - { - const LammpsInterface * lammps(atc_->lammps_interface()); - const DENS_MAT & sourceMatrix(source_->quantity()); // source is always a scalar quantity here \sum m_i \x_i - double xi[3], xj[3], xjImage[3]; - const DENS_MAT & atomPosMatrix(atomPositions_->quantity()); - int nLocalMol = smallMoleculeSet_->local_molecule_count(); - quantity_.reset(nLocalMol,atc_->nsd()); - for (int i = 0; i < nLocalMol; i++) { - const set & atomsLocalMolArray = smallMoleculeSet_->atoms_by_local_molecule(i); - set::const_iterator atomsLocalMolID; - double totalSourceMol = 0.0; // for total source - for (atomsLocalMolID = atomsLocalMolArray.begin(); atomsLocalMolID != atomsLocalMolArray.end(); atomsLocalMolID++) { - totalSourceMol += sourceMatrix(*atomsLocalMolID,0); - } // compute total source - atomsLocalMolID = atomsLocalMolArray.begin(); - for (int j = 0; j < atc_->nsd(); j++) { - xi[j] = atomPosMatrix(*atomsLocalMolID,j); - } - for (atomsLocalMolID = atomsLocalMolArray.begin(); atomsLocalMolID != atomsLocalMolArray.end(); atomsLocalMolID++) { - - for (int j = 0; j < atc_->nsd(); j++){ - xj[j] = atomPosMatrix(*atomsLocalMolID,j); - } - lammps->closest_image(xi,xj,xjImage); - for (int j = 0; j < atc_->nsd() ; j++) { - quantity_(i,j) += sourceMatrix(*atomsLocalMolID,0) * xjImage[j]/totalSourceMol; - } - } - } - } - - //-------------------------------------------------------- - //-------------------------------------------------------- - // Class SmallMoleculeDipoleMoment - //-------------------------------------------------------- - //-------------------------------------------------------- - - //-------------------------------------------------------- - // Constructor - //-------------------------------------------------------- - - SmallMoleculeDipoleMoment::SmallMoleculeDipoleMoment(ATC_Method * atc, PerAtomQuantity * source, SmallMoleculeSet * smallMoleculeSet, PerAtomQuantity * atomPositions, SmallMoleculeCentroid * centroid) : SmallMoleculeCentroid(atc, source, smallMoleculeSet, atomPositions), centroid_(centroid) //check here - { - centroid_->register_dependence(this); - } - - //-------------------------------------------------------- - // Destructor - //-------------------------------------------------------- - - SmallMoleculeDipoleMoment::~SmallMoleculeDipoleMoment() - { - centroid_->remove_dependence(this); - } - - //-------------------------------------------------------- - // Quantity - //-------------------------------------------------------- - void SmallMoleculeDipoleMoment::reset_quantity() const - { - const LammpsInterface * lammps(atc_->lammps_interface()); - const DENS_MAT & sourceMatrix(source_->quantity()); // source is always a scalar quantity here \sum m_i - const DENS_MAT & atomPosMatrix(atomPositions_->quantity()); - int nLocalMol = smallMoleculeSet_->local_molecule_count(); - int nsd = atc_->nsd(); - quantity_.reset(nLocalMol,nsd); - double dx[3]; - - //call the SmallMoleculeCentroid here to find Centroid .... - const DENS_MAT & centroidMolMatrix(centroid_->quantity()); - for (int i = 0; i < nLocalMol; i++) { - const set & atomsLocalMolArray = smallMoleculeSet_->atoms_by_local_molecule(i); - set::const_iterator atomsLocalMolID;; - for (atomsLocalMolID = atomsLocalMolArray.begin(); atomsLocalMolID != atomsLocalMolArray.end();atomsLocalMolID++) { - for (int j = 0; j < nsd; j++) { - dx[j] = atomPosMatrix(*atomsLocalMolID,j) - centroidMolMatrix(i,j); - } - lammps->minimum_image(dx[0], dx[1], dx[2]); - for(int j = 0; j < nsd; j++) { - quantity_(i,j) += sourceMatrix(*atomsLocalMolID,0) * dx[j]; - } - } - } - } - - //-------------------------------------------------------- - // Class SmallMoleculeQuadrupoleMoment - //-------------------------------------------------------- - //-------------------------------------------------------- - - //-------------------------------------------------------- - // Constructor - //-------------------------------------------------------- - - SmallMoleculeQuadrupoleMoment::SmallMoleculeQuadrupoleMoment(ATC_Method * atc, PerAtomQuantity * source, SmallMoleculeSet * smallMoleculeSet, PerAtomQuantity * atomPositions, SmallMoleculeCentroid * centroid) : SmallMoleculeCentroid(atc, source, smallMoleculeSet, atomPositions), centroid_(centroid) - { - centroid_->register_dependence(this); - } - - //-------------------------------------------------------- - // Destructor - //-------------------------------------------------------- - - SmallMoleculeQuadrupoleMoment::~SmallMoleculeQuadrupoleMoment() - { - centroid_->remove_dependence(this); - } - - //-------------------------------------------------------- - // Quantity - //-------------------------------------------------------- - - void SmallMoleculeQuadrupoleMoment::reset_quantity() const - { - const LammpsInterface * lammps(atc_->lammps_interface()); - const DENS_MAT & sourceMatrix(source_->quantity()); // source is always a scalar quantity here \sum m_i - const DENS_MAT & atomPosMatrix(atomPositions_->quantity()); - int nLocalMol = smallMoleculeSet_->local_molecule_count(); - int nsd = atc_->nsd(); - quantity_.reset(nLocalMol,nsd); - double dx[3]; - //call the SmallMoleculeCentroid here to find Centroid .... - const DENS_MAT & centroidMolMatrix(centroid_->quantity()); - for (int i = 0; i < nLocalMol; i++) { - const set & atomsLocalMolArray = smallMoleculeSet_->atoms_by_local_molecule(i); - set::const_iterator atomsLocalMolID;; - for (atomsLocalMolID = atomsLocalMolArray.begin(); atomsLocalMolID != atomsLocalMolArray.end();atomsLocalMolID++) { - for (int j = 0; j < nsd; j++) { - dx[j] = atomPosMatrix(*atomsLocalMolID,j) - centroidMolMatrix(i,j); - } - lammps->minimum_image(dx[0], dx[1], dx[2]); - for(int j = 0; j < nsd; j++) { - quantity_(i,j) += 0.5*sourceMatrix(*atomsLocalMolID,0) * dx[j] * dx[2]; - /* quantity_(i,3*j) += 0.5*sourceMatrix(*atomsLocalMolID,0) * dx[j]*dx[0]; - quantity_(i,3*j+1) += 0.5*sourceMatrix(*atomsLocalMolID,0) * dx[j]*dx[1]; - quantity_(i,3*j+2) += 0.5*sourceMatrix(*atomsLocalMolID,0) * dx[j]*dx[2]; */ - } - } - } - } - - //-------------------------------------------------------- - // Constructor - //-------------------------------------------------------- - MotfShapeFunctionRestriction::MotfShapeFunctionRestriction(PerMoleculeQuantity * source, - SPAR_MAN * shapeFunction) : - MatToMatTransfer(source), - shapeFunction_(shapeFunction) - { - shapeFunction_->register_dependence(this); - } - - //-------------------------------------------------------- - // Destructor - //-------------------------------------------------------- - MotfShapeFunctionRestriction::~MotfShapeFunctionRestriction() - { - shapeFunction_->remove_dependence(this); - } - - //-------------------------------------------------------- - // reset_quantity - //-------------------------------------------------------- - void MotfShapeFunctionRestriction::reset_quantity() const - { - // computes nodeData = N*atomData where N are the shape functions - const DENS_MAT & sourceMatrix(source_->quantity()); - // reallocate memory only if sizing has changed - const SPAR_MAT & shapeFunctionMatrix(shapeFunction_->quantity()); - quantity_.resize(shapeFunctionMatrix.nCols(),sourceMatrix.nCols()); - - local_restriction(sourceMatrix,shapeFunctionMatrix); - - // communicate for total restriction - int count = quantity_.nRows()*quantity_.nCols(); - lammpsInterface_->allsum(_workspace_.ptr(),quantity_.ptr(),count); - } - - //-------------------------------------------------------- - // local_restriction - //-------------------------------------------------------- - void MotfShapeFunctionRestriction::local_restriction(const DENS_MAT & sourceMatrix, - const SPAR_MAT & shapeFunctionMatrix) const - { - if (sourceMatrix.nRows() > 0) - _workspace_ = shapeFunctionMatrix.transMat(sourceMatrix); - else - _workspace_.reset(quantity_.nRows(),quantity_.nCols()); - } - -} // end namespace diff --git a/lib/atc/AtomToMoleculeTransfer.h b/lib/atc/AtomToMoleculeTransfer.h deleted file mode 100644 index 6ebfa2f9a2e..00000000000 --- a/lib/atc/AtomToMoleculeTransfer.h +++ /dev/null @@ -1,239 +0,0 @@ -// A class for defining transfer operations molecular centers of mass (centroid), dipole moments, quadrupole moments - -#ifndef ATOM_TO_MOLECULE_TRANSFER_H -#define ATOM_TO_MOLECULE_TRANSFER_H - -#include - -// ATC_Method headers -#include "TransferOperator.h" -#include "MoleculeSet.h" -#include "PaqAtcUtility.h" - -namespace ATC { - - // forward declarations - class ATC_Method; - - /** - * @class PerMoleculeQuantity - * - */ - - template - class PerMoleculeQuantity : public DenseMatrixTransfer { - - public: - - PerMoleculeQuantity(ATC_Method * atc):DenseMatrixTransfer(), atc_(atc) {}; - - virtual ~PerMoleculeQuantity() {}; - - protected: - - /** utility object for atc information */ - ATC_Method * atc_; - - private: - - //do not define - PerMoleculeQuantity(); - - }; - - - /** - * @class AtomtoSmallMoleculeTransfer - * @brief Class for defining objects to transfer total mass or charge of a molecule - */ - template - class AtomToSmallMoleculeTransfer : public PerMoleculeQuantity { - - public: - - //constructor - // had to define all functions in header, not sure why (JAT, 12/14/11) - AtomToSmallMoleculeTransfer(ATC_Method * atc, PerAtomQuantity * source, SmallMoleculeSet * smallMoleculeSet) : - PerMoleculeQuantity(atc), - source_(source), - smallMoleculeSet_(smallMoleculeSet) - { - source_->register_dependence(this); - smallMoleculeSet_->register_dependence(this); - }; - - //destructor - virtual ~AtomToSmallMoleculeTransfer() - { - source_->remove_dependence(this); - smallMoleculeSet_->remove_dependence(this); - }; - - // apply transfer operator - void reset_quantity() const - { - const DenseMatrix & sourceMatrix(source_->quantity()); - int nLocalMol = smallMoleculeSet_->local_molecule_count(); - (this->quantity_).reset(nLocalMol,sourceMatrix.nCols()); - for (int i = 0; i < nLocalMol ; i++) { - const std::set & atomsLocalMolArray = smallMoleculeSet_->atoms_by_local_molecule(i); - std::set::const_iterator atomsLocalMolID; - for (atomsLocalMolID = atomsLocalMolArray.begin(); atomsLocalMolID!= atomsLocalMolArray.end();atomsLocalMolID++) { - for (int j = 0; j < sourceMatrix.nCols(); j++){ - (this->quantity_)(i,j) += sourceMatrix(*atomsLocalMolID,j); - } - } - } - }; - - protected: - - // pointer to source atomic quantity data - PerAtomQuantity * source_; - // pointer to molecule data - SmallMoleculeSet * smallMoleculeSet_; - - private: - - // do not define - AtomToSmallMoleculeTransfer(); - - }; - - /** - * @class SmallMoleculeCentroid - * @brief Class for defining objects to transfer molecular centroid (center of mass) - */ - - - class SmallMoleculeCentroid : public AtomToSmallMoleculeTransfer { - - public: - - //constructor - SmallMoleculeCentroid(ATC_Method * atc, PerAtomQuantity * source, SmallMoleculeSet * smallMoleculeSet, PerAtomQuantity * atomPositions); - - //destructor - virtual ~SmallMoleculeCentroid(); - - // apply transfer operator - virtual void reset_quantity() const; - - protected: - - // pointer to source atomic quantity date : positions of atoms in a molecule - PerAtomQuantity * atomPositions_; - - private: - - //do not define - SmallMoleculeCentroid(); - - }; - - /** - * @class SmallMoleculeDipoleMoment - * @brief Class for defining objects to transfer molecular dipole moments - */ - - class SmallMoleculeDipoleMoment : public SmallMoleculeCentroid { - - public: - - //constructor - SmallMoleculeDipoleMoment(ATC_Method * atc, PerAtomQuantity * source, SmallMoleculeSet * smallMoleculeSet, PerAtomQuantity * atomPositions, SmallMoleculeCentroid * centroid); - - //destructor - virtual ~SmallMoleculeDipoleMoment(); - - // apply transfer operator - virtual void reset_quantity() const; - - protected: - - //pointer to the centroid data - SmallMoleculeCentroid * centroid_; - - private: - - //do not define - SmallMoleculeDipoleMoment(); - -}; - - /** - * @class AtomToFeTransfer - * @brief Class for defining objects to transfer molecular quadrupole moments - */ - - - class SmallMoleculeQuadrupoleMoment : public SmallMoleculeCentroid { - - public: - - //constructor - SmallMoleculeQuadrupoleMoment(ATC_Method * atc, PerAtomQuantity * source, SmallMoleculeSet * smallMoleculeSet, PerAtomQuantity * atomPositions, SmallMoleculeCentroid * centroid); - - //destructor - virtual ~SmallMoleculeQuadrupoleMoment(); - - //apply transfer operator - virtual void reset_quantity() const; - - protected: - - //pointer to the centroid data - SmallMoleculeCentroid * centroid_; - - private: - - //do not define - SmallMoleculeQuadrupoleMoment(); - - }; - - /** - * @class MotfShapeFunctionRestriction - * @brief Class for defining objects that transfer atomistic quantities to FE using shape functions - * (implements restrict_volumetric_quantity) - */ - - class MotfShapeFunctionRestriction : public MatToMatTransfer { - - public: - - // constructor - MotfShapeFunctionRestriction(PerMoleculeQuantity * source, - SPAR_MAN * shapeFunction); - - // destructor - virtual ~MotfShapeFunctionRestriction(); - - /** apply transfer operator */ - virtual void reset_quantity() const; - - protected: - - /** reference to shape function matrix */ - SPAR_MAN * shapeFunction_; - - /** persistent workspace */ - - - mutable DENS_MAT _workspace_; - - /** applies restriction operation on this processor */ - virtual void local_restriction(const DENS_MAT & sourceMatrix, - const SPAR_MAT & shapeFunctionMatrix) const; - - private: - - // do not define - MotfShapeFunctionRestriction(); - - }; - -} -#endif - - diff --git a/lib/atc/AtomicRegulator.cpp b/lib/atc/AtomicRegulator.cpp deleted file mode 100644 index 8f67bdbe346..00000000000 --- a/lib/atc/AtomicRegulator.cpp +++ /dev/null @@ -1,990 +0,0 @@ -// ATC Headers -#include "AtomicRegulator.h" -#include "ATC_Error.h" -#include "ATC_Coupling.h" -#include "PrescribedDataManager.h" -#include "TimeIntegrator.h" -#include "LinearSolver.h" - -using std::map; -using std::string; -using std::set; -using std::pair; - -namespace ATC { - - - // only one regulator method at time, i.e. fixed & flux, thermo & elastic - // regulator manages lambda variables, creates new ones when requested with dimensions and zero ics (map of tag to lambda) - // regulator keeps track of which lambda are being used, unused lambdas deleted (map of tag to bool), all tags set to unused on start of initialization - // method requests needed lambda from regulator - // method sets up all needed linear solvers, null linear solver does nothing - // regulator adds nodes to fixed or fluxed lists it owns, based on localization and type - // method gets lists of fixed nodes and fluxed nodes - // method lumps fluxed lambdas and truncates fixed lambdas based on single localized bool in regulator - // inherited methods should be fixed, fluxed, combined - - //-------------------------------------------------------- - //-------------------------------------------------------- - // Class AtomicRegulator - //-------------------------------------------------------- - //-------------------------------------------------------- - - //-------------------------------------------------------- - // Constructor - //-------------------------------------------------------- - AtomicRegulator::AtomicRegulator(ATC_Coupling * atc, - const string & regulatorPrefix) : - atc_(atc), - howOften_(1), - needReset_(true), - maxIterations_(myMaxIterations), - tolerance_(myTolerance), - regulatorTarget_(NONE), - couplingMode_(UNCOUPLED), - nNodes_(0), - nsd_(atc_->nsd()), - nLocal_(0), - useLocalizedLambda_(false), - useLumpedLambda_(false), - timeFilter_(nullptr), - regulatorMethod_(nullptr), - boundaryIntegrationType_(NO_QUADRATURE), - regulatorPrefix_(regulatorPrefix) - { - applyInDirection_.resize(atc_->nsd(),true); - } - - //-------------------------------------------------------- - // Destructor - //-------------------------------------------------------- - AtomicRegulator::~AtomicRegulator() - { - delete_method(); - set_all_data_to_unused(); - delete_unused_data(); - } - - //-------------------------------------------------------- - // delete_method: - // deletes the method - //-------------------------------------------------------- - void AtomicRegulator::delete_method() - { - if (regulatorMethod_) - delete regulatorMethod_; - } - - //-------------------------------------------------------- - // delete_unused_data: - // deletes all data that is currently not in use - //-------------------------------------------------------- - void AtomicRegulator::delete_unused_data() - { - map >::iterator it; - for (it = regulatorData_.begin(); it != regulatorData_.end(); it++) { - if (((it->second).first)) { - delete (it->second).second; - regulatorData_.erase(it); - } - } - } - - //-------------------------------------------------------- - // get_regulator_data: - // gets a pointer to the requested data, is crated if - // if doesn't exist - //-------------------------------------------------------- - DENS_MAN * AtomicRegulator::regulator_data(const string tag, int nCols) - { - DENS_MAN * data(nullptr); - map >::iterator it = regulatorData_.find(tag); - if (it == regulatorData_.end()) { - data = new DENS_MAN(nNodes_,nCols); - regulatorData_.insert(pair >(tag,pair(false,data))); - } - else { - data = (it->second).second; - if ((data->nRows() != nNodes_) || (data->nCols() != nCols)) { - data->reset(nNodes_,nCols); - } - (it->second).first = false; - } - return data; - } - - //-------------------------------------------------------- - // get_regulator_data: - // gets a pointer to the requested data, or nullptr if - // if doesn't exist - //-------------------------------------------------------- - const DENS_MAN * AtomicRegulator::regulator_data(const string tag) const - { - map >::const_iterator it = regulatorData_.find(tag); - if (it == regulatorData_.end()) { - return nullptr; - } - else { - return const_cast((it->second).second); - } - } - - //-------------------------------------------------------- - // set_all_data_to_unused: - // sets bool such that all data is unused - //-------------------------------------------------------- - void AtomicRegulator::set_all_data_to_unused() - { - map >::iterator it; - for (it = regulatorData_.begin(); it != regulatorData_.end(); it++) { - (it->second).first = true; - } - } - - //-------------------------------------------------------- - // set_all_data_to_used: - // sets bool such that all data is used - //-------------------------------------------------------- - void AtomicRegulator::set_all_data_to_used() - { - map >::iterator it; - for (it = regulatorData_.begin(); it != regulatorData_.end(); it++) { - (it->second).first = false; - } - } - - //-------------------------------------------------------- - // modify: - // parses and adjusts controller state based on - // user input, in the style of LAMMPS user input - //-------------------------------------------------------- - bool AtomicRegulator::modify(int /* narg */, char **arg) - { - bool foundMatch = false; - - // set parameters for numerical matrix solutions - /*! \page man_control fix_modify AtC control - \section syntax - fix_modify AtC control \n - - physics_type (string) = thermal | momentum\n - - solution_parameter (string) = max_iterations | tolerance\n - - fix_modify AtC transfer control max_iterations \n - - max_iterations (int) = maximum number of iterations that will be used by iterative matrix solvers\n - - fix_modify AtC transfer control tolerance \n - - tolerance (float) = relative tolerance to which matrix equations will be solved\n - - \section examples - fix_modify AtC control thermal max_iterations 10 \n - fix_modify AtC control momentum tolerance 1.e-5 \n - \section description - Sets the numerical parameters for the matrix solvers used in the specified control algorithm. Many solution approaches require iterative solvers, and these methods enable users to provide the maximum number of iterations and the relative tolerance. - \section restrictions - only for be used with specific controllers : - thermal, momentum \n - They are ignored if a lumped solution is requested - \section related - \section default - max_iterations is the number of rows in the matrix\n - tolerance is 1.e-10 - */ - int argIndex = 0; - if (strcmp(arg[argIndex],"max_iterations")==0) { - argIndex++; - maxIterations_ = atoi(arg[argIndex]); - if (maxIterations_ < 1) { - throw ATC_Error("Bad maximum iteration count"); - } - needReset_ = true; - foundMatch = true; - } - else if (strcmp(arg[argIndex],"tolerance")==0) { - argIndex++; - tolerance_ = atof(arg[argIndex]); - if (tolerance_ < 0.) { - throw ATC_Error("Bad tolerance value"); - } - needReset_ = true; - foundMatch = true; - } - - /*! \page man_localized_lambda fix_modify AtC control localized_lambda - \section syntax - fix_modify AtC control localized_lambda - \section examples - fix_modify atc control localized_lambda on \n - \section description - Turns on localization algorithms for control algorithms to restrict the influence of FE coupling or boundary conditions to a region near the boundary of the MD region. Control algorithms will not affect atoms in elements not possessing faces on the boundary of the region. Flux-based control is localized via row-sum lumping while quantity control is done by solving a truncated matrix equation. - \section restrictions - \section related - \section default - Default is off. - */ - else if (strcmp(arg[argIndex],"localized_lambda")==0) { - argIndex++; - if (strcmp(arg[argIndex],"on")==0) { - useLocalizedLambda_ = true; - foundMatch = true; - } - else if (strcmp(arg[argIndex],"off")==0) { - useLocalizedLambda_ = false; - foundMatch = true; - } - } - - - - /*! \page man_lumped_lambda_solve fix_modify AtC control lumped_lambda_solve - \section syntax - fix_modify AtC control lumped_lambda_solve - \section examples - fix_modify atc control lumped_lambda_solve on \n - \section description - Command to use or not use lumped matrix for lambda solve - \section restrictions - \section related - \section default - */ - else if (strcmp(arg[argIndex],"lumped_lambda_solve")==0) { - argIndex++; - if (strcmp(arg[argIndex],"on")==0) { - useLumpedLambda_ = true; - foundMatch = true; - } - else if (strcmp(arg[argIndex],"off")==0) { - useLumpedLambda_ = false; - foundMatch = true; - } - } - - /*! \page man_mask_direction fix_modify AtC control mask_direction - \section syntax - fix_modify AtC control mask_direction - \section examples - fix_modify atc control mask_direction 0 on \n - \section description - Command to mask out certain dimensions from the atomic regulator - \section restrictions - \section related - \section default - */ - else if (strcmp(arg[argIndex],"mask_direction")==0) { - argIndex++; - int dir = atoi(arg[argIndex]); - argIndex++; - if (strcmp(arg[argIndex],"on")==0) { - applyInDirection_[dir] = false; - foundMatch = true; - } - else if (strcmp(arg[argIndex],"off")==0) { - applyInDirection_[dir] = true; - foundMatch = true; - } - } - - return foundMatch; - } - - //-------------------------------------------------------- - // reset_nlocal: - // resizes lambda force if necessary - //-------------------------------------------------------- - void AtomicRegulator::reset_nlocal() - { - nLocal_ = atc_->nlocal(); - if (regulatorMethod_) - regulatorMethod_->reset_nlocal(); - } - //-------------------------------------------------------- - // reset_atom_materials: - // resets the localized atom to material map - //-------------------------------------------------------- - void AtomicRegulator::reset_atom_materials(const Array & elementToMaterialMap, - const MatrixDependencyManager * atomElement) - { - if (regulatorMethod_) - regulatorMethod_->reset_atom_materials(elementToMaterialMap, - atomElement); - } - //-------------------------------------------------------- - // reset_method: - // sets up methods, if necessary - //-------------------------------------------------------- - void AtomicRegulator::reset_method() - { - // set up defaults for anything that didn't get set - if (!regulatorMethod_) - regulatorMethod_ = new RegulatorMethod(this); - if (!timeFilter_) - timeFilter_ = (atc_->time_filter_manager())->construct(); - } - //-------------------------------------------------------- - // md_fixed_nodes: - // determines if any fixed nodes overlap the MD region - //-------------------------------------------------------- - bool AtomicRegulator::md_fixed_nodes(FieldName fieldName) const - { - FixedNodes fixedNodes(atc_,fieldName); - const set & myNodes(fixedNodes.quantity()); - if (myNodes.size() == 0) { - return false; - } - else { - return true; - } - } - //-------------------------------------------------------- - // md_flux_nodes: - // determines if any nodes with fluxes overlap the MD region - //-------------------------------------------------------- - bool AtomicRegulator::md_flux_nodes(FieldName fieldName) const - { - FluxNodes fluxNodes(atc_,fieldName); - const set & myNodes(fluxNodes.quantity()); - if (myNodes.size() == 0) { - return false; - } - else { - return true; - } - } - //-------------------------------------------------------- - // construct_methods: - // sets up methods before a run - //-------------------------------------------------------- - void AtomicRegulator::construct_methods() - { - // get base-line data that was set in stages 1 & 2 of ATC_Method::initialize - // computational geometry - nNodes_ = atc_->num_nodes(); - - // make sure consistent boundary integration is being used - atc_->set_boundary_integration_type(boundaryIntegrationType_); - } - - //-------------------------------------------------------- - // construct_transfers: - // pass through to appropriate transfer constuctors - //-------------------------------------------------------- - void AtomicRegulator::construct_transfers() - { - regulatorMethod_->construct_transfers(); - } - - //-------------------------------------------------------- - // initialize: - // sets up methods before a run - //-------------------------------------------------------- - void AtomicRegulator::initialize() - { - regulatorMethod_->initialize(); - needReset_ = false; - } - - //-------------------------------------------------------- - // output: - // pass through to appropriate output methods - //-------------------------------------------------------- - void AtomicRegulator::output(OUTPUT_LIST & outputData) const - { - regulatorMethod_->output(outputData); - } - - //-------------------------------------------------------- - // finish: - // pass through to appropriate end-of-run methods - //-------------------------------------------------------- - void AtomicRegulator::finish() - { - regulatorMethod_->finish(); - set_all_data_to_unused(); - } - - //-------------------------------------------------------- - // apply_pre_predictor: - // applies the controller in the pre-predictor - // phase of the time integrator - //-------------------------------------------------------- - void AtomicRegulator::apply_pre_predictor(double dt, int timeStep) - { - if (timeStep % howOften_==0) // apply full integration scheme, including filter - regulatorMethod_->apply_pre_predictor(dt); - } - - //-------------------------------------------------------- - // apply_mid_predictor: - // applies the controller in the mid-predictor - // phase of the time integrator - //-------------------------------------------------------- - void AtomicRegulator::apply_mid_predictor(double dt, int timeStep) - { - if (timeStep % howOften_==0) // apply full integration scheme, including filter - regulatorMethod_->apply_mid_predictor(dt); - } - - //-------------------------------------------------------- - // apply_post_predictor: - // applies the controller in the post-predictor - // phase of the time integrator - //-------------------------------------------------------- - void AtomicRegulator::apply_post_predictor(double dt, int timeStep) - { - if (timeStep % howOften_==0) // apply full integration scheme, including filter - regulatorMethod_->apply_post_predictor(dt); - } - - //-------------------------------------------------------- - // apply_pre_corrector: - // applies the controller in the pre-corrector phase - // of the time integrator - //-------------------------------------------------------- - void AtomicRegulator::apply_pre_corrector(double dt, int timeStep) - { - if (timeStep % howOften_==0) // apply full integration scheme, including filter - regulatorMethod_->apply_pre_corrector(dt); - } - - //-------------------------------------------------------- - // apply_post_corrector: - // applies the controller in the post-corrector phase - // of the time integrator - //-------------------------------------------------------- - void AtomicRegulator::apply_post_corrector(double dt, int timeStep) - { - if (timeStep % howOften_==0) // apply full integration scheme, including filter - regulatorMethod_->apply_post_corrector(dt); - } - - //-------------------------------------------------------- - // pre_exchange - //-------------------------------------------------------- - void AtomicRegulator::pre_exchange() - { - regulatorMethod_->pre_exchange(); - } - - //-------------------------------------------------------- - // pre_force - //-------------------------------------------------------- - void AtomicRegulator::pre_force() - { - regulatorMethod_->post_exchange(); - } - - //-------------------------------------------------- - // pack_fields - // bundle all allocated field matrices into a list - // for output needs - //-------------------------------------------------- - void AtomicRegulator::pack_fields(RESTART_LIST & data) - { - map >::iterator it; - for (it = regulatorData_.begin(); it != regulatorData_.end(); it++) { - data[(it->first)] = &(((it->second).second)->set_quantity()); - } - } - - //-------------------------------------------------------- - // compute_boundary_flux: - // computes the boundary flux to be consistent with - // the controller - //-------------------------------------------------------- - void AtomicRegulator::compute_boundary_flux(FIELDS & fields) - { - regulatorMethod_->compute_boundary_flux(fields); - } - - //-------------------------------------------------------- - // add_to_rhs: - // adds any controller contributions to the FE rhs - //-------------------------------------------------------- - void AtomicRegulator::add_to_rhs(FIELDS & rhs) - { - regulatorMethod_->add_to_rhs(rhs); - } - - //-------------------------------------------------------- - //-------------------------------------------------------- - // Class RegulatorMethod - //-------------------------------------------------------- - //-------------------------------------------------------- - - //-------------------------------------------------------- - // Constructor - //-------------------------------------------------------- - RegulatorMethod::RegulatorMethod(AtomicRegulator * atomicRegulator, - const string & regulatorPrefix) : - atomicRegulator_(atomicRegulator), - atc_(atomicRegulator_->atc_transfer()), - boundaryFlux_(atc_->boundary_fluxes()), - fieldMask_(NUM_FIELDS,NUM_FLUX), - nNodes_(atomicRegulator_->num_nodes()), - regulatorPrefix_(atomicRegulator->regulator_prefix()+regulatorPrefix), - shpFcnDerivs_(nullptr) - { - fieldMask_ = false; - } - - //-------------------------------------------------------- - // compute_boundary_flux - // default computation of boundary flux based on - // finite - //-------------------------------------------------------- - void RegulatorMethod::compute_boundary_flux(FIELDS & fields) - { - atc_->compute_boundary_flux(fieldMask_, - fields, - boundaryFlux_, - atomMaterialGroups_, - shpFcnDerivs_); - } - - //-------------------------------------------------------- - //-------------------------------------------------------- - // Class RegulatorShapeFunction - //-------------------------------------------------------- - //-------------------------------------------------------- - - //-------------------------------------------------------- - // Constructor - //-------------------------------------------------------- - RegulatorShapeFunction::RegulatorShapeFunction(AtomicRegulator * atomicRegulator, - const string & regulatorPrefix) : - RegulatorMethod(atomicRegulator,regulatorPrefix), - lambda_(nullptr), - atomLambdas_(nullptr), - shapeFunctionMatrix_(nullptr), - linearSolverType_(AtomicRegulator::NO_SOLVE), - maxIterations_(atomicRegulator->max_iterations()), - tolerance_(atomicRegulator->tolerance()), - matrixSolver_(nullptr), - regulatedNodes_(nullptr), - applicationNodes_(nullptr), - boundaryNodes_(nullptr), - shpFcn_(nullptr), - atomicWeights_(nullptr), - elementMask_(nullptr), - lambdaAtomMap_(nullptr), - weights_(nullptr), - nsd_(atomicRegulator_->nsd()), - nLocal_(atomicRegulator_->nlocal()) - { - // do nothing - } - - //-------------------------------------------------------- - // Destructor - //-------------------------------------------------------- - RegulatorShapeFunction::~RegulatorShapeFunction() - { - if (matrixSolver_) - delete matrixSolver_; - } - - //-------------------------------------------------------- - // create_node_maps - // - creates the node mappings between all nodes and the - // subset which are regulated - //-------------------------------------------------------- - void RegulatorShapeFunction::create_node_maps() - { - this->construct_regulated_nodes(); - - InterscaleManager & interscaleManager(atc_->interscale_manager()); - nodeToOverlapMap_ = static_cast(interscaleManager.dense_matrix_int(regulatorPrefix_+"NodeToOverlapMap")); - if (!nodeToOverlapMap_) { - nodeToOverlapMap_ = new NodeToSubset(atc_,regulatedNodes_); - interscaleManager.add_dense_matrix_int(nodeToOverlapMap_, - regulatorPrefix_+"NodeToOverlapMap"); - } - overlapToNodeMap_ = static_cast(interscaleManager.dense_matrix_int(regulatorPrefix_+"OverlapToNodeMap")); - if (!overlapToNodeMap_) { - overlapToNodeMap_ = new SubsetToNode(nodeToOverlapMap_); - interscaleManager.add_dense_matrix_int(overlapToNodeMap_, - regulatorPrefix_+"OverlapToNodeMap"); - } - - } - - //-------------------------------------------------------- - // construct_transfers - // - create all the needed transfer operators, in this - // case weights for the lambda matrix - //-------------------------------------------------------- - void RegulatorShapeFunction::construct_transfers() - { - this->set_weights(); // construct specific weighting matrix transfer - - // specialized quantities for boundary flux integration if the lambda atom map exists - if (lambdaAtomMap_ && (atomicRegulator_->boundary_integration_type() == FE_INTERPOLATION)) { - InterscaleManager & interscaleManager(atc_->interscale_manager()); - - // atomic weights - PerAtomDiagonalMatrix * atomWeights(interscaleManager.per_atom_diagonal_matrix("AtomVolume")); - atomicWeights_ = new MappedDiagonalMatrix(atc_, - atomWeights, - lambdaAtomMap_); - interscaleManager.add_diagonal_matrix(atomicWeights_, - regulatorPrefix_+"RegulatorAtomWeights"); - - // shape function - shpFcn_ = new RowMappedSparseMatrix(atc_, - interscaleManager.per_atom_sparse_matrix("Interpolant"), - lambdaAtomMap_); - interscaleManager.add_sparse_matrix(shpFcn_, - regulatorPrefix_+"RegulatorShapeFunction"); - - // shape function derivatives - VectorDependencyManager * interpolantGradient = interscaleManager.vector_sparse_matrix("InterpolantGradient"); - if (!interpolantGradient) { - interpolantGradient = new PerAtomShapeFunctionGradient(atc_); - interscaleManager.add_vector_sparse_matrix(interpolantGradient, - "InterpolantGradient"); - } - shpFcnDerivs_ = new RowMappedSparseMatrixVector(atc_, - interpolantGradient, - lambdaAtomMap_); - interscaleManager.add_vector_sparse_matrix(shpFcnDerivs_, - regulatorPrefix_+"RegulatorShapeFunctionGradient"); - } - } - - //-------------------------------------------------------- - // initialize - // - pre-run work, in this cases constructs the linear - // solver - //-------------------------------------------------------- - void RegulatorShapeFunction::initialize() - { - if (!shapeFunctionMatrix_) { - throw ATC_Error("RegulatorShapeFunction::initialize - shapeFunctionMatrix_ must be created before the initialize phase"); - } - if (matrixSolver_) - delete matrixSolver_; - - if (linearSolverType_ == AtomicRegulator::RSL_SOLVE) { - matrixSolver_ = new LambdaMatrixSolverLumped(matrixTemplate_, - shapeFunctionMatrix_, - maxIterations_, - tolerance_, - applicationNodes_, - nodeToOverlapMap_); - } - else if (linearSolverType_ == AtomicRegulator::CG_SOLVE) { - matrixSolver_ = new LambdaMatrixSolverCg(matrixTemplate_, - shapeFunctionMatrix_, - maxIterations_, - tolerance_); - } - else { - throw ATC_Error("RegulatorShapeFunction::initialize - unsupported solver type"); - } - - compute_sparsity(); - } - - //-------------------------------------------------------- - // compute_sparsity - // - creates sparsity template - //-------------------------------------------------------- - void RegulatorShapeFunction::compute_sparsity() - { - - // first get local pattern from N N^T - int nNodeOverlap = nodeToOverlapMap_->size(); - DENS_MAT tmpLocal(nNodeOverlap,nNodeOverlap); - DENS_MAT tmp(nNodeOverlap,nNodeOverlap); - const SPAR_MAT & myShapeFunctionMatrix(shapeFunctionMatrix_->quantity()); - if (myShapeFunctionMatrix.nRows() > 0) { - tmpLocal = myShapeFunctionMatrix.transMat(myShapeFunctionMatrix); - } - - // second accumulate total pattern across processors - LammpsInterface::instance()->allsum(tmpLocal.ptr(), tmp.ptr(), tmp.size()); - // third extract non-zero entries & construct sparse template - SPAR_MAT & myMatrixTemplate(matrixTemplate_.set_quantity()); - myMatrixTemplate.reset(nNodeOverlap,nNodeOverlap); - for (int i = 0; i < nNodeOverlap; i++) { - for (int j = 0; j < nNodeOverlap; j++) { - if (abs(tmp(i,j))>0) { - myMatrixTemplate.add(i,j,0.); - } - } - } - myMatrixTemplate.compress(); - } - - //-------------------------------------------------------- - // solve_for_lambda - // solves matrix equation for lambda using given rhs - //-------------------------------------------------------- - void RegulatorShapeFunction::solve_for_lambda(const DENS_MAT & rhs, - DENS_MAT & lambda) - { - - // assemble N^T W N with appropriate weighting matrix - - DIAG_MAT weights; - if (shapeFunctionMatrix_->nRows() > 0) { - weights.reset(weights_->quantity()); - } - matrixSolver_->assemble_matrix(weights); - - // solve on overlap nodes - int nNodeOverlap = nodeToOverlapMap_->size(); - DENS_MAT rhsOverlap(nNodeOverlap,rhs.nCols()); - map_unique_to_overlap(rhs, rhsOverlap); - DENS_MAT lambdaOverlap(nNodeOverlap,lambda.nCols()); - - for (int i = 0; i < rhs.nCols(); i++) { - CLON_VEC tempLambda(lambdaOverlap,CLONE_COL,i); - if (atomicRegulator_->apply_in_direction(i)) { - CLON_VEC tempRHS(rhsOverlap,CLONE_COL,i); - matrixSolver_->execute(tempRHS,tempLambda); - } - else { - tempLambda = 0.; - } - } - - // map solution back to all nodes - map_overlap_to_unique(lambdaOverlap,lambda); - } - - //-------------------------------------------------------- - // reset_nlocal: - // resets data dependent on local atom count - //-------------------------------------------------------- - void RegulatorShapeFunction::reset_nlocal() - { - RegulatorMethod::reset_nlocal(); - nLocal_ = atomicRegulator_->nlocal(); - - - - //compute_sparsity(); - } - - //-------------------------------------------------------- - // reset_atom_materials: - // resets the localized atom to material map - //-------------------------------------------------------- - void RegulatorShapeFunction::reset_atom_materials(const Array & elementToMaterialMap, - const MatrixDependencyManager * atomElement) - { - // specialized quantities for boundary flux integration if the lambda atom map exists - if (lambdaAtomMap_ && (atomicRegulator_->boundary_integration_type() == FE_INTERPOLATION)) { - int nMaterials = (atc_->physics_model())->nMaterials(); - atomMaterialGroups_.reset(nMaterials); - const INT_ARRAY & atomToElementMap(atomElement->quantity()); - const INT_ARRAY & map(lambdaAtomMap_->quantity()); - int idx; - for (int i = 0; i < nLocal_; i++) { - idx = map(i,0); - if (idx > -1) { - atomMaterialGroups_(elementToMaterialMap(atomToElementMap(i,0))).insert(idx); - } - } - } - } - - //-------------------------------------------------------- - // map_unique_to_overlap: - // maps unique node data to overlap node data - //-------------------------------------------------------- - void RegulatorShapeFunction::map_unique_to_overlap(const MATRIX & uniqueData, - MATRIX & overlapData) - { - const INT_ARRAY & nodeToOverlapMap(nodeToOverlapMap_->quantity()); - for (int i = 0; i < nNodes_; i++) { - if (nodeToOverlapMap(i,0) > -1) { - for (int j = 0; j < uniqueData.nCols(); j++) { - overlapData(nodeToOverlapMap(i,0),j) = uniqueData(i,j); - } - } - } - } - - //-------------------------------------------------------- - // map_overlap_to_unique: - // maps overlap node data to unique node data - //-------------------------------------------------------- - void RegulatorShapeFunction::map_overlap_to_unique(const MATRIX & overlapData, - MATRIX & uniqueData) - { - const INT_ARRAY & overlapToNodeMap(overlapToNodeMap_->quantity()); - uniqueData.resize(nNodes_,overlapData.nCols()); - for (int i = 0; i < overlapToNodeMap.size(); i++) { - for (int j = 0; j < overlapData.nCols(); j++) { - uniqueData(overlapToNodeMap(i,0),j) = overlapData(i,j); - } - } - } - //-------------------------------------------------------- - // construct_regulated_nodes: - // constructs the set of nodes being regulated - //-------------------------------------------------------- - void RegulatorShapeFunction::construct_regulated_nodes() - { - InterscaleManager & interscaleManager(atc_->interscale_manager()); - regulatedNodes_ = interscaleManager.set_int("RegulatedNodes"); - - if (!regulatedNodes_) { - if (!(atomicRegulator_->use_localized_lambda())) { - regulatedNodes_ = new RegulatedNodes(atc_); - } - else { - regulatedNodes_ = new AllRegulatedNodes(atc_); - } - interscaleManager.add_set_int(regulatedNodes_, - regulatorPrefix_+"RegulatedNodes"); - } - - // application and regulated are same, unless specified - applicationNodes_ = regulatedNodes_; - // boundary and regulated nodes are same, unless specified - boundaryNodes_ = regulatedNodes_; - - // special set of boundary elements - if (atomicRegulator_->use_localized_lambda()) { - elementMask_ = interscaleManager.dense_matrix_bool(regulatorPrefix_+"BoundaryElementMask"); - if (!elementMask_) { - elementMask_ = new ElementMaskNodeSet(atc_,boundaryNodes_); - interscaleManager.add_dense_matrix_bool(elementMask_, - regulatorPrefix_+"BoundaryElementMask"); - } - } - } - - //-------------------------------------------------------- - // compute_boundary_flux - // default computation of boundary flux based on - // finite - //-------------------------------------------------------- - void RegulatorShapeFunction::compute_boundary_flux(FIELDS & fields) - { - atc_->compute_boundary_flux(fieldMask_, - fields, - boundaryFlux_, - atomMaterialGroups_, - shpFcnDerivs_, - shpFcn_, - atomicWeights_, - elementMask_, - boundaryNodes_); - } - - //-------------------------------------------------------- - //-------------------------------------------------------- - // Class LambdaMatrixSolver - //-------------------------------------------------------- - //-------------------------------------------------------- - - //-------------------------------------------------------- - // Constructor - // Grab references to necessary data - //-------------------------------------------------------- - LambdaMatrixSolver::LambdaMatrixSolver(SPAR_MAN & matrixTemplate, SPAR_MAN * shapeFunctionMatrix, int maxIterations, double tolerance) : - matrixTemplate_(matrixTemplate), - shapeFunctionMatrix_(shapeFunctionMatrix), - maxIterations_(maxIterations), - tolerance_(tolerance) - { - // do nothing - } - - //-------------------------------------------------------- - // assemble_matrix - // Assemble the matrix using the shape function - // matrices and weights. This improves efficiency - // when multiple solves or iterations are required. - //-------------------------------------------------------- - void LambdaMatrixSolver::assemble_matrix(DIAG_MAT & weights) - { - // form matrix : sum_a N_Ia * W_a * N_Ja - - SPAR_MAT lambdaMatrixLocal(matrixTemplate_.quantity()); - if (weights.nRows()>0) - lambdaMatrixLocal.weighted_least_squares(shapeFunctionMatrix_->quantity(),weights); - - // swap contributions - lambdaMatrix_ = matrixTemplate_.quantity(); - LammpsInterface::instance()->allsum(lambdaMatrixLocal.ptr(), - lambdaMatrix_.ptr(), lambdaMatrix_.size()); - } - - //-------------------------------------------------------- - //-------------------------------------------------------- - // Class LambdaMatrixSolverLumped - //-------------------------------------------------------- - //-------------------------------------------------------- - - //-------------------------------------------------------- - // Constructor - // Grab references to necessary data - //-------------------------------------------------------- - LambdaMatrixSolverLumped::LambdaMatrixSolverLumped(SPAR_MAN & matrixTemplate, SPAR_MAN * shapeFunctionMatrix, int maxIterations, double tolerance, const SetDependencyManager * applicationNodes, const NodeToSubset * nodeToOverlapMap) : - LambdaMatrixSolver(matrixTemplate,shapeFunctionMatrix,maxIterations,tolerance), - applicationNodes_(applicationNodes), - nodeToOverlapMap_(nodeToOverlapMap) - { - // do nothing - } - - //-------------------------------------------------------- - // assemble_matrix - // Assemble the matrix using the shape function - // matrices and weights. This improves efficiency - // when multiple solves or iterations are required. - //-------------------------------------------------------- - void LambdaMatrixSolverLumped::assemble_matrix(DIAG_MAT & weights) - { - LambdaMatrixSolver::assemble_matrix(weights); - - lumpedMatrix_ = lambdaMatrix_.row_sum_lump(); - } - - void LambdaMatrixSolverLumped::execute(VECTOR & rhs, VECTOR & lambda) - { - - // solve lumped equation - const set & applicationNodes(applicationNodes_->quantity()); - const INT_ARRAY & nodeToOverlapMap(nodeToOverlapMap_->quantity()); - lambda = 0.; - set::const_iterator iset; - for (iset = applicationNodes.begin(); iset != applicationNodes.end(); iset++) { - int node = nodeToOverlapMap(*iset,0); - lambda(node) = rhs(node)/lumpedMatrix_(node,node); - } - } - - //-------------------------------------------------------- - //-------------------------------------------------------- - // Class LambdaMatrixSolverCg - //-------------------------------------------------------- - //-------------------------------------------------------- - - //-------------------------------------------------------- - // Constructor - // Grab references to necessary data - //-------------------------------------------------------- - LambdaMatrixSolverCg::LambdaMatrixSolverCg(SPAR_MAN & matrixTemplate, SPAR_MAN * shapeFunctionMatrix, int maxIterations, double tolerance) : - LambdaMatrixSolver(matrixTemplate,shapeFunctionMatrix,maxIterations,tolerance) - { - // do nothing - } - - void LambdaMatrixSolverCg::execute(VECTOR & rhs, VECTOR & lambda) - { - if (lambdaMatrix_.size()<1) - throw ATC_Error("solver given zero size matrix in LambdaMatrixSolverCg::execute()"); - - - LinearSolver solver(lambdaMatrix_, ATC::LinearSolver::ITERATIVE_SOLVE_SYMMETRIC, true); - int myMaxIt = maxIterations_ > 0 ? maxIterations_ : 2*lambdaMatrix_.nRows(); - solver.set_max_iterations(myMaxIt); - solver.set_tolerance(tolerance_); - solver.solve(lambda,rhs); - } -}; diff --git a/lib/atc/AtomicRegulator.h b/lib/atc/AtomicRegulator.h deleted file mode 100644 index 24a5517dc27..00000000000 --- a/lib/atc/AtomicRegulator.h +++ /dev/null @@ -1,633 +0,0 @@ -/** Atomic Regulator : a base class class for atom-continuum control */ - -#ifndef ATOMICREGULATOR_H -#define ATOMICREGULATOR_H - -#include "ATC_TypeDefs.h" -#include -#include -#include -#include -#include - -namespace ATC { - - static const int myMaxIterations = 0; - static const double myTolerance = 1.e-10; - - // forward declarations - class TimeFilter; - class RegulatorMethod; - class LambdaMatrixSolver; - class ATC_Coupling; - class NodeToSubset; - class SubsetToNode; - class RegulatedNodes; - class ElementMaskNodeSet; - class LargeToSmallAtomMap; - template - class PerAtomQuantity; - template - class ProtectedAtomQuantity; - template - class PerAtomSparseMatrix; - - /** - * @class AtomicRegulator - * @brief Base class for atom-continuum control - */ - - //-------------------------------------------------------- - //-------------------------------------------------------- - // Class AtomicRegulator - //-------------------------------------------------------- - //-------------------------------------------------------- - - class AtomicRegulator { - - public: - - /** linear solver types */ - enum LinearSolverType { - NO_SOLVE=0, - CG_SOLVE, // conjugate gradient - RSL_SOLVE // row-sum lumping solution - }; - - /** regulator target variable */ - enum RegulatorTargetType { - NONE=0, - FIELD, - DERIVATIVE, - DYNAMICS - }; - - enum RegulatorCouplingType { - UNCOUPLED=0, - FLUX, - GHOST_FLUX, - FIXED - }; - - // constructor - AtomicRegulator(ATC_Coupling * atc, - const std::string & regulatorPrefix = ""); - - // destructor - virtual ~AtomicRegulator(); - - /** parser/modifier */ - virtual bool modify(int narg, char **arg); - - /** instantiate up the desired method(s) */ - virtual void construct_methods() = 0; - - /** method(s) create all necessary transfer operators */ - virtual void construct_transfers(); - - /** initialization of method data */ - virtual void initialize(); - - /** add output information */ - virtual void output(OUTPUT_LIST & outputData) const; - virtual double compute_vector(int /* n */) const {return 0;} - - /** final work at the end of a run */ - virtual void finish(); - - /** reset number of local atoms, as well as atomic data */ - virtual void reset_nlocal(); - - /** set up atom to material identification */ - virtual void reset_atom_materials(const Array & elementToMaterialMap, - const MatrixDependencyManager * atomElement); - - // application steps - /** apply the regulator in the pre-predictor phase */ - virtual void apply_pre_predictor(double dt, int timeStep); - /** apply the regulator in the mid-predictor phase */ - virtual void apply_mid_predictor(double dt, int timeStep); - /** apply the regulator in the post-predictor phase */ - virtual void apply_post_predictor(double dt, int timeStep); - /** apply the regulator in the pre-correction phase */ - virtual void apply_pre_corrector(double dt, int timeStep); - /** apply the regulator in the post-correction phase */ - virtual void apply_post_corrector(double dt, int timeStep); - - /** prior to exchanges */ - virtual void pre_force(); - /** prior to exchanges */ - virtual void pre_exchange(); - - /** pack fields for restart */ - virtual void pack_fields(RESTART_LIST & data); - - /** thermo output */ - virtual int size_vector(int /* s */) const {return 0;}; - - // coupling to FE state - /** FE state variable regulator is applied to */ - virtual RegulatorTargetType regulator_target() const {return regulatorTarget_;}; - /** type of boundary coupling */ - //TEMP_JAT field variable should be removed - virtual RegulatorCouplingType coupling_mode(const FieldName /* field */) const {return couplingMode_;}; - virtual RegulatorCouplingType coupling_mode() const {return couplingMode_;}; - /** compute the thermal boundary flux, must be consistent with regulator */ - virtual void compute_boundary_flux(FIELDS & fields); - /** add contributions (if any) to the finite element right-hand side */ - virtual void add_to_rhs(FIELDS & rhs); - - // data access, intended for method objects - /** returns a pointer to the DENS_MAN associated with the tag, creates a new data member if necessary */ - DENS_MAN * regulator_data(const std::string tag, int nCols); - /** can externally set regulator dynamic contributions */ - virtual void reset_lambda_contribution(const DENS_MAT & /* target */, const FieldName /* field */) {}; - virtual void reset_lambda_contribution(const DENS_MAT & target) { reset_lambda_contribution(target,NUM_TOTAL_FIELDS); } - /** returns a const pointer to the DENS_MAN associated with the tag, or nullptr */ - const DENS_MAN * regulator_data(const std::string tag) const; - /** return the maximum number of iterations */ - int max_iterations() {return maxIterations_;}; - /** return the solver tolerance */ - double tolerance() {return tolerance_;}; - /** access for ATC transfer */ - ATC_Coupling * atc_transfer() {return atc_;}; - /** access for time filter */ - TimeFilter * time_filter() {return timeFilter_;}; - /** access for number of nodes */ - int num_nodes() {return nNodes_;}; - /** access for number of spatial dimensions */ - int nsd() {return nsd_;}; - /** access for number of local atoms */ - int nlocal() {return nLocal_;}; - /** access for boundary integration methods */ - BoundaryIntegrationType boundary_integration_type() - {return boundaryIntegrationType_;}; - /** access for boundary face sets */ - const std::set< std::pair > * face_sets() - { return boundaryFaceSet_;}; - /** access for needing a reset */ - bool need_reset() const {return needReset_;}; - /** force a reset to occur */ - void force_reset() {needReset_ = true;}; - /** check if lambda is localized */ - bool use_localized_lambda() const {return useLocalizedLambda_;}; - /** check if matrix should be lumpted for lambda solve */ - bool use_lumped_lambda_solve() const {return useLumpedLambda_;}; - /** check to see if this direction is being used */ - bool apply_in_direction(int i) const {return applyInDirection_[i];}; - - - /** checks if there are any fixed nodes in the MD region */ - bool md_fixed_nodes(FieldName fieldName = NUM_TOTAL_FIELDS) const; - - /** checks if there are any flux nodes in the MD region */ - bool md_flux_nodes(FieldName fieldName = NUM_TOTAL_FIELDS) const; - - /** returns prefix tag for regulator */ - const std::string & regulator_prefix() const {return regulatorPrefix_;}; - - protected: - - // methods - /** deletes the current regulator method */ - void delete_method(); - - /** deletes all unused data */ - void delete_unused_data(); - - /** sets all data to be unused */ - void set_all_data_to_unused(); - - /** sets all data to be used */ - void set_all_data_to_used(); - - // data - /** point to atc_transfer object */ - ATC_Coupling * atc_; - - /** how often in number of time steps regulator is applied */ - int howOften_; - - // reset/reinitialize flags - /** flag to reset data */ - bool needReset_; - /** reinitialize method */ - void reset_method(); - - // regulator data - /** container for all data, string is tag, bool is false if currently in use */ - std::map > regulatorData_; - - /** maximum number of iterations used in solving for lambda */ - int maxIterations_; - /** tolerance used in solving for lambda */ - double tolerance_; - - /** regulator target flag */ - RegulatorTargetType regulatorTarget_; - /** regulator fe coupling type flag */ - RegulatorCouplingType couplingMode_; - - /** number of nodes */ - int nNodes_; - /** number of spatial dimensions */ - int nsd_; - /** number of local atoms */ - int nLocal_; - - /** use of localization techniques */ - bool useLocalizedLambda_; - bool useLumpedLambda_; - - /** restrict application in certain directions */ - std::vector applyInDirection_; - - // method pointers - /** time filtering object */ - TimeFilter * timeFilter_; - /** sets up and solves the regulator equations */ - RegulatorMethod * regulatorMethod_; - - // boundary flux information - BoundaryIntegrationType boundaryIntegrationType_; - const std::set< std::pair > * boundaryFaceSet_; - - /** prefix string for registering data */ - const std::string regulatorPrefix_; - - private: - - // DO NOT define this - AtomicRegulator(); - - }; - - /** - * @class RegulatorMethod - * @brief Base class for implementation of control algorithms - */ - - //-------------------------------------------------------- - //-------------------------------------------------------- - // Class RegulatorMethod - //-------------------------------------------------------- - //-------------------------------------------------------- - - class RegulatorMethod { - - public: - - RegulatorMethod(AtomicRegulator * atomicRegulator, - const std::string & regulatorPrefix = ""); - - virtual ~RegulatorMethod(){}; - - /** instantiate all needed data */ - virtual void construct_transfers(){}; - - /** pre-"run" initialization */ - virtual void initialize(){}; - - /** reset number of local atoms, as well as atomic data */ - virtual void reset_nlocal(){}; - - /** set up atom to material identification */ - virtual void reset_atom_materials(const Array & /* elementToMaterialMap */, - const MatrixDependencyManager * /* atomElement */){}; - - /** applies regulator to atoms in the pre-predictor phase */ - virtual void apply_pre_predictor(double /* dt */){}; - - /** applies regulator to atoms in the mid-predictor phase */ - virtual void apply_mid_predictor(double /* dt */){}; - - /** applies regulator to atoms in the post-predictor phase */ - virtual void apply_post_predictor(double /* dt */){}; - - /** applies regulator to atoms in the pre-corrector phase */ - virtual void apply_pre_corrector(double /* dt */){}; - - /** applies regulator to atoms in the post-corrector phase */ - virtual void apply_post_corrector(double /* dt */){}; - - /** applies regulator to atoms in the pre-corrector phase */ - virtual void apply_pre_force(double /* dt */){}; - - /** applies regulator to atoms in the post-corrector phase */ - virtual void apply_post_force(double /* dt */){}; - - /** applies regulator in pre-force phase */ - virtual void pre_force(){}; - - /** applies regulator in pre-exchange phase */ - virtual void pre_exchange(){}; - - /** applies regulator in post-exchange phase */ - virtual void post_exchange(){}; - - /** compute boundary flux, requires regulator input since it is part of the coupling scheme */ - virtual void compute_boundary_flux(FIELDS & fields); - - /** add contributions (if any) to the finite element right-hand side */ - virtual void add_to_rhs(FIELDS & /* rhs */){}; - - /** get data for output */ - virtual void output(OUTPUT_LIST & /* outputData */){}; - virtual double compute_vector(int /* n */) const {return 0;} - - /** final work at the end of a run */ - virtual void finish(){}; - - /** pack fields for restart */ - virtual void pack_fields(RESTART_LIST & /* data */){}; - - protected: - - //data - /** pointer to atomic regulator object for data */ - AtomicRegulator * atomicRegulator_; - - /** pointer to ATC_transfer object */ - ATC_Coupling * atc_; - - /** boundary flux */ - FIELDS & boundaryFlux_; - - /** field mask for specifying boundary flux */ - Array2D fieldMask_; - - /** number of nodes */ - int nNodes_; - - /** prefix string for registering data */ - const std::string regulatorPrefix_; - - /** mapping for atom materials for atomic FE quadrature */ - Array > atomMaterialGroups_; - - /** shape function derivative matrices for boundary atoms */ - VectorDependencyManager * shpFcnDerivs_; - - private: - - // DO NOT define this - RegulatorMethod(); - - }; - - /** - * @class RegulatorShapeFunction - * @brief Base class for implementation of regulation algorithms using the shape function matrices - */ - // DESIGN each regulator handles only one lambda, but solvers and data are added later - // add a new function to set the linear solver based on enum CG_SOLVE or RSL_SOLVE and shape function matrix - // followed by call to compute sparsity pattern - //-------------------------------------------------------- - //-------------------------------------------------------- - // Class RegulatorShapeFunction - // base class for all regulators of general form - // of N^T w N lambda = rhs - //-------------------------------------------------------- - //-------------------------------------------------------- - - class RegulatorShapeFunction : public RegulatorMethod { - - public: - - RegulatorShapeFunction(AtomicRegulator * atomicRegulator, - const std::string & regulatorPrefix = ""); - - virtual ~RegulatorShapeFunction(); - - /** instantiate all needed data */ - virtual void construct_transfers(); - - /** pre-"run" initialization */ - virtual void initialize(); - - /** sets lambda to an initial value */ - virtual void set_lambda_to_value(double value) {*lambda_ = value;} - - /** reset number of local atoms, as well as atomic data */ - virtual void reset_nlocal(); - - /** set up atom to material identification */ - virtual void reset_atom_materials(const Array & elementToMaterialMap, - const MatrixDependencyManager * atomElement); - - /** compute boundary flux, requires regulator input since it is part of the coupling scheme */ - virtual void compute_boundary_flux(FIELDS & fields); - - /** access to nodes the thermostat is applied to */ - const SetDependencyManager * application_nodes() const {return applicationNodes_;}; - - /** determine if local shape function matrices are needed */ - virtual bool use_local_shape_functions() const {return false;}; - - protected: - - // methods - /** compute sparsity for matrix */ - void compute_sparsity(void); - - /** solve matrix equation */ - void solve_for_lambda(const DENS_MAT & rhs, - DENS_MAT & lambda); - - /** set weighting factor for in matrix Nhat^T * weights * Nhat */ - virtual void set_weights() = 0; - - /** Mapping between unique nodes and nodes overlapping MD region */ - void map_unique_to_overlap(const MATRIX & uniqueData, - MATRIX & overlapData); - - /** Mapping between nodes overlapping MD region to unique nodes */ - void map_overlap_to_unique(const MATRIX & overlapData, - MATRIX & uniqueData); - - /** sets up the transfer which is the set of nodes being regulated */ - virtual void construct_regulated_nodes(); - - /** creates data structure needed for all to regulated node maps */ - virtual void create_node_maps(); - - // member data - /** lambda coupling parameter */ - DENS_MAN * lambda_; - - /** lambda at atomic locations */ - PerAtomQuantity * atomLambdas_; - - /** shape function matrix for use in GLC solve */ - PerAtomSparseMatrix * shapeFunctionMatrix_; - - /** algorithm being used for the linear solver */ - AtomicRegulator::LinearSolverType linearSolverType_; - - /** pre-templated sparsity pattern for N^T * T * N */ - SPAR_MAN matrixTemplate_; - - /** maximum number of iterations used in solving for lambda */ - int maxIterations_; - - /** tolerance used in solving for lambda */ - double tolerance_; - - /** matrix solver object */ - LambdaMatrixSolver * matrixSolver_; - - /** set of nodes used to construct matrix */ - SetDependencyManager * regulatedNodes_; - - /** set of nodes on which lambda is non-zero */ - SetDependencyManager * applicationNodes_; - - /** set of nodes needed for localized boundary quadrature */ - SetDependencyManager * boundaryNodes_; - - /** mapping from all nodes to overlap nodes: -1 is no overlap, otherwise entry is overlap index */ - NodeToSubset * nodeToOverlapMap_; - - /** mapping from overlap nodes to unique nodes */ - SubsetToNode * overlapToNodeMap_; - - /** shape function matrix for boundary atoms */ - SPAR_MAN * shpFcn_; - - /** atomic weights for boundary atoms */ - DIAG_MAN * atomicWeights_; - - /** element mask for boundary elements corresponding to nodeToOverlapMap_ */ - MatrixDependencyManager * elementMask_; - - /** maps atoms from atc indexing to regulator indexing */ - LargeToSmallAtomMap * lambdaAtomMap_; - - /** weight per-atom transfer */ - PerAtomQuantity * weights_; - - /** number of spatial dimensions */ - int nsd_; - - /** number of ATC internal atoms on this processor */ - int nLocal_; - - private: - - // DO NOT define this - RegulatorShapeFunction(); - - }; - - //-------------------------------------------------------- - //-------------------------------------------------------- - // Class LambdaMatrixSolver - //-------------------------------------------------------- - //-------------------------------------------------------- - - class LambdaMatrixSolver { - - public: - - LambdaMatrixSolver(SPAR_MAN & matrixTemplate, SPAR_MAN * shapeFunctionMatrix, int maxIterations, double tolerance); - - virtual ~LambdaMatrixSolver(){}; - - /** assemble the matrix */ - virtual void assemble_matrix(DIAG_MAT & weights); - - /** execute the solver */ - virtual void execute(VECTOR & rhs, VECTOR & lambda)=0; - - protected: - - /** sparse template for the matrix */ - SPAR_MAN & matrixTemplate_; - - /** non-symmetric part of the matrix */ - SPAR_MAN * shapeFunctionMatrix_; - - /** matrix used to solve for lambda */ - SPAR_MAT lambdaMatrix_; - - /** maximum number of iterations */ - int maxIterations_; - - /** relative tolerance to solve to */ - double tolerance_; - - private: - - // DO NOT define this - LambdaMatrixSolver(); - - }; - - //-------------------------------------------------------- - //-------------------------------------------------------- - // Class LambdaMatrixSolverLumped - //-------------------------------------------------------- - //-------------------------------------------------------- - - class LambdaMatrixSolverLumped : public LambdaMatrixSolver { - - public: - - LambdaMatrixSolverLumped(SPAR_MAN & matrixTemplate, SPAR_MAN * shapeFunctionMatrix, int maxIterations, double tolerance, const SetDependencyManager * applicationNodes, const NodeToSubset * nodeToOverlapMap); - - virtual ~LambdaMatrixSolverLumped(){}; - - /** assemble the matrix */ - virtual void assemble_matrix(DIAG_MAT & weights); - - /** execute the solver */ - virtual void execute(VECTOR & rhs, VECTOR & lambda); - - protected: - - /** lumped version of the matrix governing lambda */ - DIAG_MAT lumpedMatrix_; - - /** set of regulated nodes */ - const SetDependencyManager * applicationNodes_; - - /** mapping from all nodes to overlap nodes: -1 is no overlap, otherwise entry is overlap index */ - const NodeToSubset * nodeToOverlapMap_; - - private: - - // DO NOT define this - LambdaMatrixSolverLumped(); - - }; - - //-------------------------------------------------------- - //-------------------------------------------------------- - // Class LambdaMatrixSolverCg - //-------------------------------------------------------- - //-------------------------------------------------------- - - class LambdaMatrixSolverCg : public LambdaMatrixSolver { - - public: - - LambdaMatrixSolverCg(SPAR_MAN & matrixTemplate, SPAR_MAN * shapeFunctionMatrix, int maxIterations, double tolerance); - - virtual ~LambdaMatrixSolverCg(){}; - - /** execute the solver */ - virtual void execute(VECTOR & rhs, VECTOR & lambda); - - protected: - - - private: - - // DO NOT define this - LambdaMatrixSolverCg(); - - }; - -}; - -#endif diff --git a/lib/atc/BodyForce.cpp b/lib/atc/BodyForce.cpp deleted file mode 100644 index 30b87f90a30..00000000000 --- a/lib/atc/BodyForce.cpp +++ /dev/null @@ -1,37 +0,0 @@ -#include "BodyForce.h" -#include "ATC_Error.h" - -#include -#include -#include - -using ATC_Utility::command_line; -using ATC_Utility::str2dbl; -using ATC_Utility::str2int; -using std::fstream; -using std::string; -using std::map; -using std::vector; - -namespace ATC { - -BodyForceViscous::BodyForceViscous( - fstream &fileId, std::map & parameters) - : BodyForce(), gamma_(0) -{ - if (!fileId.is_open()) throw ATC_Error("cannot open material file"); - std::vector line; - while(fileId.good()) { - command_line(fileId, line); - if (line.size() == 0) continue; - if (line[0] == "end") return; - double value = str2dbl(line[1]); - if (line[0] == "gamma") { - gamma_ = value; - parameters["gamma"] = gamma_; - } - - } -} - -} diff --git a/lib/atc/BodyForce.h b/lib/atc/BodyForce.h deleted file mode 100644 index bdf7c991db6..00000000000 --- a/lib/atc/BodyForce.h +++ /dev/null @@ -1,68 +0,0 @@ -#ifndef BODY_FORCE_H -#define BODY_FORCE_H - -#include -#include -#include "ATC_TypeDefs.h" -#include "Function.h" - -namespace ATC { - - /** - * @class BodyForce - * @brief Base class for models of body forces in the momentum eqn - */ - - class BodyForce - { - public: - BodyForce() {}; - virtual ~BodyForce() {}; - virtual bool body_force(const FIELD_MATS & /* fields */, - DENS_MAT & /* flux */) const { return false; }; - }; - - /** - * @class BodyForceViscous - * @brief viscous body forces - */ - class BodyForceViscous : public BodyForce - { - public: - BodyForceViscous(std::fstream &matfile,std::map & parameters); - virtual ~BodyForceViscous() {}; - virtual bool body_force(const FIELD_MATS &fields, - DENS_MAT &flux) const - { - FIELD_MATS::const_iterator v_field = fields.find(VELOCITY); - const DENS_MAT & v = v_field->second; - flux = -gamma_*v; - return true; - } - protected: - double gamma_; - }; - /** - * @class BodyForceElectricField - * @brief electric field body forces - */ - class BodyForceElectricField : public BodyForce - { - public: - BodyForceElectricField(std::fstream & /* matfile */,std::map & /* parameters */) - { throw ATC_Error("unimplemented due to issues with accessing electric field"); } - virtual ~BodyForceElectricField() {}; - virtual bool body_force(const FIELD_MATS &fields, - DENS_MAT &flux) const - { - FIELD_MATS::const_iterator v_field = fields.find(VELOCITY); - const DENS_MAT & v = v_field->second; - int nNodes = v.nRows(); - flux.reset(nNodes,1); - return true; - } - }; -} -#endif - - diff --git a/lib/atc/CBLattice.cpp b/lib/atc/CBLattice.cpp deleted file mode 100644 index a7d8d750b93..00000000000 --- a/lib/atc/CBLattice.cpp +++ /dev/null @@ -1,204 +0,0 @@ -#include "CBLattice.h" -#include "CbPotential.h" - -#include - -namespace ATC { - // removes any overlapping atoms (avoid calling because it scales n^2.) - INDEX AtomCluster::remove_overlap() - { - INDEX removed_count = 0; - std::vector::iterator r(cur_bond_len_.begin()); - std::vector::iterator R(ref_coords_.begin()), Rp; - const double TOL = 1.0e-6 * R->dot(*R); - - for (; R!=ref_coords_.end(); R++, r++) { - for (Rp=R+1; Rp!=ref_coords_.end(); Rp++) { - if (sum_difference_squared(*Rp, *R) < TOL) { - ref_coords_.erase(R--); - cur_bond_len_.erase(r--); - ++removed_count; - break; - } - } - } - return removed_count; - } - //========================================================================= - // writes cluster to 3 column data format - //========================================================================= - void AtomCluster::write_to_dat(std::string path, bool current_config) - { - const int npts = int(ref_coords_.size()); - if (path.substr(path.size()-5,4) != ".dat") path += ".dat"; - std::fstream fid(path.c_str(), std::ios::out); - - for (int i=0; iphi_r(d)/d); - } - return f; - } - //============================================================================= - // Computes the force constant matrix between atoms I and 0. - //============================================================================= - DENS_MAT AtomCluster::force_constants(INDEX I, const CbPotential *p) const - { - DENS_MAT D(3,3); - for (INDEX i=0; i<3; i++) { - DENS_VEC du(3); - du(i) = 1.0e-6; // take central difference - row(D,i) = perturbed_force(p, I, &du); - du(i) = -du(i); - row(D,i) -= perturbed_force(p, I, &du); - } - D *= 0.5e6; - return D; - } - //============================================================================= - // performs an iterative search for all neighbors within cutoff - //============================================================================= - void CBLattice::_FindAtomsInCutoff(AtomCluster &v) - { - static const int dir[2] = {-1, 1}; - int a, b, c, abc; - std::stack queue(queue0_); - std::set done; - // search in each direction - while (!queue.empty()) { - abc = queue.top(); - queue.pop(); - if (done.find(abc) == done.end()) { // value not in set - unhash(abc,a,b,c); // convert abc to a,b,c - if (_CheckUnitCell(a, b, c, v)) { - done.insert(abc); - // add direct 'outward' neighbors to queue - queue.push(hash(a+dir[a>0], b, c)); - queue.push(hash(a, b+dir[b>0], c)); - queue.push(hash(a, b, c+dir[c>0])); - } - } - } - } - //=========================================================================== - // Computes \f$r^2 = \Vert a n_1 + b n_2 +c n_3 + b_d \Vert^2 \f$ - // and adds atom (a,b,c,d) if \f$r^2 < r_{cutoff}^2 \f$ - // @param a cell x-index - // @param b cell y-index - // @param c cell z-index - //=========================================================================== - bool CBLattice::_CheckUnitCell(char a, char b, char c, AtomCluster &v) - { - const int nsd = n_.nRows(); // number of spatial dimensions - const double A=double(a), B=double(b), C=double(c); - bool found=false; - DENS_VEC r0(nsd,false), R0(nsd,false), Rd(nsd,false); // don't initialize - - for (int i=0; i -#include -#include -#include "MatrixLibrary.h" -#include "ATC_TypeDefs.h" - -namespace ATC -{ - class CbPotential; // forward definition for potentials. - class StressArgs; - - /** - * @class AtomCluster - * @brief Base class for a container for a cluster of atoms around an atom at the origin - * (which is not included in the lists). - * Provides routines for outputting the atoms in the cluster to a vtk file, - * and checking for any overlapping atoms (which should not happen). - */ - - class AtomCluster - { - friend class CBLattice; - friend DENS_MAT_VEC compute_dynamical_derivative(StressArgs &args); - friend int test_FCB(const StressArgs &args); - public: - //* Returns the number of atoms in the cluster. - INDEX size() const { return cur_bond_len_.size(); } - //* removes all atoms from the cluster - void clear() { cur_bond_len_.clear(), ref_coords_.clear(); } - //* Removes any overlapping atoms (if they exist). - INDEX remove_overlap(); - //* Writes the atom positions of the cluster to a dat file. - void write_to_dat(std::string path, bool current_config=true); - //* Writes the atom positions of the cluster to a vtk file. - void write_to_vtk(std::string path, bool current_config=true); - - //* Returns an atom coordinate in the reference configuration. - const DENS_VEC &R(INDEX i) const { return ref_coords_[i]; } - //* Returns an atom coordinate in the current configuration. - DENS_VEC r(INDEX i) const { return F_*R(i); } - - //* Returns the ith atoms bond length to the central atom. - double bond_length(INDEX i) const { return cur_bond_len_[i]; } - //* Returns a reference to the deformation gradient tensor. - const DENS_MAT& deformation_gradient() const { return F_; } - - //* Computes forces on central atom, with atom I displaced by u. - DENS_VEC perturbed_force(const CbPotential *p, int I, DENS_VEC *u) const; - //* Computes the force constant matrix between atoms I and 0. - DENS_MAT force_constants(INDEX I, const CbPotential *p) const; - - private: - - std::vector cur_bond_len_; //*> Bond lengths (current) - std::vector ref_coords_; //*> Atom coordinates (ref) - DENS_MAT F_; //*> Deformation gradient - }; - - /** - * @class CBLattice - * @brief Base class that generates a virtual atom clusters given a lattice and - * a deformation gradient. - */ - - class CBLattice - { - protected: - double RC2_; //*> cutoff radius^2 - std::stack queue0_; //*> cell nghbrs of representative cell - DENS_MAT n_, b_; //*> cols are def base and basis vectors - const MATRIX &N_, &B_; //*> cols are ref base and basis vectors - - public: - //* Operator that outputs the lattice and basis to a stream. - friend std::ostream& operator<<(std::ostream& o, const CBLattice& lattice); - CBLattice(const MATRIX &N, const MATRIX &B); - //* generates the virtual atom cluster - void atom_cluster(const MATRIX &F, double cutoff, AtomCluster &v); - - - protected: - void _FindAtomsInCutoff(AtomCluster &v); - bool _CheckUnitCell(char a, char b, char c, AtomCluster &v); - }; - // hash functions: a, b, c must in range [-128, 127] - inline int hash(int a,int b,int c) {return(a+128)|((b+128)<<8)|((c+128)<<16);} - inline void unhash(int r, int &a, int &b, int &c) - { - a = (r&0xFF) - 128; - b = ((r>>8)&0xFF) - 128; - c = ((r>>16)&0xFF) - 128; - } -} -#endif diff --git a/lib/atc/CG.h b/lib/atc/CG.h deleted file mode 100644 index 975861f9c32..00000000000 --- a/lib/atc/CG.h +++ /dev/null @@ -1,84 +0,0 @@ -//***************************************************************** -// Iterative template routine -- CG -// -// CG solves the symmetric positive definite linear -// system Ax=b using the Conjugate Gradient method. -// -// CG follows the algorithm described on p. 15 in the -// SIAM Templates book. -// -// The return value indicates convergence within max_iter (input) -// iterations (0), or no convergence within max_iter iterations (1). -// -// Upon successful return, output arguments have the following values: -// -// x -- approximate solution to Ax = b -// max_iter -- the number of iterations performed before the -// tolerance was reached -// tol -- the residual after the final iteration -// -//***************************************************************** - - /** - * @class CG - * @brief Base class for solving the linear system Ax=b using the Conjugate Gradient method - */ - -template < class Matrix, class Vector, class DataVector, class Preconditioner, class Real > -int -CG(const Matrix &A, Vector &x, const DataVector &b, const Preconditioner &M, int &max_iter, Real &tol) { - Real resid; - DenseVector p, z, q; - Real alpha, beta, rho, rho_1(0); - DenseVector tmp; - tmp.reset(b.size()); - - p.reset(b.size()); - z.reset(b.size()); - q.reset(b.size()); - - Real normb = b.norm(); - DenseVector r; - tmp = A*x; - r = b - tmp; - // Implicit assumption that only diagonal matrices are being used for preconditioning - Preconditioner Minv = M.inv(); - - if (normb == 0.0) - normb = 1; - - if ((resid = r.norm() / normb) <= tol) { - tol = resid; - max_iter = 0; - return 0; - } - - for (int i = 0; i < max_iter; i++) { - z = Minv*r; - rho = r.dot(z); - - if (i == 0) - p = z; - else { - beta = rho / rho_1; - tmp = p*beta; - p = z + tmp; - } - - q = A*p; - alpha = rho / p.dot(q); - - x += p*alpha; - r -= q*alpha; - - if ((resid = r.norm() / normb) <= tol) - { - tol = resid; - max_iter = i+1; - return 0; - } - rho_1 = rho; - } - tol = resid; - return 1; -} diff --git a/lib/atc/CauchyBorn.cpp b/lib/atc/CauchyBorn.cpp deleted file mode 100644 index f00912786d0..00000000000 --- a/lib/atc/CauchyBorn.cpp +++ /dev/null @@ -1,572 +0,0 @@ -#include "CauchyBorn.h" -#include "VoigtOperations.h" -#include "CBLattice.h" -#include "CbPotential.h" - -using voigt3::to_voigt; - -namespace ATC { - //============================================================================ - // Computes the electron density for EAM potentials - //============================================================================ - double cb_electron_density(const StressArgs &args ) - { - double e_density = 0.0; - for (INDEX a=0; arho(pair.d); - } - return e_density; - } - //============================================================================ - // Computes the stress at a quadrature point - //============================================================================ - void cb_stress(const StressArgs &args, StressAtIP &s, double *F) - { - const double &T = args.temperature; - const bool finite_temp = T > 0.0; - DENS_MAT D; // dynamical matrix (finite temp) - DENS_MAT_VEC dDdF; // derivative of dynamical matrix (finite temp) - double e_density(0.),embed(0.),embed_p(0.),embed_pp(0.),embed_ppp(0.); - DENS_VEC l0; - DENS_MAT L0; - DENS_MAT_VEC M0; - - // If temperature is nonzero then allocate space for - // dynamical matrix and its derivative with respect to F. - if (finite_temp) { - D.reset(3,3); - dDdF.assign(6, DENS_MAT(3,3)); - M0.assign(3, DENS_MAT(3,3)); - L0.reset(3,3); - l0.reset(3); - } - - if (F) *F = 0.0; - - // if using EAM potential, calculate embedding function and derivatives - if (args.potential->terms.embedding) { - - for (INDEX a=0; arho(pair.d); - pair.r = args.vac.r(a); - pair.rho_r = args.potential->rho_r(pair.d); - pair.rho_rr = args.potential->rho_rr(pair.d); - if (finite_temp) { - l0 += pair.r*pair.di*pair.rho_r; - DENS_MAT rR = tensor_product(pair.r, pair.R); - L0.add_scaled(rR, pair.di*pair.rho_r); - DENS_MAT rr = tensor_product(pair.r, pair.r); - rr *= pair.di*pair.di*(pair.rho_rr - pair.di*pair.rho_r); - diagonal(rr) += pair.di*pair.rho_r; - for (int i = 0; i < 3; i++) { - for (int k = 0; k < 3; k++) { - for (int L = 0; L < 3; L++) { - M0[i](k,L) += rr(i,k)*args.vac.R(a)(L); - } - } - } - } - } - embed = args.potential->F(e_density); // "F" in usual EAM symbology - embed_p = args.potential->F_p(e_density); - embed_pp = args.potential->F_pp(e_density); - embed_ppp = args.potential->F_ppp(e_density); - if (F) *F += embed; - if (finite_temp) { - const DENS_MAT ll = tensor_product(l0, l0); - D.add_scaled(ll, embed_pp); - const DENS_VEC llvec = to_voigt(ll); - for (int v = 0; v < 6; v++) { - dDdF[v].add_scaled(L0, embed_ppp*llvec(v)); - } - dDdF[0].add_scaled(M0[0], 2*embed_pp*l0(0)); - dDdF[1].add_scaled(M0[1], 2*embed_pp*l0(1)); - dDdF[2].add_scaled(M0[2], 2*embed_pp*l0(2)); - dDdF[3].add_scaled(M0[1], embed_pp*l0(2)); - dDdF[3].add_scaled(M0[2], embed_pp*l0(1)); - dDdF[4].add_scaled(M0[0], embed_pp*l0(2)); - dDdF[4].add_scaled(M0[2], embed_pp*l0(0)); - dDdF[5].add_scaled(M0[0], embed_pp*l0(1)); - dDdF[5].add_scaled(M0[1], embed_pp*l0(0)); - } - } - - // Loop on all cluster atoms (origin atom not included). - for (INDEX a=0; aterms.pairwise) { - if (F) *F += 0.5*args.potential->phi(pair.d); - pair.phi_r = args.potential->phi_r(pair.d); - pairwise_stress(pair, s); - } - if (args.potential->terms.embedding) { - pair.F_p = embed_p; - pair.rho_r = args.potential->rho_r(pair.d); - embedding_stress(pair, s); - } - - if (finite_temp) { // Compute finite T terms. - pair.r = args.vac.r(a); - if (args.potential->terms.pairwise) { - pair.phi_rr = args.potential->phi_rr(pair.d); - pair.phi_rrr = args.potential->phi_rrr(pair.d); - pairwise_thermal(pair, D, &dDdF); - } - if (args.potential->terms.embedding) { - pair.rho_rr = args.potential->rho_rr(pair.d); - pair.rho_rrr = args.potential->rho_rrr(pair.d); - pair.F_pp = embed_pp; - pair.F_ppp = embed_ppp; - embedding_thermal(pair,D,L0,&dDdF); - } - } - // if has three-body terms ... TODO compute three-body terms - } - - // Finish finite temperature Cauchy-Born. - if (finite_temp) { - const DENS_MAT &F = args.vac.deformation_gradient(); - thermal_end(dDdF, D, F, T, args.boltzmann_constant, s); - } - } - //=========================================================================== - // Computes the elastic energy (free or potential if T=0). - //=========================================================================== - double cb_energy(const StressArgs &args) - { - const double &T = args.temperature; - bool finite_temp = (T > 0.0); - //const bool finite_temp = T > 0.0; - DENS_MAT D; // dynamical matrix (finite temp) - double e_density,embed,embed_p(0.),embed_pp(0.),embed_ppp(0.); - DENS_VEC l0; - DENS_MAT L0; - DENS_MAT_VEC M0; - - // If temperature is nonzero then allocate space for dynamical matrix. - if (finite_temp) { - D.reset(3,3); - l0.reset(3); - } - - double F = 0.0; - // Do pairwise terms, loop on all cluster atoms (origin atom not included). - // if using EAM potential, calculate embedding function and derivatives - if (args.potential->terms.embedding) { - e_density = 0.0; - for (INDEX a=0; arho(pair.d); - pair.r = args.vac.r(a); - if (finite_temp) { - l0 += pair.r*pair.di*pair.rho_r; - } - } - embed = args.potential->F(e_density); - embed_p = args.potential->F_p(e_density); - embed_pp = args.potential->F_pp(e_density); - embed_ppp = args.potential->F_ppp(e_density); - F += embed; - if (finite_temp) { - const DENS_MAT ll = tensor_product(l0, l0); - D.add_scaled(ll, embed_pp); - } - } - - for (INDEX a=0; aterms.pairwise) { - F += 0.5*args.potential->phi(pair.d); - } - - if (finite_temp) { // Compute finite T terms. - pair.r = args.vac.r(a); - if (args.potential->terms.pairwise) { - pair.phi_r = args.potential->phi_r(pair.d); - pair.phi_rr = args.potential->phi_rr(pair.d); - pair.phi_rrr = args.potential->phi_rrr(pair.d); - pairwise_thermal(pair, D); - } - if (args.potential->terms.embedding) { - pair.rho_r = args.potential->rho_r(pair.d); - pair.rho_rr = args.potential->rho_rr(pair.d); - pair.rho_rrr = args.potential->rho_rrr(pair.d); - pair.F_p = embed_p; - pair.F_pp = embed_pp; - pair.F_ppp = embed_ppp; - embedding_thermal(pair,D,L0); - } - } - // if has three-body terms ... TODO compute three-body terms - } - // Finish finite temperature Cauchy-Born. - const double kB = args.boltzmann_constant; - const double hbar = args.planck_constant; - if (finite_temp) { - F += kB*T*log(pow(hbar/(kB*T),3.0)*sqrt(det(D))); - } - //if (finite_temp) F += 0.5*args.boltzmann_constant*T*log(det(D)); - return F; - } - //=========================================================================== - // Computes the entropic energy TS (minus c_v T) - //=========================================================================== - double cb_entropic_energy(const StressArgs &args) - { - const double &T = args.temperature; - DENS_MAT D(3,3); // dynamical matrix (finite temp) - double e_density,embed_p(0.),embed_pp(0.),embed_ppp(0.); - DENS_VEC l0(3); - DENS_MAT L0; - DENS_MAT_VEC M0; - - // if using EAM potential, calculate embedding function and derivatives - if (args.potential->terms.embedding) { - e_density = 0.0; - for (INDEX a=0; arho(pair.d); - pair.r = args.vac.r(a); - l0 += pair.r*pair.di*pair.rho_r; - //DENS_MAT rR = tensor_product(pair.r, pair.R); - //L0.add_scaled(rR, pair.di*args.potential->rho_r(pair.d)); - } - //embed = args.potential->F(e_density); - embed_p = args.potential->F_p(e_density); - embed_pp = args.potential->F_pp(e_density); - embed_ppp = args.potential->F_ppp(e_density); - const DENS_MAT ll = tensor_product(l0, l0); - D.add_scaled(ll, embed_pp); - } - - // Compute the dynamical matrix - // Loop on all cluster atoms (origin atom not included). - for (INDEX a=0; aterms.pairwise) { - pair.phi_r = args.potential->phi_r(pair.d); - pair.phi_rr = args.potential->phi_rr(pair.d); - pair.phi_rrr = args.potential->phi_rrr(pair.d); - pairwise_thermal(pair, D); - } - if (args.potential->terms.embedding) { - pair.rho_r = args.potential->rho_r(pair.d); - pair.rho_rr = args.potential->rho_rr(pair.d); - pair.rho_rrr = args.potential->rho_rrr(pair.d); - pair.F_p = embed_p; - pair.F_pp = embed_pp; - pair.F_ppp = embed_ppp; - embedding_thermal(pair,D,L0); - } - } - // Finish finite temperature Cauchy-Born. - const double kB = args.boltzmann_constant; - const double hbar = args.planck_constant;; - double F = kB*T*log(pow(hbar/(kB*T),3.0)*sqrt(det(D))); - return F; - } - //=========================================================================== - // Computes the stress contribution given the pairwise parameters. - //=========================================================================== - inline void pairwise_stress(const PairParam &p, StressAtIP &s) - { - for (INDEX i=0; i(6,6),Iu*Iu-IIu); - da -= voigt3::derivative_of_square(C); - - dU = tensor_product(U, dfct); - dU.add_scaled(da, fct); - U *= fct; - } - //============================================================================ - // Computes the dynamical matrix (TESTING FUNCTION) - //============================================================================ - DENS_MAT compute_dynamical_matrix(const StressArgs &args) - { - DENS_MAT D(3,3); - for (INDEX a=0; aphi_r(pair.d); - pair.r = args.vac.r(a); - pair.phi_rr = args.potential->phi_rr(pair.d); - pair.phi_rrr = args.potential->phi_rrr(pair.d); - pairwise_thermal(pair, D); - } - return D; - } - //============================================================================ - // Computes the determinant of the dynamical matrix (TESTING FUNCTION) - //============================================================================ - double compute_detD(const StressArgs &args) - { - return det(compute_dynamical_matrix(args)); - } - //============================================================================ - // Computes the derivative of the dynamical matrix (TESTING FUNCTION) - //============================================================================ - DENS_MAT_VEC compute_dynamical_derivative(StressArgs &args) - { - const double EPS = 1.0e-6; - DENS_MAT_VEC dDdF(6, DENS_MAT(3,3)); - for (INDEX i=0; i<3; i++) { - for (INDEX j=0; j<3; j++) { - // store original F - const double Fij = args.vac.F_(i,j); - args.vac.F_(i,j) = Fij + EPS; - DENS_MAT Da = compute_dynamical_matrix(args); - args.vac.F_(i,j) = Fij - EPS; - DENS_MAT Db = compute_dynamical_matrix(args); - args.vac.F_(i,j) = Fij; - - dDdF[0](i,j) = (Da(0,0)-Db(0,0))*(0.5/EPS); - dDdF[1](i,j) = (Da(1,1)-Db(1,1))*(0.5/EPS); - dDdF[2](i,j) = (Da(2,2)-Db(2,2))*(0.5/EPS); - dDdF[3](i,j) = (Da(1,2)-Db(1,2))*(0.5/EPS); - dDdF[4](i,j) = (Da(0,2)-Db(0,2))*(0.5/EPS); - dDdF[5](i,j) = (Da(0,1)-Db(0,1))*(0.5/EPS); - } - } - return dDdF; - } -} diff --git a/lib/atc/CauchyBorn.h b/lib/atc/CauchyBorn.h deleted file mode 100644 index 7770486c14c..00000000000 --- a/lib/atc/CauchyBorn.h +++ /dev/null @@ -1,114 +0,0 @@ -#ifndef CAUCHYBORN_H -#define CAUCHYBORN_H -#include "CbPotential.h" -#include "MatrixLibrary.h" -#include "ATC_TypeDefs.h" - -// This file provides all routines necessary for computing the Cauchy-Born -// stresses. - -namespace ATC { - // forward declaration of CbPotential - class CbPotential; - class AtomCluster; - - /** - * @class StressAtIP - * @brief Class for passing the vector of stresses at quadrature points - * Done by storing the quadrature point and providing indexing - */ - - class StressAtIP { - INDEX q; //*> Quadrature point. - DENS_MAT_VEC &S; //*> Stress components at all quad points. - public: - //* Constructor - sets stress reference and current quadrature point. - StressAtIP(DENS_MAT_VEC &s, INDEX _q=0) : q(_q), S(s) {} - //* Indexing operator, gets stress components for the quadrature point. - double& operator()(INDEX i, INDEX j) const { return S[i](q, j); } - //* Sets quadrature point to a new index. - void set_quadrature_point(INDEX qp) { q = qp; } - //* Operator that outputs the stress - friend std::ostream& operator<<(std::ostream& o, const StressAtIP& s) - { o << "stress\n"; - o << s(0,0) << " " << s(0,1) << " " << s(0,2) << "\n"; - o << s(1,0) << " " << s(1,1) << " " << s(1,2) << "\n"; - o << s(2,0) << " " << s(2,1) << " " << s(2,2) << "\n"; - return o; - } - }; - - /** - * @class StressArgs - * @brief Class for storing parameters needed for computing the Cauchy-Born stress - */ - - class StressArgs { - public: - StressArgs(AtomCluster &v, CbPotential *p, double kB, double hbar, double T) - : vac(v), potential(p), boltzmann_constant(kB), planck_constant(hbar), - temperature(T) {} - AtomCluster &vac; - CbPotential *potential; - double boltzmann_constant; - double planck_constant; - double temperature; - }; - - /** - * @class PairParam - * @brief Class for storing parameters used in pairwise stress computations - */ - struct PairParam { - PairParam(const DENS_VEC &_R, double _d) : R(_R), d(_d), di(1.0/_d) {} - const DENS_VEC &R; //*> Reference bond vector. - DENS_VEC r; //*> Current bond vector. - double d, di; //*> Current bond length and its inverse. - double phi_r; //*> First derivative of pairwise term. - double phi_rr; //*> Second derivative of pairwise term. - double phi_rrr; //*> Third derivative of pairwise term. - double rho_r; - double rho_rr; - double rho_rrr; - double F_p; - double F_pp; - double F_ppp; - }; - - //* for EAM, calculate electron density - double cb_electron_density(const StressArgs &args); - //* Compute stress, from virtual atom cluster, potential - //* temperature (can be 0K), and StressAtIP object to write to. - void cb_stress(const StressArgs &args, StressAtIP &s, double *F=0); - //* Computes the elastic energy (free or potential if T=0). - double cb_energy(const StressArgs &args); - //* Computes the entropic energy - double cb_entropic_energy(const StressArgs &args); - //* Auxiliary functions for cb_stress - //@{ - //* Computes the stress contribution given the pairwise parameters. - void pairwise_stress(const PairParam &p, StressAtIP &s); - //* Computes the stress contribution given the embedding parameters. - void embedding_stress(const PairParam &p, StressAtIP &s); - //* Computes the pairwise thermal components for the stress and free energy. - void pairwise_thermal(const PairParam &p, DENS_MAT &D, DENS_MAT_VEC *dDdF=0); - //* Computes the embedding thermal components for the stress and free energy. - void embedding_thermal(const PairParam &p, DENS_MAT &D, DENS_MAT &L0, DENS_MAT_VEC *dDdF=0); - //* Last stage of the pairwise finite-T Cauchy-Born stress computation. - void thermal_end(const DENS_MAT_VEC &DF, const DENS_MAT &D, const DENS_MAT &F, - const double &T, const double &kb, StressAtIP &s, double *F_w=0); - //* Returns the stretch tensor and its derivative with respect to C (R C-G). - void stretch_tensor_derivative(const DENS_VEC &C, DENS_VEC &U, DENS_MAT &dU); - //@} - - //* Testing functions (to be removed when all CB code is completed) - //@{ - //* Computes the dynamical matrix (TESTING FUNCTION) - DENS_MAT compute_dynamical_matrix(const StressArgs &args); - //* Computes the determinant of the dynamical matrix (TESTING FUNCTION) - double compute_detD(const StressArgs &args); - //* Computes the derivative of the dynamical matrix (TESTING FUNCTION) - DENS_MAT_VEC compute_dynamical_derivative(StressArgs &args); - //@} -} -#endif diff --git a/lib/atc/CbEam.h b/lib/atc/CbEam.h deleted file mode 100644 index b7740c88ff0..00000000000 --- a/lib/atc/CbEam.h +++ /dev/null @@ -1,209 +0,0 @@ -#ifndef CBEAM_H -#define CBEAM_H - -#include -#include -#include "CbPotential.h" -#include "LammpsInterface.h" -#include "MANYBODY/pair_eam.h" - -namespace ATC -{ - - /** - * @class CbEam - * @brief Class for computing Cauchy-Born quantities for an Embeded-Atom Method material - * (A factor of one-half is already included to split the - * bond energy between atoms) - */ - - class CbEam : public CbPotential - { - public: - //! Constructor - CbEam(void) : CbPotential(Interactions(PAIRWISE,EAM)) { - // get pointer to lammps' pair_eam object - lammps_eam = ATC::LammpsInterface::instance()->pair_eam(); - nrho = &lammps_eam->nrho; - nr = &lammps_eam->nr; - nfrho = &lammps_eam->nfrho; - nrhor = &lammps_eam->nrhor; - nz2r = &lammps_eam->nz2r; - type2frho = lammps_eam->type2frho; - type2rhor = lammps_eam->type2rhor; - type2z2r = lammps_eam->type2z2r; - dr = &lammps_eam->dr; - rdr = &lammps_eam->rdr; - drho = &lammps_eam->drho; - rdrho = &lammps_eam->rdrho; - rhor_spline = &lammps_eam->rhor_spline; - frho_spline = &lammps_eam->frho_spline; - z2r_spline = &lammps_eam->z2r_spline; - cutmax = &lammps_eam->cutmax; - } - - //! Returns the cutoff readius of the EAM potential functions rho and z2r. - double cutoff_radius() const { return *cutmax; } - //! Returns the EAM pair energy - double phi(const double &r) const - { - double p = r*(*rdr) + 1.0; - int m = static_cast (p); - m = MIN(m,(*nr)-1); - p -= m; - p = MIN(p,1.0); - // for now, assume itype = jtype = 1 - double *coeff = (*z2r_spline)[type2z2r[1][1]][m]; - double z2 = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; - return z2/r; - } - //! Returns the first derivative of the pair energy. - double phi_r(const double &r) const - { - double p = r*(*rdr) + 1.0; - int m = static_cast (p); - m = MIN(m,(*nr)-1); - p -= m; - p = MIN(p,1.0); - // for now, assume itype = jtype = 1 - double *coeff = (*z2r_spline)[type2z2r[1][1]][m]; - double z2 = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; - double z2p = (coeff[0]*p + coeff[1])*p + coeff[2]; - return (1.0/r)*(z2p-z2/r); - } - //! Returns the second derivative of the pair energy. - double phi_rr(const double &r) const - { - double p = r*(*rdr) + 1.0; - int m = static_cast (p); - m = MIN(m,(*nr)-1); - p -= m; - p = MIN(p,1.0); - // for now, assume itype = jtype = 1 - double *coeff = (*z2r_spline)[type2z2r[1][1]][m]; - double z2 = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; - double z2p = (coeff[0]*p + coeff[1])*p + coeff[2]; - double z2pp = (*rdr)*(2.0*coeff[0]*p + coeff[1]); - return (1.0/r)*(z2pp-2.0*z2p/r+2.0*z2/(r*r)); - } - //! Returns the third derivative of the pair energy. - double phi_rrr(const double &r) const - { - double p = r*(*rdr) + 1.0; - int m = static_cast (p); - m = MIN(m,(*nr)-1); - p -= m; - p = MIN(p,1.0); - // for now, assume itype = jtype = 1 - double *coeff = (*z2r_spline)[type2z2r[1][1]][m]; - double z2 = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; - double z2p = (coeff[0]*p + coeff[1])*p + coeff[2]; - double z2pp = (*rdr)*(2.0*coeff[0]*p + coeff[1]); - double z2ppp = (*rdr)*(*rdr)*2.0*coeff[0]; - return (1.0/r)*(z2ppp-3.0*z2pp/r+6.0*z2p/(r*r)-6.0*z2/(r*r*r)); - } - //! Returns the EAM atomic charge density. - double rho(const double &r) const - { - double p = r*(*rdr) + 1.0; - int m = static_cast (p); - m = MIN(m,(*nr)-1); - p -= m; - p = MIN(p,1.0); - // for now, assume itype = jtype = 1 - double *coeff = (*rhor_spline)[type2rhor[1][1]][m]; - return (((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]); - } - //! Returns the first derivative of the atomic charge density. - double rho_r(const double &r) const - { - double p = r*(*rdr) + 1.0; - int m = static_cast (p); - m = MIN(m,(*nr)-1); - p -= m; - p = MIN(p,1.0); - // for now, assume itype = jtype = 1 - double *coeff = (*rhor_spline)[type2rhor[1][1]][m]; - return ((coeff[0]*p + coeff[1])*p + coeff[2]); - } - //! Returns the second derivative of the atomic charge density. - double rho_rr(const double &r) const - { - double p = r*(*rdr) + 1.0; - int m = static_cast (p); - m = MIN(m,(*nr)-1); - p -= m; - p = MIN(p,1.0); - // for now, assume itype = jtype = 1 - double *coeff = (*rhor_spline)[type2rhor[1][1]][m]; - return ((*rdr)*(2.0*coeff[0]*p + coeff[1])); - } - //! Returns the third derivative of the atomic charge density. - double rho_rrr(const double &r) const - { - double p = r*(*rdr) + 1.0; - int m = static_cast (p); - m = MIN(m,(*nr)-1); - p -= m; - p = MIN(p,1.0); - // for now, assume itype = jtype = 1 - double *coeff = (*rhor_spline)[type2rhor[1][1]][m]; - return ((*rdr)*(*rdr)*2.0*coeff[0]); - } - //! Returns the EAM embedding energy. - double F(const double &p) const - { - double q = p*(*rdrho) + 1.0; - int m = static_cast (q); - m = MIN(m,(*nrho)-1); - q -= m; - q = MIN(q,1.0); - // for now, assume itype = 1 - double *coeff = (*frho_spline)[type2frho[1]][m]; - return (((coeff[3]*q + coeff[4])*q + coeff[5])*q + coeff[6]); - } - //! Returns the first derivative of the embedding energy. - double F_p(const double &p) const - { - double q = p*(*rdrho) + 1.0; - int m = static_cast (q); - m = MIN(m,(*nrho)-1); - q -= m; - q = MIN(q,1.0); - // for now, assume itype = 1 - double *coeff = (*frho_spline)[type2frho[1]][m]; - return ((coeff[0]*q + coeff[1])*q + coeff[2]); - } - //! Returns the second derivative of the atomic charge density. - double F_pp(const double &p) const - { - double q = p*(*rdrho) + 1.0; - int m = static_cast (q); - m = MIN(m,(*nrho)-1); - q -= m; - q = MIN(q,1.0); - // for now, assume itype = 1 - double *coeff = (*frho_spline)[type2frho[1]][m]; - return ((*rdrho)*(2.0*coeff[0]*q + coeff[1])); - } - //! Returns the third derivative of the atomic charge density. - double F_ppp(const double &p) const - { - double q = p*(*rdrho) + 1.0; - int m = static_cast (q); - m = MIN(m,(*nrho)-1); - q -= m; - q = MIN(q,1.0); - // for now, assume itype = 1 - double *coeff = (*frho_spline)[type2frho[1]][m]; - return ((*rdrho)*(*rdrho)*2.0*coeff[0]); - } - int *nrho,*nr,*nfrho,*nrhor,*nz2r; - int *type2frho,**type2rhor,**type2z2r; - double *cutmax; - double *dr,*rdr,*drho,*rdrho; - double ****rhor_spline,****frho_spline,****z2r_spline; - LAMMPS_NS::PairEAM* lammps_eam; - }; -} -#endif diff --git a/lib/atc/CbLjCut.h b/lib/atc/CbLjCut.h deleted file mode 100644 index 1158a8ff370..00000000000 --- a/lib/atc/CbLjCut.h +++ /dev/null @@ -1,62 +0,0 @@ -#ifndef CBLJCUT_H -#define CBLJCUT_H - -#include -#include -#include "CbPotential.h" -namespace ATC -{ - - /** - * @class CbLjCut - * @brief Class for computing Cauchy-Born quantities for a Lennard-Jones/cut material - * (A factor of one-half is already included to split the - * bond energy between atoms) - */ - - class CbLjCut : public CbPotential - { - public: - //! Constructor - initializes coefficients and enables PAIRWISE term. - CbLjCut(double eps, double sig, double cutoff_radius) - : CbPotential(Interactions(PAIRWISE)), - A (4.0*eps*pow(sig, 12)), - B (4.0*eps*pow(sig, 6)), - rcut(cutoff_radius) - { } - - //! Returns the cutoff readius of the LJ potential. - double cutoff_radius() const { return rcut; } - //! Returns the LJ energy between two interacting atoms (6,12). - double phi(const double &r) const - { - const double r6i = 1.0/((r*r*r)*(r*r*r)); - return r6i*(A*r6i - B); - } - //! Returns the first derivative of the LJ energy (7,13). - double phi_r(const double &r) const - { - const double ri = 1.0/r; - const double r6i = (ri*ri*ri)*(ri*ri*ri); - return r6i*ri*(6.0*B - 12.0*A*r6i); - } - //! Returns the second derivative of the LJ energy (8,14). - double phi_rr(const double &r) const - { - const double r2i = 1.0/(r*r); - const double r6i = r2i*r2i*r2i; - return r6i*r2i*(13.0*12.0*A*r6i - 7.0*6.0*B); - } - //! Returns the third derivative of the LJ bond energy (9,15). - double phi_rrr(const double &r) const - { - const double r3i = 1.0/(r*r*r); - const double r9i = r3i*r3i*r3i; - return r9i*(8.0*7.0*6.0*B - 14.0*13.0*12.0*A*r3i*r3i); - } - - const double A, B; //!< phi = Ar^-12 + Br^-6 - const double rcut; //!< cutoff force - }; -} -#endif diff --git a/lib/atc/CbLjSmoothLinear.h b/lib/atc/CbLjSmoothLinear.h deleted file mode 100644 index f4708de4f79..00000000000 --- a/lib/atc/CbLjSmoothLinear.h +++ /dev/null @@ -1,88 +0,0 @@ -#ifndef CBLJSMOOTHLINEAR_H -#define CBLJSMOOTHLINEAR_H - -#include -#include -#include "CbPotential.h" -namespace ATC -{ - - /** - * @class CbLjSmoothLinear - * @brief Class for computing Cauchy-Born quantities for a Lennard-Jones/smooth/linear material - * (A factor of one-half is already included to split the - * bond energy between atoms) - */ - - class CbLjSmoothLinear : public CbPotential - { - public: - //! Constructor - initializes coefficients and enables PAIRWISE term. - CbLjSmoothLinear(double eps, double sig, double cutoff_radius) - : CbPotential(Interactions(PAIRWISE)), - A (4.0*eps*pow(sig, 12)), - B (4.0*eps*pow(sig, 6)), - rcut(cutoff_radius) - { - ricut = 1.0/rcut; - r6icut = (ricut*ricut*ricut)*(ricut*ricut*ricut); - phicut = r6icut*(A*r6icut - B); - dphicut = r6icut*ricut*(6.0*B - 12.0*A*r6icut); - } - - //! Returns the cutoff readius of the LJ potential. - double cutoff_radius() const { return rcut; } - //! Returns the LJ energy between two interacting atoms (6,12). - double phi(const double &r) const - { - const double r6i = 1.0/((r*r*r)*(r*r*r)); - if (r < rcut) { - return (r6i*(A*r6i - B) - phicut - (r-rcut)*dphicut); - } - else { - return 0.0; - } - } - //! Returns the first derivative of the LJ energy (7,13). - double phi_r(const double &r) const - { - const double ri = 1.0/r; - const double r6i = (ri*ri*ri)*(ri*ri*ri); - if (r < rcut) { - return (r6i*ri*(6.0*B - 12.0*A*r6i) - dphicut); - } - else { - return 0.0; - } - } - //! Returns the second derivative of the LJ energy (8,14). - double phi_rr(const double &r) const - { - const double r2i = 1.0/(r*r); - const double r6i = r2i*r2i*r2i; - if (r < rcut) { - return r6i*r2i*(13.0*12.0*A*r6i - 7.0*6.0*B); - } - else { - return 0.0; - } - } - //! Returns the third derivative of the LJ bond energy (9,15). - double phi_rrr(const double &r) const - { - const double r3i = 1.0/(r*r*r); - const double r9i = r3i*r3i*r3i; - if (r < rcut) { - return r9i*(8.0*7.0*6.0*B - 14.0*13.0*12.0*A*r3i*r3i); - } - else { - return 0.0; - } - } - - const double A, B; //!< phi = Ar^-12 + Br^-6 - const double rcut; //!< cutoff radius - double ricut, r6icut, phicut, dphicut; - }; -} -#endif diff --git a/lib/atc/CbPotential.cpp b/lib/atc/CbPotential.cpp deleted file mode 100644 index 0886eec6420..00000000000 --- a/lib/atc/CbPotential.cpp +++ /dev/null @@ -1,88 +0,0 @@ -#include "CbPotential.h" -#include -namespace ATC -{ - static const double EPS = 1.0e-8; - - // Approximates the derivative of phi - double CbPotential::phi_r(const double &r) const - { - const double dr = r*EPS; - return (phi(r+dr)-phi(r)) / dr; - } - // Approximates the second derivative of phi - double CbPotential::phi_rr(const double &r) const - { - const double dr = r*EPS; - return (phi_r(r+dr)-phi_r(r)) / dr; - } - // Approximates the third derivative of phi - double CbPotential::phi_rrr(const double &r) const - { - const double dr = r*EPS; - return (phi_rr(r+dr)-phi_rr(r)) / dr; - } - // Approximates the derivative of rho - double CbPotential::rho_r(const double &r) const - { - const double dr = r*EPS; - return (rho(r+dr)-rho(r)) / dr; - } - // Approximates the second derivative of rho - double CbPotential::rho_rr(const double &r) const - { - const double dr = r*EPS; - return (rho_r(r+dr)-rho_r(r)) / dr; - } - // Approximates the third derivative of rho - double CbPotential::rho_rrr(const double &r) const - { - const double dr = r*EPS; - return (rho_rr(r+dr)-rho_rr(r)) / dr; - } - // Approximates the derivative of the embedding function - double CbPotential::F_p(const double &p) const - { - const double dp = p*EPS; - return (F(p+dp)-F(p)) / dp; - } - // Approximates the second derivative of the embedding function - double CbPotential::F_pp(const double &p) const - { - const double dp = p*EPS; - return (F_p(p+dp)-F_p(p)) / dp; - } - // Approximates the third derivative of the embedding function - double CbPotential::F_ppp(const double &p) const - { - const double dp = p*EPS; - return (F_pp(p+dp)-F_pp(p)) / dp; - } - // Approximates the derivative of phi3. - double CbPotential::phi3_q (const double &q) const - { - const double dq = q*EPS; - return (phi3(q+dq)-phi3(q)) / dq; - } - // Approximates the second derivative of phi3. - double CbPotential::phi3_qq(const double &q) const - { - const double dq = q*EPS; - return (phi3_q(q+dq)-phi3_q(q)) / dq; - } - // Compute bond angle jik from the squared length of vectors ij,ik,kj. - double calculate_theta(double ij2, double ik2, double jk2) - { - return acos( 0.5*(ik2+ij2-jk2)/sqrt(ij2*ik2) ); - } - // Initializes atomic interactions for up to three different terms. - Interactions::Interactions(int a, int b, int c) - { - // bitwise OR combines the terms that are listed - const int abc = a|b|c; - pairwise = (abc&PAIRWISE)>0; - embedding = (abc&EAM)>0; - three_body = (abc&THREE_BDY)>0; - angle_bending = (abc&ANGLE_BND)>0; - } -} diff --git a/lib/atc/CbPotential.h b/lib/atc/CbPotential.h deleted file mode 100644 index e0f651852b8..00000000000 --- a/lib/atc/CbPotential.h +++ /dev/null @@ -1,70 +0,0 @@ -#ifndef CBPOTENTIAL_H -#define CBPOTENTIAL_H - -namespace ATC -{ - //! Enumerated list of interaction types - enum Interaction{PAIRWISE=1, EAM=2, THREE_BDY=4, ANGLE_BND=8}; - //! Booleans that enable types of terms the potential uses. - struct Interactions { - //! Enables up to 3 interaction types. (order independent) - Interactions(int a=0, int b=0, int c=0); - bool pairwise; //!< Pairwise interaction terms exist. - bool embedding; //!< Embedding interaction terms (EAM) exist. - bool three_body; //!< Three-body interaction terms exist. - bool angle_bending; //!< Angle bending interaction terms exist. - }; - - //! Compute bond angle jik from the squared length of vectors ij,ik,kj. - double calculate_theta(double ij2, double ik2, double jk2); - - /** - * @class CbPotential - * @brief Base class for computing Cauchy-Born quantities for an interatomic potential material - * (assume all terms return 0) - */ - - class CbPotential - { - protected: - //! CbPotential base constructor: - //! Initializes which terms are included in energy computation. - //@param potential_terms Switches for atomic interaction terms. - CbPotential(Interactions interaction_terms) : terms(interaction_terms) {} - public: - virtual ~CbPotential() {} - const Interactions terms; //!< switches for types of potential terms. - - //! Returns the minimum distance that all interactions get neglected. - virtual double cutoff_radius() const=0; - - //! @name Pairwise interaction term and derivatives. - //@{ - virtual double phi (const double & /* r */) const { return 0.0; } - virtual double phi_r (const double &r) const; - virtual double phi_rr (const double &r) const; - virtual double phi_rrr(const double &r) const; - //@} - - //! @name Embedding terms. Electron cloud density and embedding functions - //@{ - virtual double rho (const double & /* r */) const { return 0.0; } - virtual double rho_r (const double &r) const; - virtual double rho_rr(const double &r) const; - virtual double rho_rrr(const double &r) const; - virtual double F (const double & /* p */) const { return 0.0; } - virtual double F_p (const double &p) const; - virtual double F_pp(const double &p) const; - virtual double F_ppp(const double &p) const; - //@} - - //! @name Three-body terms and derivatives - //@{ - virtual double phi3 (const double & /* q */) const {return 0.0; } - virtual double phi3_q (const double &q) const; - virtual double phi3_qq(const double &q) const; - //@} - - }; -} -#endif diff --git a/lib/atc/ChargeRegulator.cpp b/lib/atc/ChargeRegulator.cpp deleted file mode 100644 index 101ec3f7e72..00000000000 --- a/lib/atc/ChargeRegulator.cpp +++ /dev/null @@ -1,735 +0,0 @@ -#include "ChargeRegulator.h" -#include "PoissonSolver.h" -#include "LammpsInterface.h" -#include "ATC_Coupling.h" -#include "ATC_Error.h" - -#include "Function.h" -#include "PrescribedDataManager.h" - -#include -#include -#include -#include -#include - -using ATC_Utility::to_string; -using std::stringstream; -using std::map; -using std::vector; -using std::set; -using std::pair; -using std::string; - - -namespace ATC { - - //======================================================== - // Class ChargeRegulator - //======================================================== - - //-------------------------------------------------------- - // Constructor - //-------------------------------------------------------- - ChargeRegulator::ChargeRegulator(ATC_Coupling * atc) : - AtomicRegulator(atc) - { - // do nothing - } - //-------------------------------------------------------- - // Destructor - //-------------------------------------------------------- - ChargeRegulator::~ChargeRegulator() - { - map::iterator it; - for (it = regulators_.begin(); it != regulators_.end(); it++) { - if (it->second) delete it->second; - } - } - - - //-------------------------------------------------------- - // modify: - // parses and adjusts charge regulator state based on - // user input, in the style of LAMMPS user input - //-------------------------------------------------------- - bool ChargeRegulator::modify(int /* narg */, char ** /* arg */) - { - bool foundMatch = false; - return foundMatch; - } - - //-------------------------------------------------------- - // construct methods - //-------------------------------------------------------- - void ChargeRegulator::construct_methods() - { - AtomicRegulator::construct_methods(); - - if (atc_->reset_methods()) { - // eliminate existing methods - delete_method(); - // consruct new ones - map::iterator itr; - for (itr = parameters_.begin(); - itr != parameters_.end(); itr++) { - string tag = itr->first; - if (regulators_.find(tag) != regulators_.end()) delete regulators_[tag]; - ChargeRegulatorParameters & p = itr->second; - LammpsInterface * lammpsInterface = LammpsInterface::instance(); - p.groupBit = lammpsInterface->group_bit(tag); - if (! p.groupBit) - throw ATC_Error("ChargeRegulator::initialize group not found"); - switch (p.method) { - case NONE: { - regulators_[tag] = new ChargeRegulatorMethod(this,p); - break; - } - case FEEDBACK: { - regulators_[tag] = new ChargeRegulatorMethodFeedback(this,p); - break; - } - case IMAGE_CHARGE: { - regulators_[tag] = new ChargeRegulatorMethodImageCharge(this,p); - break; - } - case EFFECTIVE_CHARGE: { - regulators_[tag] = new ChargeRegulatorMethodEffectiveCharge(this,p); - break; - } - default: - throw ATC_Error("ChargeRegulator::construct_method unknown charge regulator type"); - } - } - } - } - - //-------------------------------------------------------- - // initialize: - //-------------------------------------------------------- - void ChargeRegulator::initialize() - { - - - map::iterator itr; - for (itr = regulators_.begin(); - itr != regulators_.end(); itr++) { itr->second->initialize(); } - - atc_->set_boundary_integration_type(boundaryIntegrationType_); - AtomicRegulator::reset_nlocal(); - AtomicRegulator::delete_unused_data(); - needReset_ = false; - } - - //-------------------------------------------------------- - // apply pre force - //-------------------------------------------------------- - void ChargeRegulator::apply_pre_force(double dt) - { - map::iterator itr; - for (itr = regulators_.begin(); - itr != regulators_.end(); itr++) { itr->second->apply_pre_force(dt);} - } - //-------------------------------------------------------- - // apply post force - //-------------------------------------------------------- - void ChargeRegulator::apply_post_force(double dt) - { - map::iterator itr; - for (itr = regulators_.begin(); - itr != regulators_.end(); itr++) { itr->second->apply_post_force(dt);} - } - //-------------------------------------------------------- - // output - //-------------------------------------------------------- - void ChargeRegulator::output(OUTPUT_LIST & outputData) const - { - map::const_iterator itr; - for (itr = regulators_.begin(); - itr != regulators_.end(); itr++) { itr->second->output(outputData);} - } - - //======================================================== - // Class ChargeRegulatorMethod - //======================================================== - - //-------------------------------------------------------- - // Constructor - // Grab references to ATC and ChargeRegulator - //-------------------------------------------------------- - ChargeRegulatorMethod::ChargeRegulatorMethod - (ChargeRegulator *chargeRegulator, - ChargeRegulator::ChargeRegulatorParameters & p) - : RegulatorShapeFunction(chargeRegulator), - chargeRegulator_(chargeRegulator), - lammpsInterface_(LammpsInterface::instance()), - rC_(0), rCsq_(0), - targetValue_(nullptr), - targetPhi_(p.value), - surface_(p.faceset), - atomGroupBit_(p.groupBit), - boundary_(false), - depth_(p.depth), - surfaceType_(p.surfaceType), - permittivity_(p.permittivity), - initialized_(false) - { - const FE_Mesh * feMesh = atc_->fe_engine()->fe_mesh(); - feMesh->faceset_to_nodeset(surface_,nodes_); - // assume flat get normal and primary coord - PAIR face = *(surface_.begin()); - normal_.reset(nsd_); - feMesh->face_normal(face,0,normal_); - DENS_MAT faceCoords; - feMesh->face_coordinates(face,faceCoords); - point_.reset(nsd_); - for (int i=0; i < nsd_; i++) { point_(i) = faceCoords(i,0); } -#ifdef ATC_VERBOSE - stringstream ss; ss << "point: (" << point_(0) << "," << point_(1) << "," << point_(2) << ") normal: (" << normal_(0) << "," << normal_(1) << "," << normal_(2) << ") depth: " << depth_; - lammpsInterface_->print_msg_once(ss.str()); -#endif - sum_.reset(nsd_); - } - - //-------------------------------------------------------- - // Initialize - - //-------------------------------------------------------- - - -// nomenclature might be a bit backwark: control --> nodes that exert the control, & influence --> atoms that feel the influence - void ChargeRegulatorMethod::initialize() - { - interscaleManager_ = &(atc_->interscale_manager()); - - poissonSolver_ =chargeRegulator_->poisson_solver(); - if (! poissonSolver_) throw ATC_Error("need a poisson solver to initialize charge regulator"); - - // atomic vectors - // nodal information - nNodes_ = atc_->num_nodes(); - // constants - rC_ = lammpsInterface_->pair_cutoff(); - rCsq_ = rC_*rC_; - qV2e_ = lammpsInterface_->qv2e(); - qqrd2e_ = lammpsInterface_->qqrd2e(); - - // note derived method set initialized to true - } - - - int ChargeRegulatorMethod::nlocal() { return atc_->nlocal(); } - - void ChargeRegulatorMethod::set_greens_functions() - { - // set up Green's function per node - for (int i = 0; i < nNodes_; i++) { - set localNodes; - for (int j = 0; j < nNodes_; j++) - localNodes.insert(j); - // call Poisson solver to get Green's function for node i - DENS_VEC globalGreensFunction; - poissonSolver_->greens_function(i,globalGreensFunction); - // store green's functions as sparse vectors only on local nodes - set::const_iterator thisNode; - SparseVector sparseGreensFunction(nNodes_); - for (thisNode = localNodes.begin(); thisNode != localNodes.end(); thisNode++) - sparseGreensFunction(*thisNode) = globalGreensFunction(*thisNode); - greensFunctions_.push_back(sparseGreensFunction); - } - } - //-------------------------------------------------------- - // output - //-------------------------------------------------------- - void ChargeRegulatorMethod::output(OUTPUT_LIST & /* outputData */) - { - //vector localSum(sum_.size()); - //lammpsInteface_->allsum(localSum.pointer,sum_.pointer,sum_.size()); - DENS_VEC localSum(sum_.size()); - lammpsInterface_->allsum(localSum.ptr(),sum_.ptr(),sum_.size()); - for (int i = 0; i < sum_.size(); i++) { - string name = "charge_regulator_influence_"+to_string(i); -// atc_->fe_engine()->add_global(name,sum_[i]); - } - } - - //======================================================== - // Class ChargeRegulatorMethodFeedback - //======================================================== - //-------------------------------------------------------- - // Constructor - //-------------------------------------------------------- - ChargeRegulatorMethodFeedback::ChargeRegulatorMethodFeedback - (ChargeRegulator *chargeRegulator, - ChargeRegulator::ChargeRegulatorParameters & p) - : ChargeRegulatorMethod (chargeRegulator, p), - controlNodes_(nodes_), - influenceGroupBit_(p.groupBit) - { - nControlNodes_ = controlNodes_.size(); - sum_.resize(1); - } - //-------------------------------------------------------- - // Initialize - //-------------------------------------------------------- - void ChargeRegulatorMethodFeedback::initialize() - { - ChargeRegulatorMethod::initialize(); - if (surfaceType_ != ChargeRegulator::CONDUCTOR) - throw ATC_Error("currently charge feedback can only mimic a conductor"); - set_influence(); - set_influence_matrix(); - initialized_ = true; - } - //-------------------------------------------------------- - // Initialize - //-------------------------------------------------------- - void ChargeRegulatorMethodFeedback::construct_transfers() - { - ChargeRegulatorMethod::construct_transfers(); - - InterscaleManager & interscaleManager((atomicRegulator_->atc_transfer())->interscale_manager()); - PerAtomSparseMatrix * atomShapeFunctions = interscaleManager.per_atom_sparse_matrix("InterpolantGhost"); - if (!atomShapeFunctions) { - atomShapeFunctions = new PerAtomShapeFunction(atomicRegulator_->atc_transfer(), - interscaleManager.per_atom_quantity("AtomicGhostCoarseGrainingPositions"), - interscaleManager.per_atom_int_quantity("AtomGhostElement"), - GHOST); - interscaleManager.add_per_atom_sparse_matrix(atomShapeFunctions,"InterpolantGhost"); - } - } - //-------------------------------------------------------- - // find measurement atoms and nodes - //-------------------------------------------------------- - void ChargeRegulatorMethodFeedback::set_influence() - { - - // get nodes that overlap influence atoms & compact list of influence atoms - boundary_ = - atc_->nodal_influence(influenceGroupBit_,influenceNodes_,influenceAtoms_); - nInfluenceAtoms_ = influenceAtoms_.size(); // local - nInfluenceNodes_ = influenceNodes_.size(); // global - stringstream ss; ss << "control nodes: " << nControlNodes_ << " influence nodes: " << nInfluenceNodes_ << " local influence atoms: " << nInfluenceAtoms_ ; - lammpsInterface_->print_msg(ss.str()); - if (nInfluenceNodes_ == 0) throw ATC_Error("no influence nodes"); - - const Array & map = (boundary_) ? atc_->ghost_to_atom_map() : atc_->internal_to_atom_map(); - for (set::const_iterator itr = influenceAtoms_.begin(); itr != influenceAtoms_.end(); itr++) { - influenceAtomsIds_.insert(map(*itr)); - } - } - //-------------------------------------------------------- - // constuct a Green's submatrix - //-------------------------------------------------------- - void ChargeRegulatorMethodFeedback::set_influence_matrix() - { - // construct control-influence matrix bar{G}^-1: ds{p} = G{p,m}^-1 dphi{m} - - -// - if (nInfluenceNodes_ < nControlNodes_) throw ATC_Error(" least square not implemented "); - if (nInfluenceNodes_ > nControlNodes_) throw ATC_Error(" solve not possible "); - DENS_MAT G(nInfluenceNodes_,nControlNodes_); - DENS_VEC G_I; - set::const_iterator itr,itr2,itr3; - const Array & nmap = atc_->fe_engine()->fe_mesh()->global_to_unique_map(); - int i = 0; - for (itr = influenceNodes_.begin(); itr != influenceNodes_.end(); itr++) { - poissonSolver_->greens_function(*itr, G_I); - int j = 0; - for (itr2 = controlNodes_.begin(); itr2 != controlNodes_.end(); itr2++) { - int jnode = nmap(*itr2); - G(i,j++) = G_I(jnode); - } - i++; - } - invG_ = inv(G); - - // construct the prolong-restrict projector N N^T for influence nodes only - - InterscaleManager & interscaleManager(atc_->interscale_manager()); - const SPAR_MAT & N_Ia = (boundary_) ? - (interscaleManager.per_atom_sparse_matrix("InterpolantGhost"))->quantity(): - (interscaleManager.per_atom_sparse_matrix("Interpolant"))->quantity(); - NT_.reset(nInfluenceAtoms_,nInfluenceNodes_); - DENS_MAT NNT(nInfluenceNodes_,nInfluenceNodes_); - int k = 0; - for (itr3 = influenceAtoms_.begin(); itr3 != influenceAtoms_.end(); itr3++) { - int katom = *itr3; - int i = 0; - for (itr = influenceNodes_.begin(); itr != influenceNodes_.end(); itr++) { - int Inode = *itr; - int j = 0; - NT_(k,i) = N_Ia(katom,Inode); - for (itr2 = influenceNodes_.begin(); itr2 != influenceNodes_.end(); itr2++) { - int Jnode = *itr2; - NNT(i,j++) += N_Ia(katom,Inode)*N_Ia(katom,Jnode); - } - i++; - } - k++; - } - // swap contributions across processors - DENS_MAT localNNT = NNT; - int count = NNT.nRows()*NNT.nCols(); - lammpsInterface_->allsum(localNNT.ptr(),NNT.ptr(),count); - invNNT_ = inv(NNT); - - // total influence matrix - if (nInfluenceAtoms_ > 0) { NTinvNNTinvG_ = NT_*invNNT_*invG_; } - - } - - //-------------------------------------------------------- - // change potential/charge pre-force calculation - //-------------------------------------------------------- - void ChargeRegulatorMethodFeedback::apply_pre_force(double /* dt */) - { - - sum_ = 0; - if (nInfluenceAtoms_ == 0) return; // nothing to do - apply_feedback_charges(); - } - //-------------------------------------------------------- - // apply feedback charges to atoms - //-------------------------------------------------------- - void ChargeRegulatorMethodFeedback::apply_feedback_charges() - { - double * q = lammpsInterface_->atom_charge(); - // calculate error in potential on the control nodes - - const DENS_MAT & phiField = (atc_->field(ELECTRIC_POTENTIAL)).quantity(); - DENS_MAT dphi(nControlNodes_,1); - int i = 0; - set::const_iterator itr; - for (itr = controlNodes_.begin(); itr != controlNodes_.end(); itr++) { - dphi(i++,0) = targetPhi_ - phiField(*itr,0); - } - - // construct the atomic charges consistent with the correction - DENS_MAT dq = NTinvNNTinvG_*dphi; - i = 0; - for (itr = influenceAtomsIds_.begin(); itr != influenceAtomsIds_.end(); itr++) { - sum_(0) += dq(i,0); - q[*itr] += dq(i++,0); - } - - (interscaleManager_->fundamental_atom_quantity(LammpsInterface::ATOM_CHARGE))->force_reset(); - (interscaleManager_->fundamental_atom_quantity(LammpsInterface::ATOM_CHARGE, GHOST))->force_reset(); - } - - //======================================================== - // Class ChargeRegulatorMethodImageCharge - //======================================================== - //-------------------------------------------------------- - // Constructor - //-------------------------------------------------------- - ChargeRegulatorMethodImageCharge::ChargeRegulatorMethodImageCharge - (ChargeRegulator *chargeRegulator, - ChargeRegulator::ChargeRegulatorParameters & p) - : ChargeRegulatorMethod (chargeRegulator, p), - imageNodes_(nodes_) - { - } - //-------------------------------------------------------- - // Initialize - //-------------------------------------------------------- - void ChargeRegulatorMethodImageCharge::initialize() - { - ChargeRegulatorMethod::initialize(); - if (surfaceType_ != ChargeRegulator::DIELECTRIC) throw ATC_Error("currently image charge can only mimic a dielectric"); - double eps1 = permittivity_;// dielectric - double eps2 = lammpsInterface_->dielectric();// ambient - permittivityRatio_ = (eps2-eps1)/(eps2+eps1); -#ifdef ATC_VERBOSE - stringstream ss; ss << "permittivity ratio: " << permittivityRatio_; - lammpsInterface_->print_msg_once(ss.str()); -#endif - set_greens_functions(); - -/////////////////////////////////////////////////////////////// -/////////////////////////////////////////////////////////////// - initialized_ = true; - } - - //-------------------------------------------------------- - // change potential/charge post-force calculation - //-------------------------------------------------------- - void ChargeRegulatorMethodImageCharge::apply_post_force(double /* dt */) - { - sum_ = 0; - apply_local_forces(); - - //correct_forces(); - } - - //-------------------------------------------------------- - // apply local coulomb forces - // -- due to image charges - //-------------------------------------------------------- - void ChargeRegulatorMethodImageCharge::apply_local_forces() - { - - int inum = lammpsInterface_->neighbor_list_inum(); - int * ilist = lammpsInterface_->neighbor_list_ilist(); - int * numneigh = lammpsInterface_->neighbor_list_numneigh(); - int ** firstneigh = lammpsInterface_->neighbor_list_firstneigh(); - - const int *mask = lammpsInterface_->atom_mask(); -///.............................................. - double ** x = lammpsInterface_->xatom(); - double ** f = lammpsInterface_->fatom(); - double * q = lammpsInterface_->atom_charge(); - - // loop over neighbor list - for (int ii = 0; ii < inum; ii++) { - int i = ilist[ii]; - double qi = q[i]; - if ((mask[i] & atomGroupBit_) && qi != 0.) { - double* fi = f[i]; - DENS_VEC xi(x[i],nsd_); - // distance to surface - double dn = reflect(xi); - // all ions near the interface/wall - // (a) self image - if (dn < rC_) { // close enough to wall to have explicit image charges - double factor_coul = 1; - double dx = 2.*dn; // distance to image charge - double fn = factor_coul*qi*qi*permittivityRatio_/dx; - fi[0] += fn*normal_[0]; - fi[1] += fn*normal_[1]; - fi[2] += fn*normal_[2]; - sum_ += fn*normal_; - // (b) neighbor images - int * jlist = firstneigh[i]; - int jnum = numneigh[i]; - for (int jj = 0; jj < jnum; jj++) { - int j = jlist[jj]; - // this changes j - double factor_coul = lammpsInterface_->coulomb_factor(j); - double qj = q[j]; - if (qj != 0.) { // all charged neighbors - DENS_VEC xj(x[j],nsd_); - dn = reflect(xj); - DENS_VEC dx = xi-xj; - double r2 = dx.norm_sq(); - // neighbor image j' inside cutoff from i - if (r2 < rCsq_) { - double fm = factor_coul*qi*qj*permittivityRatio_/r2; - fi[0] += fm*dx(0); - fi[1] += fm*dx(1); - fi[2] += fm*dx(2); - sum_ += fm*dx; - } - } - } - } // end i < rC if - } - } - // update managed data - (interscaleManager_->fundamental_atom_quantity(LammpsInterface::ATOM_FORCE))->force_reset(); - } - - //-------------------------------------------------------- - // correct charge densities - // - to reflect image charges - //-------------------------------------------------------- - void ChargeRegulatorMethodImageCharge::correct_charge_densities() - { - } - - - //-------------------------------------------------------- - // correct_forces - // - due to image charge density used in short-range solution - //-------------------------------------------------------- - void ChargeRegulatorMethodImageCharge::correct_forces() - { - } - - - //======================================================== - // Class ChargeRegulatorMethodEffectiveCharge - //======================================================== - //-------------------------------------------------------- - // Constructor - //-------------------------------------------------------- - - ChargeRegulatorMethodEffectiveCharge::ChargeRegulatorMethodEffectiveCharge( - ChargeRegulator *chargeRegulator, - ChargeRegulator::ChargeRegulatorParameters & p) - : ChargeRegulatorMethod (chargeRegulator, p), - chargeDensity_(p.value), - useSlab_(false) - { - } - //-------------------------------------------------------- - // add_charged_surface - //-------------------------------------------------------- - void ChargeRegulatorMethodEffectiveCharge::initialize( ) - { - ChargeRegulatorMethod::initialize(); - boundary_ = atc_->is_ghost_group(atomGroupBit_); - // set face sources to all point at unit function for use in integration - SURFACE_SOURCE faceSources; - map > & fs(faceSources[ELECTRIC_POTENTIAL]); - XT_Function * f = XT_Function_Mgr::instance()->constant_function(1.); - set< PAIR >::const_iterator fsItr; - for (fsItr = surface_.begin(); fsItr != surface_.end(); fsItr++) { - Array < XT_Function * > & dof = fs[*fsItr]; - dof.reset(1); - dof(0) = f; - } - - // computed integrals of nodal shape functions on face - FIELDS nodalFaceWeights; - Array fieldMask(NUM_FIELDS); fieldMask(ELECTRIC_POTENTIAL) = true; - (atc_->fe_engine())->compute_fluxes(fieldMask,0.,faceSources,nodalFaceWeights); - const DENS_MAT & w = (nodalFaceWeights[ELECTRIC_POTENTIAL].quantity()); - - // Get coordinates of each node in face set - for (set::const_iterator n =nodes_.begin(); n != nodes_.end(); n++) { - DENS_VEC x = atc_->fe_engine()->fe_mesh()->nodal_coordinates(*n); - // compute effective charge at each node I - // multiply charge density by integral of N_I over face - double v = w(*n,0)*chargeDensity_; - pair p(x,v); - nodeXFMap_[*n] = p; - } - - // set up data structure holding charged faceset information - FIELDS sources; - double k = lammpsInterface_->coulomb_constant(); - string fname = "radial_power"; - double xtArgs[8]; - xtArgs[0] = 0; xtArgs[1] = 0; xtArgs[2] = 0; - xtArgs[3] = 1; xtArgs[4] = 1; xtArgs[5] = 1; - xtArgs[6] = k*chargeDensity_; - xtArgs[7] = -1.; - const DENS_MAT & s(sources[ELECTRIC_POTENTIAL].quantity()); - NODE_TO_XF_MAP::iterator XFitr; - for (XFitr = nodeXFMap_.begin(); XFitr != nodeXFMap_.end(); XFitr++) { - // evaluate voltage at each node I - // set up X_T function for integration: k*chargeDensity_/||x_I - x_s|| - // integral is approximated in two parts: - // 1) near part with all faces within r < rcrit evaluated as 2 * pi * rcrit * k sigma A/A0, A is area of this region and A0 = pi * rcrit^2, so 2 k sigma A / rcrit - // 2) far part evaluated using Gaussian quadrature on faceset - DENS_VEC x((XFitr->second).first); - xtArgs[0] = x(0); xtArgs[1] = x(1); xtArgs[2] = x(2); - f = XT_Function_Mgr::instance()->function(fname,8,xtArgs); - for (fsItr = surface_.begin(); fsItr != surface_.end(); fsItr++) { - fs[*fsItr] = f; - } - - // perform integration to get quantities at nodes on facesets - // V_J' = int_S N_J k*sigma/|x_I - x_s| dS - (atc_->fe_engine())->compute_fluxes(fieldMask,0.,faceSources,sources); - - // sum over all nodes in faceset to get total potential: - // V_I = sum_J VJ' - int node = XFitr->first; - nodalChargePotential_[node] = s(node,0); - double totalPotential = 0.; - for (set::const_iterator n =nodes_.begin(); n != nodes_.end(); n++) { - totalPotential += s(*n,0); } - - // assign an XT function per each node and - // then call the prescribed data manager and fix each node individually. - f = XT_Function_Mgr::instance()->constant_function(totalPotential); - (atc_->prescribed_data_manager())->fix_field(node,ELECTRIC_POTENTIAL,0,f); - } - initialized_ = true; - } - - //-------------------------------------------------------- - // add effective forces post LAMMPS force call - //-------------------------------------------------------- - void ChargeRegulatorMethodEffectiveCharge::apply_post_force(double /* dt */) - { - apply_local_forces(); - } - - //-------------------------------------------------------- - // apply_charged_surfaces - //-------------------------------------------------------- - void ChargeRegulatorMethodEffectiveCharge::apply_local_forces() - { - double * q = lammpsInterface_->atom_charge(); - _atomElectricalForce_.resize(nlocal(),nsd_); - - double penalty = poissonSolver_->penalty_coefficient(); - if (penalty <= 0.0) throw ATC_Error("ExtrinsicModelElectrostatic::apply_charged_surfaces expecting non zero penalty"); - - double dx[3]; - const DENS_MAT & xa((interscaleManager_->per_atom_quantity("AtomicCoarseGrainingPositions"))->quantity()); - -// WORKSPACE - most are static - SparseVector dv(nNodes_); - vector > derivativeVectors; - derivativeVectors.reserve(nsd_); - const SPAR_MAT_VEC & shapeFunctionDerivatives((interscaleManager_->vector_sparse_matrix("InterpolateGradient"))->quantity()); - - DenseVector nodeIndices; - DENS_VEC nodeValues; - - NODE_TO_XF_MAP::const_iterator inode; - for (inode = nodeXFMap_.begin(); inode != nodeXFMap_.end(); inode++) { - - int node = inode->first; - DENS_VEC xI = (inode->second).first; - double qI = (inode->second).second; - double phiI = nodalChargePotential_[node]; - for (int i = 0; i < nlocal(); i++) { - int atom = (atc_->internal_to_atom_map())(i); - double qa = q[atom]; - if (qa != 0) { - double dxSq = 0.; - for (int j = 0; j < nsd_; j++) { - dx[j] = xa(i,j) - xI(j); - dxSq += dx[j]*dx[j]; - } - if (dxSq < rCsq_) { - // first apply pairwise coulombic interaction - if (!useSlab_) { - double coulForce = qqrd2e_*qI*qa/(dxSq*sqrtf(dxSq)); - for (int j = 0; j < nsd_; j++) { - _atomElectricalForce_(i,j) += dx[j]*coulForce; } - } - - // second correct for FE potential induced by BCs - // determine shape function derivatives at atomic location - // and construct sparse vectors to store derivative data - - - for (int j = 0; j < nsd_; j++) { - shapeFunctionDerivatives[j]->row(i,nodeValues,nodeIndices); - derivativeVectors.push_back(dv); - for (int k = 0; k < nodeIndices.size(); k++) { - derivativeVectors[j](nodeIndices(k)) = nodeValues(k); } - } - - // compute greens function from charge quadrature - - SparseVector shortFePotential(nNodes_); - shortFePotential.add_scaled(greensFunctions_[node],penalty*phiI); - - // compute electric field induced by charge - DENS_VEC efield(nsd_); - for (int j = 0; j < nsd_; j++) { - efield(j) = -.1*dot(derivativeVectors[j],shortFePotential); } - - // apply correction in atomic forces - double c = qV2e_*qa; - for (int j = 0; j < nsd_; j++) { - if ((!useSlab_) || (j==nsd_)) { - _atomElectricalForce_(i,j) -= c*efield(j); - } - } - } - } - } - } - - } - -}; // end namespace diff --git a/lib/atc/ChargeRegulator.h b/lib/atc/ChargeRegulator.h deleted file mode 100644 index d076f5a3157..00000000000 --- a/lib/atc/ChargeRegulator.h +++ /dev/null @@ -1,282 +0,0 @@ -#ifndef CHARGE_REGULATOR_H -#define CHARGE_REGULATOR_H - -#include "AtomicRegulator.h" -#include "PoissonSolver.h" -#include -#include -#include -#include - -namespace ATC { - - /** - * @class ChargeRegulator - * @brief Manager class for atom-continuum control of charge and potential - */ - - class ChargeRegulatorMethod; - class ChargeRegulator : public AtomicRegulator { - - public: - - /** charge regulator types */ - enum ChargeRegulatorType { - NONE=0, - FEEDBACK, - IMAGE_CHARGE, - EFFECTIVE_CHARGE - }; - enum ChargedSurfaceType { - INSULATOR=0, - DIELECTRIC, - CONDUCTOR - }; - - /** parser data */ - struct ChargeRegulatorParameters { - ChargeRegulatorParameters(): - method(NONE), - value(0), - groupBit(0), - depth(0), - permittivity(0), - surfaceType(INSULATOR) { }; - ChargeRegulatorType method; - double value; - int groupBit; - std::string groupTag; - double depth; - double permittivity; - ChargedSurfaceType surfaceType; - FSET faceset; - }; - - /** constructor */ - ChargeRegulator(ATC_Coupling *atc); - - /** destructor */ - ~ChargeRegulator(); - - /** parser/modifier */ - virtual bool modify(int narg, char **arg); - virtual void construct_methods(); - virtual void initialize(); - virtual void apply_pre_force(double dt); - virtual void apply_post_force(double dt); - virtual void output(OUTPUT_LIST & outputData) const; - virtual double compute_vector(int /* n */) const {return 0;} // TODO - - void assign_poisson_solver(PoissonSolver * solver) { poissonSolver_ = solver;} - PoissonSolver * poisson_solver(void) { return poissonSolver_;} - - protected: - - /** poisson solver */ - PoissonSolver * poissonSolver_; - - - /** registry charge regulators */ - std::map regulators_; - std::map parameters_; - - private: - ChargeRegulator(); // DO NOT define this - }; - - /** - * @class ChargeRegulatorMethod - * @brief Base class for implementation of ChargeRegulator algorithms - */ - - class ChargeRegulatorMethod : public RegulatorShapeFunction { - - public: - ChargeRegulatorMethod(ChargeRegulator *chargeRegulator, - ChargeRegulator::ChargeRegulatorParameters & parameters); - ~ChargeRegulatorMethod(){}; - virtual void initialize(void); - void set_greens_functions(); - virtual void apply_pre_force(double /* dt */){}; - virtual void apply_post_force(double /* dt */){}; - virtual void set_weights() {}; - const DENS_VEC & total_influence() const { return sum_;} - virtual void output(OUTPUT_LIST & outputData); - - protected: - int nlocal(); - /** pointer to charge regulator object for data */ - ChargeRegulator * chargeRegulator_; - /** interscale manager */ - class InterscaleManager * interscaleManager_; - /** direct interface to lammps */ - class LammpsInterface * lammpsInterface_; - /** poisson solver */ - PoissonSolver * poissonSolver_; - /** (subset) of Green's functions */ - std::vector > greensFunctions_; - /** cutoff radius */ - double rC_,rCsq_; - /** conversion constants */ - double qV2e_, qqrd2e_; - /** member data */ - XT_Function * targetValue_; - double targetPhi_; - // controlling - FSET surface_; - NSET nodes_; - int atomGroupBit_; - bool boundary_; // atoms on boundary - DENS_VEC point_; - DENS_VEC normal_; - double depth_; - ChargeRegulator::ChargedSurfaceType surfaceType_; - double permittivity_; - bool initialized_; - DENS_VEC sum_; - /** workspace */ - mutable DENS_MAT _atomElectricalForce_; - private: - ChargeRegulatorMethod(); // DO NOT define this - }; - - /** - * @class ChargeRegulatorMethodFeedback - * @brief ChargeRegulator with feedback and ad hoc positions - * can be used for conductor (1 charged sheet) or insulator (2 sheets) - */ - - class ChargeRegulatorMethodFeedback : public ChargeRegulatorMethod { - - public: - - /** constructor */ - ChargeRegulatorMethodFeedback(ChargeRegulator *chargeRegulator, - ChargeRegulator::ChargeRegulatorParameters & parameters); - - /** destructor */ - ~ChargeRegulatorMethodFeedback(){}; - - /** instantiate all needed data */ - virtual void construct_transfers(); - - /** initialize */ - virtual void initialize(void); - - /** set influence nodes and atoms */ - void set_influence(); - - void set_influence_matrix(void); - - /** post first verlet step */ - virtual void apply_pre_force(double dt); - - void apply_feedback_charges(); - - protected: - - int nControlNodes_; - NSET & controlNodes_; - // measurement/controlled - int influenceGroupBit_; - int nInfluenceAtoms_; - NSET influenceAtoms_, influenceAtomsIds_; - int nInfluenceNodes_; - NSET influenceNodes_; - - - DENS_MAT invG_; - DENS_MAT invNNT_; - DENS_MAT NT_; - DENS_MAT NTinvNNTinvG_; - - private: - ChargeRegulatorMethodFeedback(); // DO NOT define this - }; - - /** - * @class ChargeRegulatorMethodImageCharge - * @brief ChargeRegulator with image charges - */ - - class ChargeRegulatorMethodImageCharge : public ChargeRegulatorMethod { - - public: - - /** constructor */ - ChargeRegulatorMethodImageCharge(ChargeRegulator *chargeRegulator, - ChargeRegulator::ChargeRegulatorParameters & parameters); - - /** destructor */ - ~ChargeRegulatorMethodImageCharge(){}; - - /** initialize */ - virtual void initialize(void); - - /** post first verlet step */ - virtual void apply_post_force(double dt); - - protected: - double reflect(DENS_VEC & x) const { - double dn = (x-point_).dot(normal_); - x -= 2*dn*normal_; - return dn; - } - // internal functions - void apply_local_forces(); - void correct_charge_densities(); - void correct_forces(); - - double layerDepth_; - double permittivityRatio_; - NSET & imageNodes_; - DENS_MAT imageTransferOp_; - - private: - ChargeRegulatorMethodImageCharge(); // DO NOT define this - }; - - /** - * @class ChargeRegulatorMethodEffectiveCharge - * @brief ChargeRegulator with effective charges at FE quadrature pts - */ - - class ChargeRegulatorMethodEffectiveCharge : public ChargeRegulatorMethod { - - typedef std::map > NODE_TO_XF_MAP; - - public: - - /** constructor */ - ChargeRegulatorMethodEffectiveCharge(ChargeRegulator *chargeRegulator, - ChargeRegulator::ChargeRegulatorParameters & parameters); - - /** destructor */ - ~ChargeRegulatorMethodEffectiveCharge(){}; - - /** initialize */ - virtual void initialize(void); - - /** post first verlet step */ - virtual void apply_post_force(double dt); - - protected: - // internal functions - void apply_local_forces(); - - // member data - double chargeDensity_; - std::map nodalChargePotential_; - - NODE_TO_XF_MAP nodeXFMap_; - - bool useSlab_; - - - private: - ChargeRegulatorMethodEffectiveCharge(); // DO NOT define this - }; - -}; - -#endif diff --git a/lib/atc/CloneVector.h b/lib/atc/CloneVector.h deleted file mode 100644 index 0b80b57628c..00000000000 --- a/lib/atc/CloneVector.h +++ /dev/null @@ -1,253 +0,0 @@ -#ifndef CLONEVECTOR_H -#define CLONEVECTOR_H - -#include "Vector.h" -#include - -namespace ATC_matrix { - - /** - * @class CloneVector - * @brief Class for creating objects that wrap matrix data for manipulation through vector operations - */ - -template -class CloneVector : public Vector -{ -public: - CloneVector(); // do not implement - CloneVector(const Vector &c); - CloneVector(const Matrix &c, int dim, INDEX idx=0); - CloneVector(const DiagonalMatrix &c, INDEX idx=0); - - // overloaded virtual functions - T& operator[](INDEX i); - T operator[](INDEX i) const; - T operator()(INDEX i, INDEX j=0) const; - T& operator()(INDEX i, INDEX j=0); - INDEX nRows() const; - - CloneVector& operator=(const T &v); - CloneVector& operator=(const CloneVector &C); - CloneVector& operator=(const Matrix &C); - - virtual bool memory_contiguous() const; - T* ptr() const; - void resize(INDEX nRows, INDEX nCols=0, bool copy=false); - void reset(INDEX nRows, INDEX nCols=0, bool zero=true); - void copy(const T * ptr, INDEX nRows, INDEX nCols=0); - -private: - void _resize(INDEX nRows, INDEX nCols, bool copy, bool zero); - - Vector * const _baseV; // ptr to a base vector - Matrix * const _baseM; // ptr to a base matrix - int _clone_type; // what to clone (see enum CLONE_TYPE) - INDEX _idx; // index of matrix dimension to clone -}; -/////////////////////////////////////////////////////////////////////////////// -// Template definitions /////////////////////////////////////////////////////// -//----------------------------------------------------------------------------- -// Construct from another vector -//----------------------------------------------------------------------------- -template -CloneVector::CloneVector(const Vector &c) - : Vector(), _baseV(const_cast*>(&c)), _baseM(nullptr) -{} -//----------------------------------------------------------------------------- -// Construct from a matrix, the const_cast isn't pretty -/* CloneVector(const Matrix &c, int dim, INDEX idx) -/ attaches to a slice of a matrix -/ Arguments: c = pointer to the matrix -/ dim = type of slice CLONE_ROW, CLONE_COL, CLONE_DIAG -/ idx = index of row or column (no effect on diag currently) -*/ -//----------------------------------------------------------------------------- -template -CloneVector::CloneVector(const Matrix &c, int dim, INDEX idx) - : Vector(), _baseV(nullptr), _baseM(const_cast*>(&c)) - , _clone_type(dim), _idx(idx) -{} -//----------------------------------------------------------------------------- -// Construct from a DiagonalMatrix -//----------------------------------------------------------------------------- -template -CloneVector::CloneVector(const DiagonalMatrix &c, INDEX /* idx */) - : Vector(), _baseV(nullptr), _baseM(const_cast*>(&c)) - , _clone_type(CLONE_DIAG), _idx(0) -{} -//----------------------------------------------------------------------------- -// value (const) indexing operator -//----------------------------------------------------------------------------- -template - T CloneVector::operator()(INDEX i, INDEX /* j */) const -{ - return (*this)[i]; -} -//----------------------------------------------------------------------------- -// reference index operator -//----------------------------------------------------------------------------- -template -T& CloneVector::operator()(INDEX i, INDEX /* j */) -{ - return (*this)[i]; -} -//----------------------------------------------------------------------------- -// Indexes the cloned vector either from another vector or a matrix -//----------------------------------------------------------------------------- -template -T CloneVector::operator[](INDEX i) const -{ - if (_baseV) return (*_baseV)(i); - if (_clone_type == CLONE_ROW) return (*_baseM)(_idx, i); - else if (_clone_type == CLONE_COL) return (*_baseM)(i,_idx); - else if (_clone_type == CLONE_DIAG) return (*_baseM)(i,i); - return 0; -} -//----------------------------------------------------------------------------- -// Indexes the cloned vector either from another vector or a matrix -//----------------------------------------------------------------------------- -template -T& CloneVector::operator[](INDEX i) -{ - if (_baseV) return (*_baseV)(i); - if (_clone_type == CLONE_ROW) return (*_baseM)(_idx, i); - if (_clone_type == CLONE_COL) return (*_baseM)(i,_idx); - if (_clone_type == CLONE_DIAG) return (*_baseM)(i,i); - return (*_baseV)(i); -} -//----------------------------------------------------------------------------- -// Returns the size of the base vector or of the row/col of the base matrix -//----------------------------------------------------------------------------- -template -INDEX CloneVector::nRows() const -{ - if (_baseV) return _baseV->size(); - if (_clone_type == CLONE_ROW) return _baseM->nCols(); - if (_clone_type == CLONE_COL) return _baseM->nRows(); - if (_clone_type == CLONE_DIAG) return std::min(_baseM->nRows(), _baseM->nCols()); - return 0; -} -//----------------------------------------------------------------------------- -// assigns all elements to a constant -//----------------------------------------------------------------------------- -template -CloneVector& CloneVector::operator=(const T &v) -{ - this->set_all_elements_to(v); - return *this; -} -//----------------------------------------------------------------------------- -// assigns all elements to the corresponding elements in C -//----------------------------------------------------------------------------- -template -CloneVector& CloneVector::operator=(const CloneVector &C) -{ - GCK(*this, C, this->size()!=C.size(), "Error in CloneVector:operator="); - int sz = this->size(); - for (INDEX i = 0; i < sz; i++) (*this)[i] = C[i]; - return *this; -} -//----------------------------------------------------------------------------- -// assigns all elements to the corresponding elements in C -//----------------------------------------------------------------------------- -template -CloneVector& CloneVector::operator=(const Matrix &C) -{ - GCK(*this, C, this->size()!=C.size(), "Error in CloneVector:operator="); - int sz = this->size(); - for (INDEX i = 0; i < sz; i++) (*this)[i] = C[i]; - return *this; -} -//----------------------------------------------------------------------------- -// returns true only if its guaranteed memory is contiguous -//----------------------------------------------------------------------------- -template -bool CloneVector::memory_contiguous() const -{ - // drill down through clone of clones - if (_baseV) return _baseV->memory_contiguous(); - // could be okay if DiagonalMatrix, but can't guarantee this - if (_clone_type == CLONE_DIAG) return false; -#ifdef ROW_STORAGE - return _clone_type == CLONE_ROW; -#else - return _clone_type == CLONE_COL; -#endif -} -//----------------------------------------------------------------------------- -// Returns a pointer to the data unless the data is a column of a matrix -//----------------------------------------------------------------------------- -template -T* CloneVector::ptr() const -{ - if (_baseV) return _baseV->ptr(); -#ifdef ROW_STORAGE - if (_clone_type == CLONE_ROW) return _baseM->ptr() + this->size()*_idx; - if (_clone_type == CLONE_COL) return _baseM->ptr() + this->size(); - if (_clone_type == CLONE_DIAG) return _baseM->ptr(); -#else - if (_clone_type == CLONE_COL) return _baseM->ptr() + this->size()*_idx; - if (_clone_type == CLONE_ROW) return _baseM->ptr() + this->size(); - if (_clone_type == CLONE_DIAG) return _baseM->ptr(); -#endif - return 0; -} -//----------------------------------------------------------------------------- -// general resize function, can handle parents that are matrices or vectors -//----------------------------------------------------------------------------- -template -void CloneVector::_resize(INDEX nRows, INDEX nCols, bool copy, bool zero) -{ - if (_baseV) - { - if (copy) _baseV->resize(nRows, nCols, copy); - else _baseV->reset (nRows, nCols, zero); - return; - } - // parent is a matrix, need to decide what the Vector is cloning - switch (_clone_type) - { - case CLONE_ROW: // now the leading dimension is rows - nCols = nCols ? nCols : _baseM->nCols(); - break; - case CLONE_COL: // now the leading dimension is columns - nCols = nCols ? nCols : _baseM->nRows(); - ATC_Utility::swap(nRows, nCols); - break; - case CLONE_DIAG: // lets just hope you knew what you were doing - break; - default: - return; - } - if (zero) _baseM->reset(nRows, nCols, zero); // zero overrides copy - else _baseM->resize(nRows, nCols, copy); -} -//----------------------------------------------------------------------------- -// resizes the matrix and optionally copies what fits -//----------------------------------------------------------------------------- -template -void CloneVector::resize(INDEX nRows, INDEX nCols, bool copy) -{ - _resize(nRows, nCols, copy, false); -} -//----------------------------------------------------------------------------- -// resizes the matrix and optionally zeros it out -//----------------------------------------------------------------------------- -template -void CloneVector::reset(INDEX nRows, INDEX nCols, bool zero) -{ - _resize(nRows, nCols, false, zero); -} -//----------------------------------------------------------------------------- -// resizes the matrix and copies data -//----------------------------------------------------------------------------- -template -void CloneVector::copy(const T * ptr, INDEX nRows, INDEX nCols) -{ - _resize(nRows, nCols, false, false); - memcpy(this->ptr(), ptr, this->size()*sizeof(T)); -} - -} // end namespace -#endif diff --git a/lib/atc/ConcentrationRegulator.cpp b/lib/atc/ConcentrationRegulator.cpp deleted file mode 100644 index 77796176bc4..00000000000 --- a/lib/atc/ConcentrationRegulator.cpp +++ /dev/null @@ -1,635 +0,0 @@ -#include "ConcentrationRegulator.h" -#include "LammpsInterface.h" -#include "ATC_Coupling.h" -#include "ATC_Error.h" - -using ATC_Utility::to_string; -using ATC_Utility::rnd; -using std::map; -using std::string; -using std::pair; -using std::min; -using std::max; - -namespace ATC { - -const double kMinScale_ = 10000.; - - //======================================================== - // Class ConcentrationRegulator - //======================================================== - - //-------------------------------------------------------- - // Constructor - //-------------------------------------------------------- - ConcentrationRegulator::ConcentrationRegulator(ATC_Coupling * atc) : - AtomicRegulator(atc) - { - // do nothing - } - //-------------------------------------------------------- - // Destructor - //-------------------------------------------------------- - ConcentrationRegulator::~ConcentrationRegulator() - { - if (regulators_.size()) { - map::iterator it; - for (it = regulators_.begin(); it != regulators_.end(); ++it) { - delete it->second; - } - regulators_.clear(); - } - if (parameters_.size()) parameters_.clear(); - } - - //-------------------------------------------------------- - // modify: - // parses and adjusts charge regulator state based on - // user input, in the style of LAMMPS user input - //-------------------------------------------------------- - bool ConcentrationRegulator::modify(int /* narg */, char ** /* arg */) - { - bool foundMatch = false; - return foundMatch; - } - - //-------------------------------------------------------- - // construct_methods: - //-------------------------------------------------------- - void ConcentrationRegulator::construct_methods() - { - AtomicRegulator::construct_methods(); - - if (atc_->reset_methods()) { - // eliminate existing methods - delete_method(); - // consruct new ones - map::iterator itr; - for (itr = parameters_.begin(); - itr != parameters_.end(); itr++) { - string tag = itr->first; - if (regulators_.find(tag) != regulators_.end()) delete regulators_[tag]; - ConcentrationRegulatorParameters & p = itr->second; - switch (p.method) { - case NONE: { - regulators_[tag] = new ConcentrationRegulatorMethod(this); - break; - } - case TRANSITION: { - p.type = atc_->tag_to_type(tag); - p.groupbit = LammpsInterface::instance()->type_to_groupbit(p.type); - p.transitionType = atc_->tag_to_type(p.transitionTag); - regulators_[tag] = new ConcentrationRegulatorMethodTransition(this,p); - break; - } - default: - throw ATC_Error("ConcentrationRegulator::initialize unknown concentration regulator type"); - } - } - } - } - //-------------------------------------------------------- - // initialize: - //-------------------------------------------------------- - void ConcentrationRegulator::initialize() - { - - map::iterator itr; - for (itr = regulators_.begin(); - itr != regulators_.end(); itr++) { itr->second->initialize(); } - - atc_->set_boundary_integration_type(boundaryIntegrationType_); - AtomicRegulator::reset_nlocal(); - AtomicRegulator::delete_unused_data(); - needReset_ = false; - } - - //-------------------------------------------------------- - // pre_exchange - //-------------------------------------------------------- - void ConcentrationRegulator::pre_exchange() - { - map::iterator itr; - for (itr = regulators_.begin(); - itr != regulators_.end(); itr++) { itr->second->pre_exchange();} - } - - //-------------------------------------------------------- - // pre_force - //-------------------------------------------------------- - void ConcentrationRegulator::pre_force() - { - map::iterator itr; - for (itr = regulators_.begin(); - itr != regulators_.end(); itr++) { itr->second->pre_force();} - } - - //-------------------------------------------------------- - // finish - //-------------------------------------------------------- - void ConcentrationRegulator::finish() - { - map::iterator itr; - for (itr = regulators_.begin(); - itr != regulators_.end(); itr++) { itr->second->finish();} - } - - //-------------------------------------------------------- - // output - //-------------------------------------------------------- - void ConcentrationRegulator::output(OUTPUT_LIST & outputData) const - { - map::const_iterator itr; - for (itr = regulators_.begin(); - itr != regulators_.end(); itr++) { itr->second->output(outputData);} - } - - //-------------------------------------------------------- - // compute vector - //-------------------------------------------------------- - double ConcentrationRegulator::compute_vector(int n) const - { - int s = regulators_.size(); - if (s == 0) return 0; - int m = n / s; - n = n % s; - int c = 0; - - map::const_iterator itr; - for (itr = regulators_.begin(); - itr != regulators_.end(); itr++) { - if (c++ == n) { return itr->second->compute_vector(m); } - } - return 0.; - - } - //-------------------------------------------------------- - // size vector - //-------------------------------------------------------- - int ConcentrationRegulator::size_vector(int /* i */) const - { - int n = (regulators_.size())*5; - if (n==0) n = 20; - return n; - } - - //======================================================== - // Class ConcentrationRegulatorMethodTransition - //======================================================== - - //-------------------------------------------------------- - // Constructor - // Grab references to ATC and ConcentrationRegulator - //-------------------------------------------------------- - ConcentrationRegulatorMethodTransition::ConcentrationRegulatorMethodTransition - (ConcentrationRegulator *concReg, - ConcentrationRegulator::ConcentrationRegulatorParameters & p) - : ConcentrationRegulatorMethod(concReg), - concentrationRegulator_(concReg), - interscaleManager_(nullptr), - lammpsInterface_(LammpsInterface::instance()), - list_(nullptr), - targetConcentration_(p.value), - targetCount_(0), - elemset_(p.elemset), - p_(nullptr), - randomNumberGenerator_(nullptr), - q0_(0), - controlType_(p.type), - controlIndex_(0), - transitionType_(p.transitionType), - transitionInterval_(p.transitionInterval), - transitionCounter_(0), - nInTransition_(0), - transitionFactor_(0), - controlMask_(p.groupbit), - frequency_(p.frequency), - maxEnergy_(p.maxEnergy), - maxExchanges_(p.maxExchanges), - maxAttempts_(p.maxAttempts), - nexchanges_(0), - initialized_(false), - _rngUniformCounter_(0), - _rngNormalCounter_(0) - { - controlIndex_ = atc_->type_index(controlType_); - LammpsInterface * li = LammpsInterface::instance(); - q0_ = li->type_to_charge(controlType_); - double kB = (li->boltz())/(li->mvv2e()); // E/T*m*v^2/E = m v^2/T - double m = li->atom_mass(controlType_); - sigma_ = sqrt(kB/m); // v / sqrt(T) - randomNumberGenerator_ = li->random_number_generator(); - } - - //-------------------------------------------------------- - // Initialize - //-------------------------------------------------------- - void ConcentrationRegulatorMethodTransition::initialize() - { -#ifdef ATC_VERBOSE - lammpsInterface_->print_msg_once( - "\ncontrol type: "+to_string(controlType_)+ - "\ntransistion type:"+to_string(transitionType_)+ - "\ncontrol mask:"+to_string(controlMask_)+ - "\nfrequency:"+to_string(frequency_)+ - "\nmax exchanges:"+to_string(maxExchanges_)+ - "\nmax attempts:"+to_string(maxAttempts_)+ - "\nmax energy:"+to_string(maxEnergy_) - ); -#endif - interscaleManager_ = &(atc_->interscale_manager()); - - PerAtomQuantity * a2el = atc_->atom_to_element_map(); - list_ = new AtomInElementSet(atc_,a2el,elemset_,controlType_); - - nNodes_ = atc_->num_nodes(); - DENS_MAT conc(nNodes_,1); conc = targetConcentration_; - DENS_VEC integral = atc_->fe_engine()->integrate(conc,elemset_); - targetCount_ = rnd(integral(0)) ; - - volumes_.resize(elemset_.size()); - ESET::const_iterator itr; - int i = 0; - DENS_MAT c(nNodes_,1); c = 1; - V_ = 0.; - for (itr = elemset_.begin(); itr != elemset_.end(); itr++, i++) { - ESET e; e.insert(*itr); - DENS_VEC v = atc_->fe_engine()->integrate(c,e); - volumes_(i) = v(0); - V_ += v(0); - } - volumes_ *= 1./V_; - for (int i = 1; i < volumes_.size(); i++) { - volumes_(i) += volumes_(i-1); - } - - // record original energetic properties - int ntypes = lammpsInterface_->ntypes(); - epsilon0_.reset(ntypes); - p_ = lammpsInterface_->potential(); - lammpsInterface_->epsilons(controlType_,p_,epsilon0_.ptr()); - -#ifdef ATC_VERBOSE - string msg = "type "+to_string(controlType_)+" target count " + to_string(targetCount_); - msg += " volume " + to_string(V_); - msg += " current count " + to_string(count()); - ATC::LammpsInterface::instance()->print_msg_once(msg); - msg = "WARNING: ensure neighboring happens at least every "+to_string(frequency_); - ATC::LammpsInterface::instance()->print_msg_once(msg); -#endif - } - double ConcentrationRegulatorMethodTransition::uniform() const { - _rngUniformCounter_++; - return lammpsInterface_->random_uniform(randomNumberGenerator_); - } - double ConcentrationRegulatorMethodTransition::normal() const { - _rngNormalCounter_++; - return lammpsInterface_->random_normal(randomNumberGenerator_); - } - //-------------------------------------------------------- - // pre exchange - //-------------------------------------------------------- - void ConcentrationRegulatorMethodTransition::pre_exchange() - { - // return if should not be called on this timestep - if ( ! lammpsInterface_->now(frequency_)) return; - nexchanges_ = excess(); - int n = abs(nexchanges_); - bool success = false; - if (nexchanges_ > 0) { success = delete_atoms(n); } - else if (nexchanges_ < 0) { success = insert_atoms(n); } - else return; - if (!success) throw ATC_Error("insertions/deletions did not succeed"); - - if (nexchanges_ !=0) { - nInTransition_ = -nexchanges_; - lammpsInterface_->reset_ghosts(-nexchanges_); - atc_->reset_atoms(); - } - transitionCounter_=0; - transition(); - } - //-------------------------------------------------------- - // pre force - //-------------------------------------------------------- - void ConcentrationRegulatorMethodTransition::pre_force() - { - transition(); - } - //-------------------------------------------------------- - // accept - //-------------------------------------------------------- - bool ConcentrationRegulatorMethodTransition::accept(double energy, double /* T */) const - { -#ifdef ATC_VERBOSE2 - if (energy < maxEnergy_) lammpsInterface_->print_msg(" energy "+to_string(energy)+" "+to_string(rngCounter_)); -#endif - return (energy < maxEnergy_); - } - //-------------------------------------------------------- - // energy - //-------------------------------------------------------- - double ConcentrationRegulatorMethodTransition::energy(int id) const - { - double e = lammpsInterface_->shortrange_energy(id,maxEnergy_); -#ifdef ATC_VERBOSE -{ - int * tag = lammpsInterface_->atom_tag(); - lammpsInterface_->print_msg(to_string(controlType_)+" deletion energy "+to_string(e)+" id "+to_string(tag[id])+" "+to_string(_rngUniformCounter_)+":"+to_string(_rngNormalCounter_)); -} -#endif - return e; - } - double ConcentrationRegulatorMethodTransition::energy(double * x) const - { - double e = lammpsInterface_->shortrange_energy(x,controlType_,maxEnergy_); -#ifdef ATC_VERBOSE -{ - lammpsInterface_->print_msg(to_string(controlType_)+" insertion energy "+to_string(e)+" x "+to_string(x[0])+","+to_string(x[1])+","+to_string(x[2])+" "+to_string(_rngUniformCounter_)+":"+to_string(_rngNormalCounter_)); -} -#endif - return e; - } - //-------------------------------------------------------- - // excess - //-------------------------------------------------------- - int ConcentrationRegulatorMethodTransition::excess() const - { - int nexcess = count()-targetCount_; - nexcess = max(min(nexcess,maxExchanges_),-maxExchanges_); - return nexcess; - } - //-------------------------------------------------------- - // count - //-------------------------------------------------------- - int ConcentrationRegulatorMethodTransition::count() const - { - // integrate concentration over region - const DENS_MAT & c = (atc_->field(SPECIES_CONCENTRATION)).quantity(); - DENS_VEC integral = atc_->fe_engine()->integrate(c,elemset_); - return rnd(integral(controlIndex_)) ; - } - //-------------------------------------------------------- - // delete atoms - //-------------------------------------------------------- - bool ConcentrationRegulatorMethodTransition::delete_atoms(int n) - { - ID_PAIR idPair; - - deletionIds_.clear(); - int deletions = 0; - int attempts = 0; - while(deletions < n && attempts < maxAttempts_){ - if(accept(deletion_id(idPair))) { - deletionIds_.push_back(idPair); - deletions += 1; - } - deletions = lammpsInterface_->int_allmax(deletions); - attempts++; - } - ID_LIST::iterator itr; - for (itr = deletionIds_.begin(); itr != deletionIds_.end(); itr++) { - lammpsInterface_->delete_atom(itr->second); - } -#ifdef ATC_VERBOSE - string c = to_string(controlType_); - lammpsInterface_->all_print(attempts, c+"-attempts "); - lammpsInterface_->all_print(deletions,c+" deletions "); - lammpsInterface_->all_print(_rngUniformCounter_,c+" RNG-uniform "); - lammpsInterface_->all_print(_rngNormalCounter_,c+" RNG-normal "); -// lammpsInterface_->all_print(uniform()," RANDOM "); -#endif - return (n == deletions); // success - } - //-------------------------------------------------------- - // pick id - //-------------------------------------------------------- - double ConcentrationRegulatorMethodTransition::deletion_id(ID_PAIR & id) const - { - if (atc_->parallel_consistency()) return deletion_id_consistent(id); - else return deletion_id_free(id); - } - double ConcentrationRegulatorMethodTransition::deletion_id_consistent(ID_PAIR & id) const - { - id.first = -1; - id.second = -1; - int ntotal = lammpsInterface_->natoms(); - double r = uniform(); - r *= ntotal; - const ID_LIST & list = list_->quantity(); - ID_LIST::const_iterator itr; - int i=0, idx = -1; - double min = ntotal; - int * tag = lammpsInterface_->atom_tag(); - for (itr = list.begin(); itr != list.end(); itr++) { - int atag = tag[itr->second]; - double d = fabs(atag-r); - if (d < min) { - min = d; - idx = i; - } - i++; - } - int imin = kMinScale_*min; - if(imin == lammpsInterface_->int_allmin(imin)) { - if (idx < 0) throw ATC_Error("deletion_id failed to find a suitable atom"); - id = list_->item(idx); - // avoid repeats - ID_LIST & l = list_->set_quantity(); - l.erase(l.begin()+idx); - return energy(id.second); - } - else { - return maxEnergy_; - } - } - double ConcentrationRegulatorMethodTransition::deletion_id_free(ID_PAIR & id) const - { - id.first = -1; - id.second = -1; - int n = list_->size(); - double nrank = lammpsInterface_->int_scansum(n); - int ntotal = lammpsInterface_->int_allsum(n); - if (ntotal == 0) throw ATC_Error("control type "+to_string(controlType_)+" is depleted"); - double r = uniform(); - r *= ntotal; - if ( (r >= nrank-n) && (r < nrank)) { // pick processor - - r = uniform(); - int idx = rnd(r*(n-1)); - id = list_->item(idx); - // avoid repeats - ID_LIST & l = list_->set_quantity(); - l.erase(l.begin()+idx); - return energy(id.second); - } - else { - return maxEnergy_; - } - } - //-------------------------------------------------------- - // insert atoms - //-------------------------------------------------------- - bool ConcentrationRegulatorMethodTransition::insert_atoms(int n) - { - - insertionIds_.clear(); - DENS_VEC x(3); x = 0; - DENS_VEC v(3); v = 0; - const DENS_MAN & T = atc_->field(TEMPERATURE); - int additions = 0; - int attempts = 0; - while(additions < n && attempts < maxAttempts_){ - if(accept(insertion_location(x))) { - DENS_VEC Tv = atc_->fe_engine()->interpolate_field(x,T); -Tv(0) = 300.; - pick_velocity(v,Tv(0)); // 3 normal - int nlocal = lammpsInterface_->insert_atom(transitionType_,controlMask_,x.ptr(),v.ptr()); // no charge - insertionIds_.push_back(pair(-1,nlocal)); // atc id unknown - additions += 1; -#ifdef ATC_VERBOSE2 - lammpsInterface_->print_msg(">>> insert x:"+to_string(x(0))+" "+to_string(x(1))+" "+to_string(x(2))+" v:"+to_string(v(0))+" "+to_string(v(1))+" "+to_string(v(2))+" "+to_string(rngCounter_)); -#endif - } - attempts++; - //lammpsInterface_->barrier(); - additions = lammpsInterface_->int_allmax(additions); -#ifdef ATC_VERBOSE -{ - string c = to_string(controlType_); - lammpsInterface_->all_print(_rngUniformCounter_,c+" rng-uniform "); - lammpsInterface_->all_print(_rngNormalCounter_,c+" rng-normal "); -// lammpsInterface_->all_print(uniform()," random "); -} -#endif - if (atc_->parallel_consistency()) { sync_random_number_generators(); } -#ifdef ATC_VERBOSE2 - lammpsInterface_->print_msg("attempts: "+to_string(attempts)+" additions "+to_string(additions)+" : "+to_string(rngCounter_)); -#endif -#ifdef ATC_VERBOSE -{ - string c = to_string(controlType_); - lammpsInterface_->all_print(attempts, c+"+attempts "); - lammpsInterface_->all_print(additions,c+" additions "); - lammpsInterface_->all_print(_rngUniformCounter_,c+" RNG-uniform "); - lammpsInterface_->all_print(_rngNormalCounter_,c+" RNG-normal "); -// lammpsInterface_->all_print(uniform()," RANDOM "); -} -#endif - } - return (n == additions); // success - } - //-------------------------------------------------------- - // sync random number generators - //-------------------------------------------------------- - void ConcentrationRegulatorMethodTransition::sync_random_number_generators() const - { - // normal - int n = lammpsInterface_->int_allmax(_rngNormalCounter_); - int dn = n - _rngNormalCounter_; - lammpsInterface_->advance_random_normal(randomNumberGenerator_,dn); - _rngNormalCounter_ = n; - // uniform - int u = lammpsInterface_->int_allmax(_rngUniformCounter_); - int du = u - _rngUniformCounter_; - lammpsInterface_->advance_random_uniform(randomNumberGenerator_,du); - _rngUniformCounter_ = u; - } - //-------------------------------------------------------- - // pick location - //-------------------------------------------------------- - double ConcentrationRegulatorMethodTransition::insertion_location(DENS_VEC & x) const - { - // pick random element - int elem = pick_element(); // 1 uniform - // pick random local coordinate - DENS_VEC xi(3); - pick_coordinates(elem,xi,x); // 3 uniform -// if (! lammpsInterface_->in_box(x.ptr())) { throw ATC_Error("new atom is not in box");} - if (lammpsInterface_->in_my_processor_box(x.ptr())) { -#ifdef ATC_VERBOSE2 - lammpsInterface_->print_msg(">>> insertion_location e:" +to_string(elem)+" xi:"+to_string(xi(0))+" "+to_string(xi(1))+" "+to_string(xi(2))+" x:"+to_string(x(0))+" "+to_string(x(1))+" "+to_string(x(2))+ " energy "+to_string(energy(x.ptr()))+" "+true_false(accept(energy(x.ptr())))+" "+to_string(rngUniformCounter_)); -#endif - return energy(x.ptr()); - } - else { - return maxEnergy_; - } - } - //-------------------------------------------------------- - // pick element - //-------------------------------------------------------- - int ConcentrationRegulatorMethodTransition::pick_element() const - { - double r = uniform(); - ESET::const_iterator itr = elemset_.begin(); // global? - for (int i = 0; i < volumes_.size() ; ++i) { - if (r < volumes_(i)) return *itr; - itr++; - } - return *itr; - } - //-------------------------------------------------------- - // pick coordinates - //-------------------------------------------------------- - void ConcentrationRegulatorMethodTransition::pick_coordinates(const int elem, - DENS_VEC & xi, - DENS_VEC & x) const - { - xi.reset(3); - xi(0) = 2.*uniform()-1.; - xi(1) = 2.*uniform()-1.; - xi(2) = 2.*uniform()-1.; - atc_->fe_engine()->fe_mesh()->position(elem,xi,x); - - } - //-------------------------------------------------------- - // pick velocity - //-------------------------------------------------------- - void ConcentrationRegulatorMethodTransition::pick_velocity(DENS_VEC & v,double T) const - { - double s = sigma_*sqrt(T); - v(0) = s*normal(); - v(1) = s*normal(); - v(2) = s*normal(); -//v = 0; - } - //-------------------------------------------------------- - // transition - //-------------------------------------------------------- - void ConcentrationRegulatorMethodTransition::transition() - { - transitionCounter_++; - //if (insertionIds_.size() == 0) return; // - if (transitionCounter_> transitionInterval_) { - nInTransition_ = 0; - return; - } - else if (transitionCounter_==transitionInterval_) { - nInTransition_ -= lammpsInterface_->change_type(transitionType_,controlType_); - } - else { - transitionFactor_ = insertion_factor(transitionCounter_); - if (nInTransition_ < 0) transitionFactor_ = 1-transitionFactor_; - double q = 0; - lammpsInterface_->set_charge(transitionType_,q); - DENS_VEC eps = epsilon0_; - - lammpsInterface_->set_epsilons(transitionType_,p_,eps.ptr()); - lammpsInterface_->pair_reinit(); // epsilon - } - } - //-------------------------------------------------------- - // diagnostics - //-------------------------------------------------------- - double ConcentrationRegulatorMethodTransition::compute_vector(int n) const - { - if (n==0) return count() - targetCount_; - else if (n==1) return count()/V_; - else if (n==2) return (1.-transitionFactor_)*nInTransition_; - else if (n==3) return _rngUniformCounter_; - else if (n==4) return _rngNormalCounter_; - else if (n==5) return lammpsInterface_->random_state(randomNumberGenerator_); - else return 0; - } -}; // end namespace diff --git a/lib/atc/ConcentrationRegulator.h b/lib/atc/ConcentrationRegulator.h deleted file mode 100644 index 89810f4e492..00000000000 --- a/lib/atc/ConcentrationRegulator.h +++ /dev/null @@ -1,216 +0,0 @@ -#ifndef CONCENTRATION_REGULATOR_H -#define CONCENTRATION_REGULATOR_H - -#include -#include - -#include "AtomicRegulator.h" -#include "LammpsInterface.h" - -namespace ATC { - - /** - * @class ConcentrationRegulator - * @brief Manager class for atom-continuum control of charge and potential - */ - - class ConcentrationRegulatorMethod; - class ConcentrationRegulator : public AtomicRegulator { - - public: - enum ConcentrationRegulatorType {NONE=0,TRANSITION}; - /** parser data */ - struct ConcentrationRegulatorParameters { - ConcentrationRegulatorParameters(): - method(NONE), - type(0), - groupbit(0), - transitionType(0), - value(0), - frequency(0), - transitionInterval(0), - maxEnergy(0), - maxExchanges(0), - maxAttempts(0) { }; - ConcentrationRegulatorType method; - int type; - int groupbit; - int transitionType; - double value; - int frequency; - int transitionInterval; - double maxEnergy; - int maxExchanges; - int maxAttempts; - std::string transitionTag; - ESET elemset; - }; - - /** constructor */ - ConcentrationRegulator(ATC_Coupling *atc); - /** destructor */ - ~ConcentrationRegulator(); - /** parser/modifier */ - virtual bool modify(int narg, char **arg); - /** construct methods */ - virtual void construct_methods(); - /** pre time integration */ - virtual void initialize(); - - //WIP_JAT need a nicer way to consistently handle sets of regulators, not sure how yet - // application steps - /** apply the regulator in the pre-predictor phase */ - virtual void apply_pre_predictor(double /* dt */, int /* timeStep */){}; - /** apply the regulator in the mid-predictor phase */ - virtual void apply_mid_predictor(double /* dt */, int /* timeStep */){}; - /** apply the regulator in the post-predictor phase */ - virtual void apply_post_predictor(double /* dt */, int /* timeStep */){}; - /** apply the regulator in the pre-correction phase */ - virtual void apply_pre_corrector(double /* dt */, int /* timeStep */){}; - /** apply the regulator in the post-correction phase */ - virtual void apply_post_corrector(double /* dt */, int /* timeStep */){}; - /** compute the thermal boundary flux, must be consistent with regulator */ - virtual void compute_boundary_flux(FIELDS & /* fields */){}; - /** add contributions (if any) to the finite element right-hand side */ - virtual void add_to_rhs(FIELDS & /* rhs */){}; - - /** prior to exchanges */ - virtual void pre_force(); - /** prior to exchanges */ - virtual void pre_exchange(); - /** following a run */ - virtual void finish(); - /** ATC output */ - virtual void output(OUTPUT_LIST & outputData) const; - /** scalar output */ - virtual double compute_vector(int n) const; - virtual int size_vector(int s) const; - - bool needs_temperature() { return regulators_.size() > 0; } - - protected: - /** registry charge regulators */ - std::map regulators_; - std::map parameters_; - - private: - ConcentrationRegulator(); // DO NOT define this - }; - - /** - * @class ConcentrationRegulatorMethod - * @brief Base class for ConcentrationRegulator algorithms - */ - - class ConcentrationRegulatorMethod : public RegulatorShapeFunction { - - public: - ConcentrationRegulatorMethod(ConcentrationRegulator *c) - : RegulatorShapeFunction(c) {}; - ~ConcentrationRegulatorMethod() {}; - void initialize(void) {}; - virtual void pre_force() {}; - virtual void pre_exchange() {}; - virtual void finish() {}; - virtual void set_weights() {}; - virtual double compute_vector(int /* n */) const { return 0;} - virtual void output(OUTPUT_LIST & /* outputData */){}; - private: - ConcentrationRegulatorMethod(); // DO NOT define this - }; - - /** - * @class ConcentrationRegulatorMethodTransition - * @brief GCMC + thermodynamic integration - */ - class ConcentrationRegulatorMethodTransition : public ConcentrationRegulatorMethod { - - public: - /** constructor */ - ConcentrationRegulatorMethodTransition( - ConcentrationRegulator *concentrationRegulator, - ConcentrationRegulator::ConcentrationRegulatorParameters & parameters); - /** destructor */ - ~ConcentrationRegulatorMethodTransition(){ - if (randomNumberGenerator_) delete randomNumberGenerator_; - } - /** initialize */ - void initialize(void); - /** prior to force evaluation */ - virtual void pre_force(); - /** prior to exchanges */ - virtual void pre_exchange(); - /** "thermo" output */ - virtual double compute_vector(int n) const; - protected: - /** set transition state: epsilon and charge */ - int mask(int /* type */, int /* groupbit */) {return 0;} - int count(void) const; - int excess(void) const; - double energy(int id) const; - double energy(double * x) const; - double insertion_location(DENS_VEC & x) const; - double deletion_id(ID_PAIR & id) const ; - double deletion_id_consistent(ID_PAIR & id) const ; - double deletion_id_free(ID_PAIR & id) const ; - double insertion_factor(int c) const // a ramp - { - if (c < transitionInterval_) return ((double) c)/transitionInterval_; - else return 1.0; - } - void transition(); - bool accept(double energy, double T = 0) const; - bool delete_atoms(int n); - bool insert_atoms(int n); - int pick_element() const; - void pick_coordinates(const int elem, DENS_VEC & xi, DENS_VEC& x ) const; - void pick_velocity(DENS_VEC & v, const double T ) const; - double uniform() const; - double normal() const; - - /** pointer to conc regulator object for data */ - ConcentrationRegulator * concentrationRegulator_; - - /** interscale manager */ - class InterscaleManager * interscaleManager_; - - /** interscale manager */ - class LammpsInterface * lammpsInterface_; - - /** member data */ - class AtomInElementSet * list_; - double targetConcentration_; - double targetCount_; - ESET elemset_; - POTENTIAL p_; - RNG_POINTER randomNumberGenerator_; - DENS_VEC volumes_; - double V_; - double q0_; - int controlType_; - int controlIndex_; - int transitionType_; - int transitionInterval_;; - int transitionCounter_; - int nInTransition_; - double transitionFactor_; - DENS_VEC epsilon0_; - ID_LIST deletionIds_, insertionIds_; - int controlMask_; - int frequency_; - double maxEnergy_; - int maxExchanges_; - int maxAttempts_; - int nexchanges_; - bool initialized_; - double sigma_; - - void sync_random_number_generators() const; - mutable int _rngUniformCounter_; // for parallel consistency - mutable int _rngNormalCounter_; // for parallel consistency - - private: - ConcentrationRegulatorMethodTransition(); // DO NOT define this - }; -}; -#endif diff --git a/lib/atc/DenseMatrix.h b/lib/atc/DenseMatrix.h deleted file mode 100644 index 0143b7cc52b..00000000000 --- a/lib/atc/DenseMatrix.h +++ /dev/null @@ -1,437 +0,0 @@ -#ifndef DENSEMATRIX_H -#define DENSEMATRIX_H - -#include "Matrix.h" - -#include - -namespace ATC_matrix { - - /** - * @class DenseMatrix - * @brief Class for storing data in a "dense" matrix form - */ - -template -class DenseMatrix : public Matrix -{ -public: - DenseMatrix(INDEX rows=0, INDEX cols=0, bool z=1): _data(nullptr){ _create(rows, cols, z); } - DenseMatrix(const DenseMatrix& c) : Matrix(), _data(nullptr){ _copy(c); } - DenseMatrix(const SparseMatrix& c): Matrix(), _data(nullptr){ c.dense_copy(*this);} - DenseMatrix(const Matrix& c) : Matrix(), _data(nullptr){ _copy(c); } -// const SparseMatrix * p = sparse_cast(&c); -// (p) ? p->dense_copy(*this) : _copy(c); } - ~DenseMatrix() { _delete();} - - void reset (INDEX rows, INDEX cols, bool zero=true); - void reset (const DenseMatrix& c) {_delete(); _copy(c); }; - void reset (const SparseMatrix & c) {_delete(); c.dense_copy(*this);}; - void reset (const Matrix& c) {_delete(); _copy(c); } - void resize(INDEX rows, INDEX cols, bool copy=false); - void copy (const T * ptr, INDEX rows, INDEX cols); - /** returns transpose(this) * B */ - DenseMatrix transMat(const DenseMatrix& B) const; - /** returns by element multiply A_ij = this_ij * B_ij */ - DenseMatrix mult_by_element(const DenseMatrix& B) const; - /** returns by element multiply A_ij = this_ij / B_ij */ - DenseMatrix div_by_element(const DenseMatrix& B) const; - - /** overloaded virtual functions */ - //T& operator()(INDEX i, INDEX j) { MICK(i,j) return DATA(i,j); } - T& operator()(INDEX i, INDEX j) { MICK(i,j) return DATA(i,j); } - T operator()(INDEX i, INDEX j) const { MICK(i,j) return DATA(i,j); } - T operator[](INDEX i) const { VICK(i) return _data[i]; } - T& operator[](INDEX i) { VICK(i) return _data[i]; } - INDEX nRows() const { return _nRows; } - INDEX nCols() const { return _nCols; } - T * ptr() const { return _data; } - void write_restart(FILE *f) const; - void from_file(std::string & name); - void set_all_elements_to(const T &v); - DiagonalMatrix diag() const; - - DenseMatrix& operator=(const T &v); - DenseMatrix& operator=(const Matrix &c); - DenseMatrix& operator=(const DenseMatrix &c); - DenseMatrix& operator=(const SparseMatrix &c); - - //* checks if all values are within the prescribed range - virtual bool check_range(T min, T max) const; - -protected: - void _set_equal(const Matrix &r); - void _delete(); - void _create(INDEX rows, INDEX cols, bool zero=false); - void _copy(const Matrix &c); - - T *_data; - INDEX _nRows, _nCols; -}; - -//! Computes the cofactor matrix of A. -template -DenseMatrix adjugate(const Matrix &A, bool symmetric=false); - -//! Returns a the tensor product of two vectors -template -DenseMatrix tensor_product(const Vector &a, const Vector &b); - -//---------------------------------------------------------------------------- -// Returns an identity matrix, defaults to 3x3. -//---------------------------------------------------------------------------- -template -DenseMatrix eye(INDEX rows=3, INDEX cols=3) -{ - const double dij[] = {0.0, 1.0}; - DENS_MAT I(rows, cols, false); // do not need to pre-zero - for (INDEX j=0; j -void DenseMatrix::reset(INDEX rows, INDEX cols, bool zero) -{ - if (!this->is_size(rows, cols)) - { - _delete(); - _create(rows, cols); - } - if (zero) this->zero(); -} -//---------------------------------------------------------------------------- -// resizes the matrix and optionally copies over what still fits -//---------------------------------------------------------------------------- -template -void DenseMatrix::resize(INDEX rows, INDEX cols, bool copy) -{ - if (this->is_size(rows, cols)) return; // if is correct size, done - if (!copy) - { - _delete(); - _create(rows, cols); - return; - } - DenseMatrix temp(*this); - _delete(); - _create(rows, cols); - int szi = this->nRows(); - int szj = this->nCols(); - for (INDEX i = 0; i < szi; i++) - for (INDEX j = 0; j < szj; j++) - (*this)(i,j) = temp.in_range(i,j) ? temp(i,j) : T(0); -} -//---------------------------------------------------------------------------- -// resizes the matrix and copies data -//---------------------------------------------------------------------------- -template -void DenseMatrix::copy(const T * ptr, INDEX rows, INDEX cols) -{ - resize(rows, cols, false); - memcpy(_data, ptr, this->size()*sizeof(T)); -} -//---------------------------------------------------------------------------- -// returns transpose(this) * B -//---------------------------------------------------------------------------- -template -DenseMatrix DenseMatrix::transMat(const DenseMatrix& B) const -{ - DenseMatrix C; - MultAB(*this, B, C, true); - return C; -} -//---------------------------------------------------------------------------- -// returns this_ij * B_ij -//---------------------------------------------------------------------------- -template -DenseMatrix DenseMatrix::mult_by_element(const DenseMatrix& B) const -{ - DenseMatrix C; - C.reset(_nRows,_nCols); - if (B.nCols() == _nCols) { - int szi = this->nRows(); - int szj = this->nCols(); - for (INDEX i = 0; i < szi; i++) - for (INDEX j = 0; j < szj; j++) - C(i,j) = (*this)(i,j)*B(i,j); - } - else if (B.nCols() == 1) { - std::cout << "MULTIPLYING\n"; - int szi = this->nRows(); - int szj = this->nCols(); - for (INDEX i = 0; i < szi; i++) - for (INDEX j = 0; j < szj; j++) - C(i,j) = (*this)(i,j)*B(i,0); - } - else { - SSCK(B, *this, "DenseMatrix::mult_by_element"); - } - return C; -} -//---------------------------------------------------------------------------- -// returns this_ij / B_ij -//---------------------------------------------------------------------------- -template -DenseMatrix DenseMatrix::div_by_element(const DenseMatrix& B) const -{ - DenseMatrix C; - C.reset(_nRows,_nCols); - - if (B.nCols() == _nCols) { - int szi = this->nRows(); - int szj = this->nCols(); - for (INDEX i = 0; i < szi; i++) - for (INDEX j = 0; j < szj; j++) - C(i,j) = (*this)(i,j)/B(i,j); - } - else if (B.nCols() == 1) { - int szi = this->nRows(); - int szj = this->nCols(); - for (INDEX i = 0; i < szi; i++) - for (INDEX j = 0; j < szj; j++) - C(i,j) = (*this)(i,j)/B(i,0); - } - else { - SSCK(B, *this, "DenseMatrix::div_by_element"); - } - return C; -} -//---------------------------------------------------------------------------- -// writes the matrix data to a file -//---------------------------------------------------------------------------- -template -void DenseMatrix::write_restart(FILE *f) const -{ - fwrite(&_nRows, sizeof(INDEX),1,f); - fwrite(&_nCols, sizeof(INDEX),1,f); - if (this->size()) fwrite(_data, sizeof(T), this->size(), f); -} -//---------------------------------------------------------------------------- -// reads matrix from text file (matrix needs to be sized) -//---------------------------------------------------------------------------- -template -void DenseMatrix::from_file(std::string & name) -{ - GCHK(_nRows == 0,"from_file needs nRows > 0"); - GCHK(_nCols == 0,"from_file needs nCols > 0"); - std::ifstream in(name.c_str(),std::ifstream::in); - const int lineSize = 256; - char line[lineSize]; - if (! in.good()) gerror(name+" is not available"); - in.getline(line,lineSize); // header - int szi = this->nRows(); - int szj = this->nCols(); - for (INDEX i = 0; i < szi; i++) - for (INDEX j = 0; j < szj; j++) - in >> (*this)(i,j); -} -//---------------------------------------------------------------------------- -// sets all elements to a value (optimized) -//---------------------------------------------------------------------------- -template -inline void DenseMatrix::set_all_elements_to(const T &v) -{ - int sz = this->size(); - for (INDEX i = 0; i < sz; i++) _data[i] = v; -} -//----------------------------------------------------------------------------- -// Return a diagonal matrix containing the diagonal entries of this matrix -//----------------------------------------------------------------------------- -template -DiagonalMatrix DenseMatrix::diag() const -{ - DiagonalMatrix D(nRows(), true); // initialized to zero - INDEX i; - for (i=0; i -void DenseMatrix::_delete() -{ - _nRows = _nCols = 0; - if (_data){ - delete [] _data; - _data = nullptr; - } -} -//---------------------------------------------------------------------------- -// allocates memory for an rows by cols DenseMatrix -//---------------------------------------------------------------------------- -template -void DenseMatrix::_create(INDEX rows, INDEX cols, bool zero) -{ - - _nRows=rows; - _nCols=cols; - _data = (this->size() ? new T [_nCols*_nRows] : nullptr); - if (zero) this->zero(); -} -//---------------------------------------------------------------------------- -// creates a deep memory copy from a general matrix -//---------------------------------------------------------------------------- -template -void DenseMatrix::_copy(const Matrix &c) -{ - if (!_data || this->size()!=c.size()) - { - _delete(); - _create(c.nRows(), c.nCols()); - } - else - { - _nRows = c.nRows(); - _nCols = c.nCols(); - } - memcpy(_data, c.ptr(), c.size()*sizeof(T)); -} -//---------------------------------------------------------------------------- -// sets all elements to a constant -//---------------------------------------------------------------------------- -template -DenseMatrix& DenseMatrix::operator=(const T &v) -{ - this->set_all_elements_to(v); - return *this; -} -//---------------------------------------------------------------------------- -// copys c with a deep copy -//---------------------------------------------------------------------------- -template -DenseMatrix& DenseMatrix::operator=(const Matrix &c) -{ - _copy(c); - return *this; -} -//---------------------------------------------------------------------------- -// copys c with a deep copy -//---------------------------------------------------------------------------- -template -DenseMatrix& DenseMatrix::operator=(const DenseMatrix &c) -{ - _copy(c); - return *this; -} -//----------------------------------------------------------------------------- -// copys c with a deep copy, including zeros -//----------------------------------------------------------------------------- -template -DenseMatrix& DenseMatrix::operator=(const SparseMatrix &c) -{ - _delete(); - _create(c.nRows(), c.nCols(), true); - SparseMatrix::compress(c); - for (INDEX i=0; i x = c.triplet(i); - std::cout << "x.i: "<< x.i << "\nx.j: "<< x.j << "\nv.j: "<< x.v << std::endl << std::endl; - (*this)(x.i, x.j) = x.v; - } - return *this; -} -//---------------------------------------------------------------------------- -// general matrix assignment (for densely packed matrices) -//---------------------------------------------------------------------------- -template -void DenseMatrix::_set_equal(const Matrix &r) -{ - this->resize(r.nRows(), r.nCols()); - const Matrix *pr = &r; - const DenseMatrix *pdd = dynamic_cast*> (pr); - if (pdd) this->reset(*pdd); - else - { - std::cout <<"Error in general dense matrix assignment\n"; - exit(1); - } -} -//* Returns the transpose of the cofactor matrix of A. -//* see http://en.wikipedia.org/wiki/Adjugate_matrix -//* symmetric flag only affects cases N>3 -template -DenseMatrix adjugate(const Matrix &A, bool symmetric) -{ - if (!A.is_square()) gerror("adjugate can only be computed for square matrices."); - DenseMatrix C(A.nRows(), A.nRows()); - switch (A.nRows()) { - case 1: - gerror("adjugate must be computed for matrixes of size greater than 1"); - case 2: - C(0,0) = A(1,1); C(0,1) =-A(0,1); - C(1,0) =-A(1,0); C(1,1) = A(0,0); - break; - case 3: // 3x3 case was tested vs matlab - C(0,0) = A(1,1)*A(2,2)-A(1,2)*A(2,1); - C(1,0) =-A(1,0)*A(2,2)+A(1,2)*A(2,0); // i+j is odd (reverse sign) - C(2,0) = A(1,0)*A(2,1)-A(1,1)*A(2,0); - C(0,1) =-A(0,1)*A(2,2)+A(0,2)*A(2,1); // i+j is odd - C(1,1) = A(0,0)*A(2,2)-A(0,2)*A(2,0); - C(2,1) =-A(0,0)*A(2,1)+A(0,1)*A(2,0); // i+j is odd - C(0,2) = A(0,1)*A(1,2)-A(0,2)*A(1,1); - C(1,2) =-A(0,0)*A(1,2)+A(0,2)*A(1,0); // i+j is odd - C(2,2) = A(0,0)*A(1,1)-A(0,1)*A(1,0); - break; - default: - - // this feature is neither tested nor optimal - use at your own risk!!! - DenseMatrix m(A.nRows()-1, A.nRows()-1); - double sign[] = {1.0, -1.0}; - for (INDEX j=0; j=i), mj+(mj>=j)); // skip row i and col j - } - } - if (!symmetric) C(j,i)=det(m)*sign[(i+j)&1]; - if (symmetric && i>=j) C(i,j)=C(j,i)=det(m)*sign[(i+j)&1]; - } - } - } - return C; -} - -// Returns a the tensor product of two vectors -template -DenseMatrix tensor_product(const Vector &a, const Vector &b) -{ - DenseMatrix ab(a.size(), b.size(),false); - for (INDEX j=0; j -DenseMatrix rand(INDEX rows, INDEX cols, int seed=1234) -{ - srand(seed); - const double rand_max_inv = 1.0 / double(RAND_MAX); - DenseMatrix R(rows, cols, false); - for (INDEX i=0; i -inline bool DenseMatrix::check_range(T min, T max) const -{ - for (INDEX i = 0; i < this->size(); i++) - if ( (_data[i] > max) || (_data[i] < min) ) return false; - return true; -} - -} // end namespace -#endif - diff --git a/lib/atc/DenseVector.h b/lib/atc/DenseVector.h deleted file mode 100644 index 1108d024516..00000000000 --- a/lib/atc/DenseVector.h +++ /dev/null @@ -1,170 +0,0 @@ -#ifndef DENSEVECTOR_H -#define DENSEVECTOR_H - -#include "Vector.h" - -namespace ATC_matrix { - -template - - /** - * @class DenseVector - * @brief Class for storing data in a "dense" vector form - */ - -class DenseVector : public Vector -{ -public: - explicit DenseVector(INDEX n=0, bool z=1) { _create(n,z); } - DenseVector(const DenseVector &c) : Vector(), _data(nullptr) { _copy(c); } - DenseVector(const Vector &c) : Vector(), _data(nullptr) { _copy(c); } - DenseVector(const T * ptr, INDEX nrows) : Vector(), _data(nullptr) { copy(ptr,nrows); } - virtual ~DenseVector() { _delete(); } - - //* resizes the Vector, ignores nCols, optionally copys what fits - void resize(INDEX rows, INDEX cols=1, bool copy=false); - //* resizes the Vector, ignores nCols, optionally zeros it out - void reset (INDEX rows, INDEX cols=1, bool zero=true); - //* resizes the Vector and copies data, ignores nCols - void copy(const T * ptr, INDEX rows, INDEX cols=1); - - // overloaded inline virtual functions - T operator[](INDEX i) const { VICK(i) return _data[i]; } - T& operator[](INDEX i) { VICK(i) return _data[i]; } - T operator()(INDEX i, INDEX /* j */) const { VICK(i) return _data[i]; } - T& operator()(INDEX i, INDEX /* j */) { VICK(i) return _data[i]; } - T operator()(INDEX i) const { VICK(i) return _data[i]; } - T& operator()(INDEX i) { VICK(i) return _data[i]; } - void set_all_elements_to(const T &v) { - int sz = this->size(); - for (INDEX i = 0; i < sz; i++) _data[i] = v; - } - INDEX nRows() const { return _size; } - - T* ptr() const { return _data; } - - DenseVector& operator=(const T &v); - DenseVector& operator=(const Vector &c); - DenseVector& operator=(const DenseVector &c); - - void write_restart(FILE *f) const; - -private: - void _delete(); - void _create(INDEX n, bool zero=0); - void _copy(const Vector &c); - - T *_data; - INDEX _size; -}; - -/////////////////////////////////////////////////////////////////////////////// -// Template definitions /////////////////////////////////////////////////////// -//----------------------------------------------------------------------------- -// resizes the matrix and optionally copies over what still fits, ignores cols -//----------------------------------------------------------------------------- -template - void DenseVector::resize(INDEX rows, INDEX /* cols */, bool copy) -{ - if (_size==rows) return; // if is correct size, done - if (!copy) - { - _delete(); - _create(rows); - return; - } - DenseVector temp(*this); - _delete(); - _create(rows); - int sz = this->size(); - for (INDEX i = 0; i < sz; i++) - _data[i] = i -void DenseVector::reset(INDEX rows, INDEX /* cols */, bool zero) -{ - if (_size!=rows) - { - _delete(); - _create(rows); - } - if (zero) this->zero(); -} -/////////////////////////////////////////////////////////////////////////////// -//* resizes the matrix and optionally zeros it out -template -void DenseVector::copy(const T * ptr, INDEX rows, INDEX /* cols */) -{ - resize(rows, 1, false); - memcpy(_data, ptr, this->size()*sizeof(T)); -} -/////////////////////////////////////////////////////////////////////////////// -//* writes the matrix data to a file -template -void DenseVector::write_restart(FILE *f) const -{ - fwrite(&_size, sizeof(INDEX),1,f); - if(_size) fwrite(_data, sizeof(T), _size, f); -} -/////////////////////////////////////////////////////////////////////////////// -//* clears allocated memory -template -inline void DenseVector::_delete() -{ - if (_data) delete [] _data; - _size = 0; -} -/////////////////////////////////////////////////////////////////////////////// -//* allocates memory for an rows by cols DenseMatrix -template -inline void DenseVector::_create(INDEX n, bool zero) -{ - _size=n; - _data = _size ? new T [_size] : nullptr ; - if (zero) this->zero(); -} -/////////////////////////////////////////////////////////////////////////////// -//* creates a deep memory copy from a general matrix -template -inline void DenseVector::_copy(const Vector &c) -{ - if (!_data || _size!=c.size()) - { - _delete(); - _create(c.size(), false); - } - else _size = c.size(); - memcpy(_data, c.ptr(), _size*sizeof(T)); -} -/////////////////////////////////////////////////////////////////////////////// -//* assigns v to all values in the vector -template -DenseVector& DenseVector::operator=(const T &v) -{ - int sz = this->size(); - for (INDEX i = 0; i < sz; i++) (*this)[i] = v; - return *this; -} -/////////////////////////////////////////////////////////////////////////////// -//* copys c with a deep copy -template -DenseVector& DenseVector::operator=(const Vector &c) -{ - _copy(c); - return *this; -} -/////////////////////////////////////////////////////////////////////////////// -//* copys c with a deep copy -template -DenseVector& DenseVector::operator=(const DenseVector &c) -{ - _copy(c); - return *this; -} - -} // end namespace - -#endif diff --git a/lib/atc/DependencyManager.h b/lib/atc/DependencyManager.h deleted file mode 100644 index fe8ed036ff9..00000000000 --- a/lib/atc/DependencyManager.h +++ /dev/null @@ -1,326 +0,0 @@ -// A class for wrapping matrix operations with dependency information to speed up execution - -#ifndef DEPENDENCY_MANAGER_H -#define DEPENDENCY_MANAGER_H - -#include "ATC_TypeDefs.h" -#include "MatrixLibrary.h" -#include "ATC_Error.h" -#include "MPI_Wrappers.h" - -namespace ATC { - - class InterscaleManager; - - /** memory type */ - enum MemoryType - { - TEMPORARY = 0, - PERSISTENT - }; - - /** - * @class DependencyManager - * @brief Base class for defining objects that manage the dependencies of various objects - */ - - class DependencyManager { - - public: - - // used as a friend so it can perform a depth-first search to have safe deletions of managed dependencies - friend class InterscaleManager; - - // constructor - DependencyManager() : needReset_(true), isFixed_(false), memoryType_(TEMPORARY), dfsFound_(false) {}; - - // destructor - virtual ~DependencyManager() {}; - - /** registration by other PerAtomQuantity objects */ - void register_dependence(DependencyManager * dependentQuantity) - {dependentQuantities_.insert(dependentQuantity);}; - - /** removes dependencies from the set */ - void remove_dependence(DependencyManager * dependentQuantity) - {dependentQuantities_.erase(dependentQuantity);}; - - /** check if a reset is required */ - bool need_reset() const {return needReset_ && !isFixed_;}; - - /** propagate need to reset to to dependencies */ - void propagate_reset() - { - if (!isFixed_) { - std::set::iterator it; - for (it = dependentQuantities_.begin(); it != dependentQuantities_.end(); it++) - (*it)->force_reset(); - } - }; - - /** actions associated with indicating this quantity requires a reset */ - void set_reset() - { - needReset_ = true; - } - - /** flip this object to needing a reset, and get dependencies */ - void force_reset() - { - set_reset(); - propagate_reset(); - } - - /** force quantity to be held fixed, enables dependent quantity to be used as persistent storage */ - void fix_quantity() {isFixed_ = true;}; - - /** unfix the quantity */ - void unfix_quantity() - { - if (isFixed_) { - isFixed_ = false; - if (needReset_) propagate_reset(); - } - }; - - /** check on the memory type of the quantity */ - MemoryType memory_type() const {return memoryType_;}; - - /** set the memory type of the quantity */ - void set_memory_type(MemoryType memoryType) {memoryType_ = memoryType;}; - - - protected: - - /** list of dependent atomic quantities */ - std::set dependentQuantities_; - - /** flag for needing a recent */ - // mutable is applied because there can be internal updates because we update when needed rather than when pushed - mutable bool needReset_; - - /** flag for if quantity is being held fixed */ - bool isFixed_; - - /** flag for if the quantity is temporary (per-run) */ - MemoryType memoryType_; - - /** flag for if the node has been found in depth-first search */ - bool dfsFound_; - - }; - - /** - * @class MatrixDependencyManager - * @brief Class for defining objects that manage the dependencies of matrices - */ - - // Matrix class T, underlying type U - template