diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index f7dd28b936d..93efd36eba6 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -101,6 +101,7 @@ OPT. * :doc:`indent ` * :doc:`ipi ` * :doc:`lambda/apip ` + * :doc:`lambda/la/csp/apip ` * :doc:`lambda_thermostat/apip ` * :doc:`langevin (k) ` * :doc:`langevin/drude ` diff --git a/doc/src/Howto_apip.rst b/doc/src/Howto_apip.rst index 7f47c7cf259..674620e0191 100644 --- a/doc/src/Howto_apip.rst +++ b/doc/src/Howto_apip.rst @@ -2,7 +2,8 @@ Adaptive-precision interatomic potentials (APIP) ================================================ The :ref:`PKG-APIP ` enables use of adaptive-precision potentials -as described in :ref:`(Immel) `. +as described in :ref:`(Immel2025) ` and +:ref:`(Immel2026) `. In the context of this package, precision refers to the accuracy of an interatomic potential. @@ -29,13 +30,13 @@ kept constant as explained below. The potential energy :math:`E_i` of an atom :math:`i` described by an adaptive-precision -interatomic potential is given by :ref:`(Immel) ` +interatomic potential is given by :ref:`(Immel2025) ` .. math:: E_i = \lambda_i E_i^\text{(fast)} + (1-\lambda_i) E_i^\text{(precise)}, -whereas :math:`E_i^\text{(fast)}` is the potential energy of atom :math:`i` +where :math:`E_i^\text{(fast)}` is the potential energy of atom :math:`i` according to a fast interatomic potential, :math:`E_i^\text{(precise)}` is the potential energy according to a precise interatomic potential and :math:`\lambda_i\in[0,1]` is the @@ -65,14 +66,41 @@ potential is explained in :ref:`here `. The switching parameter :math:`\lambda_i` that combines the two potentials can be dynamically calculated during a simulation. +There are two ways to calculate dynamic switching parameters. + +1. according to :ref:`(Immel2026) ` with a differentiable +switching parameter that results in a conservative potential. +Energy and momentum are (in the absence of external forces) conserved +by design. + +2. according to :ref:`(Immel2025) ` with a non-differentiable +switching parameter. In this case, the implementation can be optimized for +performance by using the switching parameters of the previous timestep. +Thereby, one can perform most of the switching-parameter calculation within +the force-calculation routine and include this calculations in the load- +balancing. The potential is not conservative and energy- and +momentum-conservation are achieved through a local correction. + Alternatively, one can set a constant switching parameter before the start of a simulation. +Using constant switching parameters results in a conservative potential. + To run a simulation with an adaptive-precision potential, one needs the following components: .. tabs:: - .. tab:: dynamic switching parameter + .. tab:: conservative dynamic switching parameter + + #. :doc:`atom_style apip conservative ` so that the switching parameter :math:`\lambda_i` can be stored. + #. A fast potential: :doc:`eam/apip ` or :doc:`pace/fast/apip `. + #. A precise potential: :doc:`pace/precise/apip `. + #. :doc:`fix lambda/la/csp/apip ` to calculate a differentiable switching parameter :math:`\lambda_i`. + #. :doc:`pair_style hybrid/overlay ` to combine the previously mentioned pair_styles. + #. :doc:`fix atom_weight/apip ` to approximate the load caused by every atom, as the computations of the pair_styles are only required for a subset of atoms. + #. :doc:`fix balance ` to perform dynamic load balancing with the calculated load. + + .. tab:: dynamic switching parameter with correction #. :doc:`atom_style apip ` so that the switching parameter :math:`\lambda_i` can be stored. #. A fast potential: :doc:`eam/apip ` or :doc:`pace/fast/apip `. @@ -102,12 +130,60 @@ Example .. note:: How to select the values of the parameters of an adaptive-precision - interatomic potential is discussed in detail in :ref:`(Immel) `. + interatomic potential is discussed in detail in :ref:`(Immel2025) ` + and :ref:`(Immel2026) `. .. tabs:: - .. tab:: dynamic switching parameter + .. tab:: conservative dynamic switching parameter + + Lines like these would appear in the input script: + + .. code-block:: LAMMPS + + atom_style apip conservative + comm_style tiled + + pair_style hybrid/overlay eam/fs/apip pace/precise/apip + pair_coeff * * eam/fs/apip Cu.eam.fs Cu + pair_coeff * * pace/precise/apip Cu.yace Cu + + # calculate a differentiable switching parameter to obtain + # a conservative potential + fix 2 all lambda/la/csp/apip 0.24 1.5 11.0 12.0 bcc + + fix 4 all atom_weight/apip 100 eam ace 0 0 all + + variable myweight atom f_4 + + fix 5 all balance 100 1.1 rcb weight var myweight + + First, the :doc:`atom_style apip conservative ` and the communication style are set. + + .. note:: + Note, that :doc:`comm_style ` *tiled* is required for the style *rcb* of + :doc:`fix balance `, but not for APIP. + However, the flexibility offered by the balancing style *rcb*, compared to the + balancing style *shift*, is advantageous for APIP. + + A conservative adaptive-precision EAM-ACE potential is defined based on + the differentiable switching parameter calculated by + :doc:`fix lambda/la/csp/apip `, i.e., + :math:`\lambda` is calculated from the locally averaged CSP. + The :doc:`pair_style hybrid/overlay ` combines the fast EAM + and the precise ACE potential, interpolated by the corresponding + switching parameter. + Furthermore, the :doc:`fix lambda/la/csp/apip ` + calculates the forces caused by the differentiation of the switching + parameter. Thereby, one obtains a conservative potential + (:math:`\pmb{F}_i = -\nabla_i \sum_k E_k`) that by design conserves + energy and momentum in the absence of external forces. + + The fix 4 calculates the computational weight that is used by fix 5 to + balance the load between different processors. + + .. tab:: dynamic switching parameter with correction Lines like these would appear in the input script: @@ -222,4 +298,8 @@ of new adaptive-precision potentials. .. _Immel2025_1: -**(Immel)** Immel, Drautz and Sutmann, J Chem Phys, 162, 114119 (2025) +**(Immel2025)** Immel, Drautz and Sutmann, J Chem Phys, 162, 114119 (2025) + +.. _Immel2026_2: + +**(Immel2026)** Immel, Drautz and Sutmann, arXiv:2512.07693 diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index de35046d719..71a8c033a84 100644 --- a/doc/src/Packages_details.rst +++ b/doc/src/Packages_details.rst @@ -200,6 +200,10 @@ D. Immel, R. Drautz and G. Sutmann, "Adaptive-precision potentials for large-scale atomistic simulations", J. Chem. Phys. 162, 114119 (2025) `link `_ +D. Immel, R. Drautz and G. Sutmann, "Conservative adaptive-precision +interatomic potentials", arXiv:2512.07693 +`link `_ + Adaptive-precision means, that a fast interatomic potential, such as EAM, is coupled to a precise interatomic potential, such as ACE. This package provides the required pair_styles and fixes to run an efficient, @@ -209,6 +213,7 @@ In the context of this package, precision refers to the accuracy of an interatom potential. .. _immel2025_doi: https://doi.org/10.1063/5.0245877 +.. _immel2026_doi: https://doi.org/10.48550/arXiv.2512.07693 **Authors:** @@ -232,6 +237,7 @@ The APIP package requires also the installation of ML-PACE, which has * ``examples/PACKAGES/apip`` * :doc:`fix atom_weight/apip ` * :doc:`fix lambda/apip ` +* :doc:`fix lambda/la/csp/apip ` * :doc:`fix lambda_thermostat/apip ` * :doc:`pair_style eam/apip ` * :doc:`pair_style lambda/zone/apip ` diff --git a/doc/src/atom_style.rst b/doc/src/atom_style.rst index 4651e5d4924..f8ef7cd1e08 100644 --- a/doc/src/atom_style.rst +++ b/doc/src/atom_style.rst @@ -15,6 +15,7 @@ Syntax .. parsed-literal:: args = none for any style except the following + *apip* arg = *conservative*/*thermostat* (optional) for conservative APIP/lambda thermostat APIP *body* args = bstyle bstyle-args bstyle = style of body particles bstyle-args = additional arguments specific to the bstyle @@ -117,10 +118,14 @@ the Additional Information section below. - *bond* + "angle data" - :ref:`MOLECULE ` - bead-spring polymers with stiffness - * - *apip* + * - *apip thermostat* - *atomic* + apip_lambda, apip_lambda_required, apip_lambda_input, apip_lambda_const, apip_lambda_input_ta, apip_e_fast, apip_e_precise, apip_f_const_lambda, apip_f_dyn_lambda - :ref:`APIP ` - - adaptive-precision interatomic potentials(APIP), see :doc:`APIP howto ` + - adaptive-precision interatomic potentials(APIP) with a :doc:`lambda thermostat `, see :doc:`APIP howto ` + * - *apip conservative* + - *atomic* + apip_lambda, apip_lambda_required, apip_e_fast, apip_e_precise + - :ref:`APIP ` + - conservative adaptive-precision interatomic potentials(APIP), see :doc:`APIP howto ` * - *atomic* - tag, type, x, v, f, image, mask - @@ -273,6 +278,14 @@ with both flavors of mass. Additional information about specific atom styles """"""""""""""""""""""""""""""""""""""""""""""""" +.. versionchanged:: TBD + +For the *apip* style, one can choose between the style for +conservative potentials and the style for the +:doc:`lambda thermostat `. +The :doc:`Howto apip ` describes the differences between +both use cases. + For the *body* style, the particles are arbitrary bodies with internal attributes defined by the "style" of the bodies, which is specified by the *bstyle* argument. Body particles can represent complex entities, @@ -485,6 +498,8 @@ Default The default atom style is *atomic*. If atom_style *sphere* or *bpm/sphere* is used, its default argument is 0. +If atom_style *apip* is used, its default argument is +'thermostat'. ---------- diff --git a/doc/src/compute_property_atom.rst b/doc/src/compute_property_atom.rst index 8ec7213168a..996ef2092ed 100644 --- a/doc/src/compute_property_atom.rst +++ b/doc/src/compute_property_atom.rst @@ -35,7 +35,8 @@ Syntax vfrac, s0, espin, eradius, ervel, erforce, rho, drho, e, de, cv, buckling, apip_lambda, apip_lambda_input, apip_e_fast, - apip_e_precise + apip_e_precise, apip_la_inp, apip_la_avg, + apip_la_norm .. parsed-literal:: @@ -78,6 +79,9 @@ Syntax *apip_lambda* = switching parameter *apip_lambda_input* = input used to calculate the switching parameter *apip_e_fast,apip_e_precise* = potential energies mixed by the adaptive-precision potential + *apip_la_inp* = input used for the local averaging of the descriptor + *apip_la_norm* = locally averaged radial weighting function used for normalization + *apip_la_avg* = locally averaged descriptor used to calculate the switching parameter .. parsed-literal:: @@ -173,10 +177,19 @@ triangular particles and define the corner points of each triangle. The accessible quantities from the :doc:`APIP package ` are explained in the doc pages of this package in detail. -In short: *apip_lambda* is the switching parameter :math:`\lambda\in[0,1]`, -that is calculated from *apip_lambda_input* and that mixes the energies -of a fast (*apip_e_fast*) and a precise (*apip_e_precise*) potential -into an adaptive-precision energy. +In short: *apip_lambda* is the switching parameter :math:`\lambda\in[0,1]`. +The switching parameter can be calculated from *apip_lambda_input* and mixes +the energies of a +fast (*apip_e_fast*) and a precise (*apip_e_precise*) potential into an +adaptive-precision energy. + +.. versionchanged:: TBD + +Alternatively, the switching parameter can be calculated from a +locally averaged descriptor (*apip_la_avg*) to obtain a conservative +potential. +The descriptor is calculated from an atomic property (*apip_la_inp*) and +normalized with a locally averaged weighting function (*apip_la_norm*). .. note:: diff --git a/doc/src/fix.rst b/doc/src/fix.rst index 3b1e2f02958..04b5543e26f 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -280,6 +280,7 @@ accelerated styles exist. * :doc:`indent ` - impose force due to an indenter * :doc:`ipi ` - enable LAMMPS to run as a client for i-PI path-integral simulations * :doc:`lambda/apip ` - compute switching parameter, that controls the precision of an :doc:`APIP potential ` +* :doc:`lambda/la/csp/apip ` - compute a conservative switching parameter, that controls the precision of an :doc:`APIP potential ` * :doc:`langevin ` - Langevin temperature control * :doc:`langevin/drude ` - Langevin temperature control of Drude oscillators * :doc:`langevin/eff ` - Langevin temperature control for the electron force field model diff --git a/doc/src/fix_lambda_apip.rst b/doc/src/fix_lambda_apip.rst index 1fd8175c8db..9be552b55cd 100644 --- a/doc/src/fix_lambda_apip.rst +++ b/doc/src/fix_lambda_apip.rst @@ -198,7 +198,7 @@ Restart, fix_modify, output, run start/stop, minimize info The saved history of the switching parameter :math:`\lambda_i` and the saved history of :math:`\lambda_i^\text{input}` are written to -:doc:`binary restart files ` allow a smooth restart of a simulation. +:doc:`binary restart files ` to allow a smooth restart of a simulation. None of the :doc:`fix_modify ` options are relevant to this fix. If the *store_atomic_stats* argument is used, basic statistics is provided as diff --git a/doc/src/fix_lambda_la_csp_apip.rst b/doc/src/fix_lambda_la_csp_apip.rst new file mode 100644 index 00000000000..d5069fe03fa --- /dev/null +++ b/doc/src/fix_lambda_la_csp_apip.rst @@ -0,0 +1,202 @@ +.. index:: fix lambda/la/csp/apip + +fix lambda/la/csp/apip command +============================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + fix ID group-ID lambda/la/csp/apip thr_lo thr_hi cut_lo cut_hi lattice keyword args ... + +* ID, group-ID are documented in :doc:`fix ` command +* lambda/la/csp/apip = style name of this fix command +* thr_lo = value below which the differentiable CSP results in a switching parameter of 1 (squared distance units) +* thr_hi = value above which the differentiable CSP results in a switching parameter of 0 (squared distance units) +* cut_lo = radius below which the weighting function for the local averaging is 1 (distance units) +* cut_hi = radius above which the weighting function for the local averaging is 0 (distance units) +* lattice = *fcc* or *bcc* or N = # of neighbors per atom to include in the CSP calculation +* zero or one keyword/args pairs may be appended +* keyword = *csp_cut* or *csp_mode* or *forces* or *lambda_non_group* or *store_peratom* + + .. parsed-literal:: + + *csp_cut* args = float + float = neighboring atoms outside of this cutoff radius may not be considered for the CSP calculation + *csp_mode* args = *dynamic* or *static* + *dynamic* = use the differentiable CSP to calculate the switching parameter + *static* = use the non-differentiable CSP instead of the differentiable one + *forces* args = *no* or *yes* + *yes* = compute the forces caused by the differentiation of the switching parameter + *no* = do not compute the forces caused by the differentiation of the switching parameter + *lambda_non_group* args = *precise* or *fast* or float + *precise* = assign a constant switching parameter of 0 to atoms, that are not in the group specified by group-ID + *fast* = assign a constant switching parameter of 1 to atoms, that are not in the group specified by group-ID + float = assign this constant switching parameter to atoms, that are not in the group specified by group-ID (0 <= float <= 1) + *store_peratom* args = integer + integer = provide per-atom output every this many timesteps + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix lambda_la all lambda/la/csp/apip 0.25 1.5 15.0 16.0 bcc + fix lambda_la mobile lambda/la/csp/apip 0.24 1.5 11.0 12.0 bcc lambda_non_group fast + +Description +""""""""""" + +.. versionadded:: TBD + +The potential energy :math:`E_i` of an atom :math:`i` according to an +adaptive-precision potential is given by :ref:`(Immel2025) ` + +.. math:: + + E_i = \lambda_i E_i^\text{(fast)} + (1-\lambda_i) E_i^\text{(precise)}\,, + +where :math:`E_i^\text{(fast)}` is the potential energy of atom +:math:`i` according to a fast computable interatomic potential, +:math:`E_i^\text{(precise)}` is the potential energy according to a +precise interatomic potential and :math:`\lambda_i\in[0,1]` is the +switching parameter that decides which potential energy is used. + +This fix calculates the switching parameter :math:`\lambda_i` based on +local averaging of a descriptor according to :ref:`(Immel2026) +` and parts of the conservatively calculated force as will +be discussed later. The descriptor is averaged within the cutoff radius +provided as *cut_hi*. + +Per default, a differentiable version of the centro-symmetry parameter +(CSP) is used as descriptor. This differentiable version is described in +detail in :ref:`(Immel2026) `. The usage of a +differentiable CSP results in a conservative potential, that conserves +(in the absence of external forces) energy and momentum by design. The +force :math:`\pmb{F}_i=-\nabla_i\sum_kE_k` following from the +adaptive-precision potential energy is given by + +.. math:: + \pmb{F}_i = \sum_k \big(- \lambda_k \nabla_i + E_k^\text{(fast)} - (1 - \lambda_k) \nabla_i E_k^\text{(precise)} + + (\nabla_i\lambda_k) (E_k^\text{(precise)} - E_k^\text{(fast)})\big)\,. + +This fix calculates the terms :math:`(\nabla_i\lambda_k) +(E_k^\text{(precise)} - E_k^\text{(fast)})` based on potential energies +that are provided by pair styles. This force-calculation is enabled by +default, but prevented by *forces = no*. Thus, one can use this fix to +only calculate switching parameters. + +.. note:: + + The fast potential and the precise potential are combined via + :doc:`pair_style hybrid/overlay ` as shown in the code + example below. + +The original CSP :ref:`(Kelchner) ` is used instead of the +differentiable CSP with the option *csp_mode dynamic*. + +.. warning:: + + Note that the original CSP is not differentiable and does not result + in a conservative potential. + +This fix calculates the switching parameter for all atoms in the +:doc:`group ` described by group-ID, while the value of +*lambda_non_group* is used as switching parameter for all other atoms. + + +---------- + +A code example for the usage of a conservative adaptive-precision +interatomic potential is given in the following: This fix calculates the +switching parameter. The :doc:`pair_style hybrid/overlay ` +is used to combine the two pair styles :doc:`pair_style eam/fs/apip +` and :doc:`pair_style pace/precise/apip +`, which calculate the potential energies +:math:`E_k^\text{(precise)}` and :math:`E_k^\text{(fast)}`. The +conservative force is calculated by both the fix and the pair styles. + +.. code-block:: LAMMPS + + fix lambda_la all lambda/la/csp/apip 0.24 1.5 11.0 12.0 bcc + pair_style hybrid/overlay eam/fs/apip pace/apip + pair_coeff * * eam/fs/apip W.eam.fs W + pair_coeff * * pace/apip W.yace W + +---------- + +Restart, fix_modify, output, run start/stop, minimize info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +The CSP neighbors of the differentiable CSP are saved and written to +:doc:`binary restart files ` to allow a smooth restart of a +simulation. None of the :doc:`fix_modify ` options are +relevant to this fix. + +This fix can compute the force caused by the differentiation of the +switching parameters. Therefore, the :doc:`fix_modify ` +*virial* option is supported by this fix to add the contribution of +these forces 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 +`. + +If the (non-conservative) dynamic CSP-pairs are used, this fix returns +the accumulated number of changed CSP-pairs as global scalar. The +potential is conservative as long as this number of changed CSP-pairs is +constant (every changed CSP pair may change the total energy of the +system). The global scalar can be accessed by various :doc:`output +commands `. + +If *store_peratom* is used, 5 quantities are provided as per-atom +vector: 1.-3. the force that is caused by the differentiation of the +switching parameter, 4. the differentiable CSP and 5. the locally +averaged differentiable CSP that was used to calculate the switching +parameter. The per-atom vector can be accessed 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 APIP package. It is only enabled if LAMMPS was +built with that package. See the :doc:`Build package ` +page for more info. + +Related commands +"""""""""""""""" + +:doc:`pair_style eam/apip `, +:doc:`pair_style pace/apip ` + +Default +""""""" + +*forces* = *yes*, +*csp_cut* = 5.0, +*csp_mode* = *static*, +*lambda_non_group* = 1, +*store_peratom* = :math:`\infty` + +---------- + +.. _Immel2025_8: + +**(Immel2025)** Immel, Drautz and Sutmann, J Chem Phys, 162, 114119 (2025) + +.. _Immel2026_1: + +**(Immel2026)** Immel, Drautz and Sutmann, arXiv:2512.07693 + +.. _Kelchner_3: + +**(Kelchner)** Kelchner, Plimpton, Hamilton, Phys Rev B, 58, 11085 (1998) diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 205013e29d6..f7a20a212e1 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -1705,6 +1705,7 @@ initializer initializations InitiatorIDs initio +inp InP inq inregion diff --git a/examples/PACKAGES/apip/README b/examples/PACKAGES/apip/README index 85330f5fc41..59c61b3c9ac 100644 --- a/examples/PACKAGES/apip/README +++ b/examples/PACKAGES/apip/README @@ -9,3 +9,12 @@ Examples of how to use an adaptive-precision potential are provided in examples/ in.vacancy contains a small example that can be used to visualize the transition region and get a visual impression of the selected parameters. in.surface.balance in a more realistic example, in which a surface is simulated and the benefit of fix apip_atom_weight and fix balance for adaptive-precision interatomic potentials is demonstrated. + +One can obtain a conservative adaptive-precision interatomic potential via local averaging of a differentiable descriptor as shown in + +David Immel, Ralf Drautz, Godehard Sutmann; Conservative adaptive-precision interatomic potentials; arXiv:2512.07693 + +and demonstrated with in.surface.la.cons , where the descriptor is calculated using the differentiable centro-symmetry parameter. +When the original CSP is used, the potential is not conservative any more when CSP-pairs change between timesteps as demonstrated with in.surface.la.nocons . +A load-balancing example for conservative adaptive-precision potentials is provided with in.surface.la.cons.balance . +Note that the switching parameter and the differentiation of the switching parameter are performed by a fix and, thus, cannot be included in the load balancing. diff --git a/examples/PACKAGES/apip/data.surface.la b/examples/PACKAGES/apip/data.surface.la new file mode 100644 index 00000000000..bfc9d677091 --- /dev/null +++ b/examples/PACKAGES/apip/data.surface.la @@ -0,0 +1,15618 @@ +LAMMPS data file via write_data, version 10 Dec 2025, timestep = 0, units = metal + +7800 atoms +1 atom types + +0 36.150000000000006 xlo xhi +0 36.150000000000006 ylo yhi +0 90.375 zlo zhi + +Masses + +1 63.546 + +Atoms # apip + +1 1 36.13989492843509 0.011222208470945341 90.3125777711784 -1 0 -1 +2 1 1.8453968662071587 1.8638903437145289 90.30342681008683 0 0 -1 +3 1 1.8508702685983993 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1.9475363428162105 +7800 3.1030573808026225 -1.284000894721201 -2.0250626568182026 diff --git a/examples/PACKAGES/apip/in.surface.la.cons b/examples/PACKAGES/apip/in.surface.la.cons new file mode 100644 index 00000000000..38c42587b1c --- /dev/null +++ b/examples/PACKAGES/apip/in.surface.la.cons @@ -0,0 +1,90 @@ +################################################## +# parameters of the adaptive-precision potential # +################################################## +# We couple an EAM potential with an ACE potential. +variable eamfs_file string "Cu_300K_Immel_2023.eam.fs" +variable ace_file string "../../../potentials/Cu-PBE-core-rep.ace" +# The csp is used as detection mechanism for atoms of interest. +variable cspavg_lattice string "fcc" +# Thresholds between which the switching parameter changes from 1 to 0 based on the locally averaged (la) CSP. +variable cspavg_csp_lo equal 0.7 +variable cspavg_csp_hi equal 2.0 +# This range determines where the weighting function changes from 1 to 0. +variable cspavg_r_lo equal 4.0 +variable cspavg_r_hi equal 8.0 + + +## basic stuff +units metal +atom_style apip conservative # own atom style required for APIP +timestep 0.001 + +# copper surfaces at room temperature +#lattice fcc 3.615 +#region box block 0 10 0 10 0 25 units lattice +#region del block 0 10 0 10 10 15 units lattice +#create_box 1 box +#create_atoms 1 box +#mass 1 63.546 +#delete_atoms region del +#displace_atoms all random 0.028 0.028 0.028 42 units lattice +#velocity all create 300.0 42 +#write_data data.surface.la +read_data data.surface.la + + +fix nve all nve + +fix lambda_cspavg all lambda/la/csp/apip ${cspavg_csp_lo} ${cspavg_csp_hi} ${cspavg_r_lo} ${cspavg_r_hi} ${cspavg_lattice} #store_peratom 10 +pair_style hybrid/overlay eam/fs/apip pace/apip zero ${cspavg_r_hi} +pair_coeff * * eam/fs/apip ${eamfs_file} Cu +pair_coeff * * pace/apip ${ace_file} Cu +pair_coeff * * zero + +#fix lambda_cspavg all lambda/la/csp/apip ${cspavg_csp_lo} ${cspavg_csp_hi} ${cspavg_r_lo} ${cspavg_r_hi} ${cspavg_lattice} forces no #store_peratom 10 +#pair_style hybrid/overlay eam/fs zero ${cspavg_r_hi} +#pair_coeff * * eam/fs ${eamfs_file} Cu +#pair_coeff * * zero + +#fix lambda_cspavg all lambda/la/csp/apip ${cspavg_csp_lo} ${cspavg_csp_hi} ${cspavg_r_lo} ${cspavg_r_hi} ${cspavg_lattice} forces no #store_peratom 10 +#pair_style hybrid/overlay pace zero ${cspavg_r_hi} +#pair_coeff * * pace ${ace_file} Cu +#pair_coeff * * zero + +compute lambda all property/atom apip_lambda + + +# get statistics about lambda +variable flag_simple atom c_lambda==1 +variable flag_switch atom c_lambda<1&&c_lambda>0 +variable flag_complex atom c_lambda==0 +compute lambda_types all reduce sum v_flag_simple v_flag_switch v_flag_complex + + +thermo_style custom step temp etotal c_lambda_types[*] fnorm fmax +thermo 1 + +#dump 1 all custom 10 dump.surface.la.cons.* id type x y z c_lambda f_lambda_cspavg[*] proc + + +run 100 + +# dump atoms +#write_dump all custom dump.surface.la.* id type x y z c_lambda c_csp c_csp_norm c_csp_avg proc + +# restarting is possible +# As the conservative potential relies on the CSP-pairs to be constant, one needs a restart file that contains these CSP-pairs. + +#write_restart restart.surface.la.cons +#clear +#read_restart restart.surface.la.cons +#fix lambda_cspavg all lambda/la/csp/apip ${cspavg_csp_lo} ${cspavg_csp_hi} ${cspavg_r_lo} ${cspavg_r_hi} ${cspavg_lattice} +#pair_style hybrid/overlay eam/fs/apip pace/apip zero ${cspavg_r_hi} +#pair_coeff * * eam/fs/apip ${eamfs_file} Cu +#pair_coeff * * pace/apip ${ace_file} Cu +#pair_coeff * * zero +#fix nve all nve +#thermo_style custom step temp etotal fnorm fmax +#thermo 1 +#run 10 +#shell rm restart.surface.la.cons diff --git a/examples/PACKAGES/apip/in.surface.la.cons.balance b/examples/PACKAGES/apip/in.surface.la.cons.balance new file mode 100644 index 00000000000..a278cbe8248 --- /dev/null +++ b/examples/PACKAGES/apip/in.surface.la.cons.balance @@ -0,0 +1,71 @@ +################################################## +# parameters of the adaptive-precision potential # +################################################## +# We couple an EAM potential with an ACE potential. +variable eamfs_file string "Cu_300K_Immel_2023.eam.fs" +variable ace_file string "../../../potentials/Cu-PBE-core-rep.ace" +variable cspavg_lattice string "fcc" +# Thresholds between which the switching parameter changes from 1 to 0 based on the locally averaged (la) CSP. +variable cspavg_csp_lo equal 0.7 +variable cspavg_csp_hi equal 2.0 +# This range determines where the weighting function changes from 1 to 0. +variable cspavg_r_lo equal 4.0 +variable cspavg_r_hi equal 8.0 + + +## basic stuff +units metal +dimension 3 +boundary p p s +atom_style apip conservative # own atom style required for APIP +timestep 0.001 + +# copper surfaces at room temperature +read_data data.surface.balance + + +fix nve all nve +comm_style tiled + + +# Only the upper surface should be treated precisely. +# Thus, we create the group 'group_descriptor' for which the switching parameter is computed using fix lambda/la/csp/apip. +# Lambda = 1 is set for the remaining atoms, i.e., the atoms near the lower surface. +region descriptor block INF INF INF INF ${cspavg_r_hi} INF units box +group group_descriptor region descriptor + + +fix lambda_cspavg group_descriptor lambda/la/csp/apip ${cspavg_csp_lo} ${cspavg_csp_hi} ${cspavg_r_lo} ${cspavg_r_hi} ${cspavg_lattice} lambda_non_group fast +pair_style hybrid/overlay eam/fs/apip pace/apip zero ${cspavg_r_hi} +pair_coeff * * eam/fs/apip ${eamfs_file} Cu +pair_coeff * * pace/apip ${ace_file} Cu +pair_coeff * * zero + +# compute lambda per atom for the dump file +#compute lambda all property/atom apip_lambda + +# approximate computational load per atom +# The calculation of the switching parameter and the differentiation of the switching parameter are performed by the fix lambda/la/csp/apip. +# Only EAM and ACE are computed as pair styles. +# -> Use zero as constant time for the other two possible load sources. +fix weight_atom all atom_weight/apip 10 eam ace 0 0 all +variable myweight atom f_weight_atom + +# store weight in variable +fix property_atom all property/atom d_usedweight +## apply load balancing +## no load-balancing +#fix balance all balance 10 0.9 report weight time 1.0 weight store usedweight +## load balancing with times per atom per processor +#fix balance all balance 10 0.9 rcb weight time 1.0 weight store usedweight +## load balancing with an approximated load per atom by fix apip_atom_weight +fix balance all balance 10 0.9 rcb weight var myweight weight store usedweight + + +# output +#dump 1 all custom 10 dump.surface.la.cons.balance.* id type x y z c_lambda proc d_usedweight +thermo_style custom step f_weight_atom[1] f_weight_atom[2] spcpu +thermo 10 + + +run 100 diff --git a/examples/PACKAGES/apip/in.surface.la.nocons b/examples/PACKAGES/apip/in.surface.la.nocons new file mode 100644 index 00000000000..78a79880e83 --- /dev/null +++ b/examples/PACKAGES/apip/in.surface.la.nocons @@ -0,0 +1,69 @@ +################################################## +# parameters of the adaptive-precision potential # +################################################## +# We couple an EAM potential with an ACE potential. +variable eamfs_file string "Cu_300K_Immel_2023.eam.fs" +variable ace_file string "../../../potentials/Cu-PBE-core-rep.ace" +# The csp is used as detection mechanism for atoms of interest. +variable cspavg_lattice string "fcc" +# Thresholds between which the switching parameter changes from 1 to 0 based on the locally averaged (la) CSP. +variable cspavg_csp_lo equal 0.7 +variable cspavg_csp_hi equal 2.0 +# This range determines where the weighting function changes from 1 to 0. +variable cspavg_r_lo equal 4.0 +variable cspavg_r_hi equal 8.0 + + +## basic stuff +units metal +atom_style apip conservative # own atom style required for APIP +timestep 0.00001 + +# copper surfaces at room temperature +#lattice fcc 3.615 +#region box block 0 10 0 10 0 25 units lattice +#region del block 0 10 0 10 10 15 units lattice +#create_box 1 box +#create_atoms 1 box +#mass 1 63.546 +#delete_atoms region del +#displace_atoms all random 0.028 0.028 0.028 42 units lattice +#velocity all create 300.0 42 +#write_data data.surface.la +read_data data.surface.la + + +fix nve all nve + +# non-conservative potential due to CSP-pair changes +fix lambda_cspavg all lambda/la/csp/apip ${cspavg_csp_lo} ${cspavg_csp_hi} ${cspavg_r_lo} ${cspavg_r_hi} ${cspavg_lattice} csp_mode dynamic +pair_style hybrid/overlay eam/fs/apip pace/apip zero ${cspavg_r_hi} +pair_coeff * * eam/fs/apip ${eamfs_file} Cu +pair_coeff * * pace/apip ${ace_file} Cu +pair_coeff * * zero + + +# the total energy changes every time when there is a change in the csp pairs +thermo_style custom step etotal f_lambda_cspavg +thermo 1 +thermo_modify format 2 "%10.09f" colname 3 "#changedCSPpairs" + + +run 10 + +# restarting is possible + +#write_restart restart.surface.la.nocons +#clear +#read_restart restart.surface.la.nocons +#fix lambda_cspavg all lambda/la/csp/apip ${cspavg_csp_lo} ${cspavg_csp_hi} ${cspavg_r_lo} ${cspavg_r_hi} ${cspavg_lattice} csp_mode dynamic +#pair_style hybrid/overlay eam/fs/apip pace/apip zero ${cspavg_r_hi} +#pair_coeff * * eam/fs/apip ${eamfs_file} Cu +#pair_coeff * * pace/apip ${ace_file} Cu +#pair_coeff * * zero +#fix nve all nve +#thermo_style custom step etotal f_lambda_cspavg +#thermo_modify format 2 "%10.09f" colname 3 "#changedCSPpairs" +#thermo 1 +#run 10 +#shell rm restart.surface.la.nocons diff --git a/examples/PACKAGES/apip/log.10Dec25.surface.la.cons.ace.g++.1 b/examples/PACKAGES/apip/log.10Dec25.surface.la.cons.ace.g++.1 new file mode 100644 index 00000000000..a6103b7155a --- /dev/null +++ b/examples/PACKAGES/apip/log.10Dec25.surface.la.cons.ace.g++.1 @@ -0,0 +1,175 @@ +LAMMPS (10 Dec 2025 - Development - b6d2e3d6a9) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. + using 1 OpenMP thread(s) per MPI task +Reading data file ... + orthogonal box = (0 0 0) to (36.15 36.15 90.375) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 7800 atoms + reading velocities ... + 7800 velocities + read_data CPU = 0.026 seconds +ACE version: 2023.11.25 +Recursive evaluator is used +Loading ../../../potentials/Cu-PBE-core-rep.ace +Total number of basis functions + Cu: 16 (r=1) 726 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 8 8 19 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair pace, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair zero, perpetual, half/full from (1) + attributes: half, newton on, cut 10 + pair build: halffull/newton + stencil: none + bin: none + (3) fix lambda/la/csp/apip, perpetual + attributes: full, newton on, cut 10 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 38.4 | 38.4 | 38.4 Mbytes + Step Temp TotEng c_lambda_types[1] c_lambda_types[2] c_lambda_types[3] Fnorm Fmax + 0 300 -28016.414 6200 400 1200 74.421976 1.5932129 + 1 300.25157 -28016.414 6200 400 1200 74.387614 1.6207403 + 2 300.6794 -28016.415 6200 400 1200 74.307145 1.6437534 + 3 301.27995 -28016.415 6200 400 1200 74.181116 1.6621055 + 4 302.04772 -28016.416 6200 400 1200 74.010438 1.6756759 + 5 302.97532 -28016.416 6200 400 1200 73.796367 1.6843725 + 6 304.05355 -28016.417 6200 400 1200 73.540515 1.6881322 + 7 305.27143 -28016.418 6200 400 1200 73.244847 1.6869228 + 8 306.61639 -28016.418 6200 400 1200 72.911671 1.6807432 + 9 308.0743 -28016.419 6200 400 1200 72.54362 1.6815297 + 10 309.62969 -28016.42 6200 400 1200 72.14365 1.6887256 + 11 311.26583 -28016.422 6200 400 1200 71.715025 1.6908727 + 12 312.96494 -28016.423 6200 400 1200 71.261301 1.6879919 + 13 314.70834 -28016.424 6200 400 1200 70.786309 1.6801422 + 14 316.47661 -28016.425 6200 400 1200 70.294131 1.6674191 + 15 318.24982 -28016.426 6200 400 1200 69.789075 1.6499522 + 16 320.00771 -28016.428 6200 400 1200 69.275648 1.6279021 + 17 321.72983 -28016.429 6200 400 1200 68.758521 1.601457 + 18 323.39583 -28016.43 6200 400 1200 68.24249 1.5708486 + 19 324.98557 -28016.431 6200 400 1200 67.732441 1.56645 + 20 326.47935 -28016.433 6200 400 1200 67.233303 1.5572714 + 21 327.85812 -28016.434 6200 400 1200 66.749994 1.5433791 + 22 329.10359 -28016.435 6200 400 1200 66.287367 1.524871 + 23 330.19847 -28016.436 6200 400 1200 65.850157 1.5018767 + 24 331.1266 -28016.437 6200 400 1200 65.442924 1.4745548 + 25 331.87312 -28016.438 6200 400 1200 65.06999 1.4493804 + 26 332.42459 -28016.438 6200 400 1200 64.735378 1.4834339 + 27 332.76911 -28016.439 6200 400 1200 64.442756 1.5148475 + 28 332.89648 -28016.439 6200 400 1200 64.195372 1.5433818 + 29 332.79822 -28016.44 6200 400 1200 63.996014 1.5688056 + 30 332.46774 -28016.44 6200 400 1200 63.846953 1.5908994 + 31 331.90031 -28016.44 6200 400 1200 63.749914 1.6094574 + 32 331.09319 -28016.44 6200 400 1200 63.706044 1.6242908 + 33 330.04558 -28016.44 6200 400 1200 63.715885 1.6352299 + 34 328.75872 -28016.44 6200 400 1200 63.779372 1.642126 + 35 327.2358 -28016.44 6200 400 1200 63.895841 1.6448535 + 36 325.48201 -28016.439 6200 400 1200 64.064035 1.6433113 + 37 323.50443 -28016.439 6200 400 1200 64.282133 1.6374242 + 38 321.31203 -28016.438 6200 400 1200 64.547781 1.6271433 + 39 318.91559 -28016.437 6200 400 1200 64.858138 1.6124461 + 40 316.32757 -28016.436 6200 400 1200 65.209918 1.5933369 + 41 313.56206 -28016.435 6200 400 1200 65.59946 1.5698462 + 42 310.63462 -28016.434 6200 400 1200 66.022773 1.5420296 + 43 307.56219 -28016.433 6200 400 1200 66.475604 1.5099672 + 44 304.3629 -28016.432 6200 400 1200 66.953493 1.485483 + 45 301.05596 -28016.43 6200 400 1200 67.451832 1.4979817 + 46 297.66148 -28016.429 6200 400 1200 67.965931 1.507327 + 47 294.20029 -28016.428 6200 400 1200 68.491072 1.5323038 + 48 290.69379 -28016.426 6200 400 1200 69.022555 1.567945 + 49 287.16373 -28016.425 6200 400 1200 69.555739 1.5999804 + 50 283.63207 -28016.424 6200 400 1200 70.086109 1.6283071 + 51 280.12077 -28016.422 6200 400 1200 70.609293 1.6528348 + 52 276.65162 -28016.421 6200 400 1200 71.121116 1.6734874 + 53 273.24602 -28016.42 6200 400 1200 71.617627 1.6902039 + 54 269.92488 -28016.418 6200 400 1200 72.095109 1.726004 + 55 266.70836 -28016.417 6200 400 1200 72.55013 1.7586895 + 56 263.6158 -28016.416 6200 400 1200 72.979541 1.7962232 + 57 260.66549 -28016.415 6200 400 1200 73.380491 1.8316148 + 58 257.87459 -28016.414 6200 400 1200 73.750443 1.862607 + 59 255.25898 -28016.413 6200 400 1200 74.087194 1.8890848 + 60 252.83314 -28016.412 6200 400 1200 74.388857 1.9109533 + 61 250.61008 -28016.412 6200 400 1200 74.653882 1.9281399 + 62 248.60123 -28016.411 6200 400 1200 74.881041 1.9405952 + 63 246.81642 -28016.41 6200 400 1200 75.069432 1.9482942 + 64 245.26377 -28016.41 6200 400 1200 75.218475 1.9512368 + 65 243.94974 -28016.41 6200 400 1200 75.32789 1.9494482 + 66 242.87904 -28016.41 6200 400 1200 75.397695 1.9899409 + 67 242.05468 -28016.409 6200 400 1200 75.428194 2.0310029 + 68 241.47801 -28016.41 6200 400 1200 75.419951 2.0665544 + 69 241.14866 -28016.41 6200 400 1200 75.373791 2.0963777 + 70 241.06472 -28016.41 6200 400 1200 75.290767 2.1202949 + 71 241.22266 -28016.41 6200 400 1200 75.172142 2.1381709 + 72 241.61753 -28016.411 6200 400 1200 75.019375 2.1499155 + 73 242.24293 -28016.411 6200 400 1200 74.834103 2.1554855 + 74 243.0912 -28016.412 6200 400 1200 74.618114 2.1548847 + 75 244.15342 -28016.412 6200 400 1200 74.37333 2.1481642 + 76 245.41959 -28016.413 6200 400 1200 74.101792 2.1354207 + 77 246.87867 -28016.414 6200 400 1200 73.80564 2.1167953 + 78 248.51876 -28016.414 6200 400 1200 73.487084 2.0924691 + 79 250.32714 -28016.415 6200 400 1200 73.148395 2.0626614 + 80 252.29043 -28016.416 6200 400 1200 72.791899 2.0276244 + 81 254.39465 -28016.417 6200 400 1200 72.419946 1.9876397 + 82 256.6254 -28016.418 6200 400 1200 72.034901 1.9430127 + 83 258.96788 -28016.419 6200 400 1200 71.63913 1.8940678 + 84 261.40707 -28016.42 6200 400 1200 71.234989 1.8411438 + 85 263.92776 -28016.42 6200 400 1200 70.82482 1.7845885 + 86 266.51471 -28016.421 6200 400 1200 70.41094 1.724754 + 87 269.15268 -28016.422 6200 400 1200 69.995627 1.7221058 + 88 271.82656 -28016.423 6200 400 1200 69.581114 1.7284802 + 89 274.52142 -28016.424 6200 400 1200 69.169581 1.7314504 + 90 277.2226 -28016.425 6200 400 1200 68.763161 1.7386784 + 91 279.9158 -28016.426 6200 400 1200 68.363922 1.7665344 + 92 282.58709 -28016.427 6200 400 1200 67.973872 1.78994 + 93 285.22305 -28016.427 6200 400 1200 67.594942 1.8088476 + 94 287.81074 -28016.428 6200 400 1200 67.228982 1.823237 + 95 290.33784 -28016.429 6200 400 1200 66.877759 1.8331153 + 96 292.79264 -28016.429 6200 400 1200 66.542958 1.8385168 + 97 295.1641 -28016.43 6200 400 1200 66.226155 1.8395013 + 98 297.44189 -28016.43 6200 400 1200 65.928833 1.8361527 + 99 299.61644 -28016.431 6200 400 1200 65.652362 1.8285768 + 100 301.67897 -28016.431 6200 400 1200 65.39799 1.8168992 +Loop time of 171.497 on 1 procs for 100 steps with 7800 atoms + +Performance: 0.050 ns/day, 476.382 hours/ns, 0.583 timesteps/s, 4.548 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 167.6 | 167.6 | 167.6 | 0.0 | 97.73 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.011647 | 0.011647 | 0.011647 | 0.0 | 0.01 +Output | 0.034092 | 0.034092 | 0.034092 | 0.0 | 0.02 +Modify | 3.845 | 3.845 | 3.845 | 0.0 | 2.24 +Other | | 0.003536 | | | 0.00 + +Nlocal: 7800 ave 7800 max 7800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 16224 ave 16224 max 16224 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.33708e+06 ave 1.33708e+06 max 1.33708e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 2.67415e+06 ave 2.67415e+06 max 2.67415e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2674154 +Ave neighs/atom = 342.84026 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:02:53 diff --git a/examples/PACKAGES/apip/log.10Dec25.surface.la.cons.ap.g++.1 b/examples/PACKAGES/apip/log.10Dec25.surface.la.cons.ap.g++.1 new file mode 100644 index 00000000000..2b59ee6c564 --- /dev/null +++ b/examples/PACKAGES/apip/log.10Dec25.surface.la.cons.ap.g++.1 @@ -0,0 +1,182 @@ +LAMMPS (10 Dec 2025 - Development - b6d2e3d6a9) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. + using 1 OpenMP thread(s) per MPI task +Reading data file ... + orthogonal box = (0 0 0) to (36.15 36.15 90.375) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 7800 atoms + reading velocities ... + 7800 velocities + read_data CPU = 0.026 seconds +ACE version: 2023.11.25 +Recursive evaluator is used by ACE +Loading ../../../potentials/Cu-PBE-core-rep.ace +Total number of basis functions + Cu: 16 (r=1) 726 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 8 8 19 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair eam/fs/apip, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair pace/apip, perpetual, trim from (4) + attributes: full, newton on, cut 9.4 + pair build: trim + stencil: none + bin: none + (3) pair zero, perpetual, half/full from (1) + attributes: half, newton on, cut 10 + pair build: halffull/newton + stencil: none + bin: none + (4) fix lambda/la/csp/apip, perpetual + attributes: full, newton on, cut 10 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 + eam/apip : compute potential energies for local-averaging forces + pace/apip : compute potential energies for local-averaging forces +Per MPI rank memory allocation (min/avg/max) = 48.68 | 48.68 | 48.68 Mbytes + Step Temp TotEng c_lambda_types[1] c_lambda_types[2] c_lambda_types[3] Fnorm Fmax + 0 300 -27986.578 6200 400 1200 78.274475 1.8980813 + 1 300.25293 -27986.578 6200 400 1200 78.238781 1.8831771 + 2 300.75801 -27986.578 6200 400 1200 78.145001 1.8820248 + 3 301.5106 -27986.578 6200 400 1200 77.993844 1.9040086 + 4 302.50339 -27986.579 6200 400 1200 77.786489 1.9215781 + 5 303.72645 -27986.58 6200 400 1200 77.524582 1.9346929 + 6 305.16732 -27986.581 6200 400 1200 77.210243 1.9433336 + 7 306.81117 -27986.582 6200 400 1200 76.846044 1.9475015 + 8 308.6409 -27986.583 6200 400 1200 76.435017 1.9472182 + 9 310.63733 -27986.584 6200 400 1200 75.980639 1.9425249 + 10 312.7794 -27986.586 6200 400 1200 75.486819 1.933481 + 11 315.04438 -27986.587 6200 400 1200 74.957889 1.920163 + 12 317.40806 -27986.589 6200 400 1200 74.398581 1.902663 + 13 319.84503 -27986.591 6200 400 1200 73.814011 1.8810866 + 14 322.32892 -27986.592 6200 400 1200 73.20965 1.8764121 + 15 324.83263 -27986.594 6200 400 1200 72.591297 1.8794931 + 16 327.32862 -27986.596 6200 400 1200 71.965037 1.8788545 + 17 329.7892 -27986.598 6200 400 1200 71.337206 1.8744881 + 18 332.18673 -27986.599 6200 400 1200 70.714341 1.8664012 + 19 334.49397 -27986.601 6200 400 1200 70.103122 1.8546161 + 20 336.68426 -27986.603 6200 400 1200 69.510308 1.839169 + 21 338.73185 -27986.604 6200 400 1200 68.942672 1.8201093 + 22 340.61211 -27986.606 6200 400 1200 68.406918 1.7974984 + 23 342.30175 -27986.607 6200 400 1200 67.909594 1.7714082 + 24 343.77909 -27986.609 6200 400 1200 67.456999 1.7419197 + 25 345.02425 -27986.61 6200 400 1200 67.055086 1.709122 + 26 346.01934 -27986.611 6200 400 1200 66.70936 1.6731107 + 27 346.74866 -27986.612 6200 400 1200 66.42477 1.6339868 + 28 347.19883 -27986.612 6200 400 1200 66.205617 1.5987156 + 29 347.35899 -27986.613 6200 400 1200 66.055445 1.6300944 + 30 347.22085 -27986.613 6200 400 1200 65.976966 1.6577065 + 31 346.77886 -27986.614 6200 400 1200 65.971985 1.6813013 + 32 346.03025 -27986.614 6200 400 1200 66.041337 1.70065 + 33 344.97507 -27986.613 6200 400 1200 66.184859 1.7155483 + 34 343.61628 -27986.613 6200 400 1200 66.401368 1.7258186 + 35 341.95966 -27986.613 6200 400 1200 66.688678 1.7313125 + 36 340.01385 -27986.612 6200 400 1200 67.043631 1.7319118 + 37 337.79026 -27986.611 6200 400 1200 67.46215 1.7275298 + 38 335.30299 -27986.61 6200 400 1200 67.939331 1.7181117 + 39 332.56868 -27986.609 6200 400 1200 68.469526 1.7281403 + 40 329.60639 -27986.608 6200 400 1200 69.046454 1.7621444 + 41 326.43741 -27986.606 6200 400 1200 69.663334 1.7908907 + 42 323.08502 -27986.605 6200 400 1200 70.313 1.8141159 + 43 319.57428 -27986.603 6200 400 1200 70.988041 1.8316005 + 44 315.93175 -27986.601 6200 400 1200 71.680916 1.8431745 + 45 312.18523 -27986.6 6200 400 1200 72.384079 1.8562671 + 46 308.36344 -27986.598 6200 400 1200 73.090102 1.8621482 + 47 304.49569 -27986.596 6200 400 1200 73.791768 1.8605815 + 48 300.61162 -27986.594 6200 400 1200 74.48216 1.8517236 + 49 296.74084 -27986.592 6200 400 1200 75.15474 1.8491245 + 50 292.91262 -27986.591 6200 400 1200 75.803409 1.8595339 + 51 289.1556 -27986.589 6200 400 1200 76.422567 1.8641131 + 52 285.4975 -27986.587 6200 400 1200 77.007133 1.8940429 + 53 281.96481 -27986.586 6200 400 1200 77.552581 1.9481856 + 54 278.5826 -27986.584 6200 400 1200 78.054948 1.9971091 + 55 275.37424 -27986.583 6200 400 1200 78.510842 2.0405793 + 56 272.36121 -27986.582 6200 400 1200 78.917432 2.0783904 + 57 269.56297 -27986.58 6200 400 1200 79.272439 2.110368 + 58 266.99674 -27986.58 6200 400 1200 79.574124 2.1363712 + 59 264.67746 -27986.579 6200 400 1200 79.821265 2.1562954 + 60 262.61769 -27986.578 6200 400 1200 80.013129 2.1700731 + 61 260.82752 -27986.578 6200 400 1200 80.149447 2.1776754 + 62 259.31462 -27986.577 6200 400 1200 80.230393 2.179112 + 63 258.08419 -27986.577 6200 400 1200 80.256549 2.1744315 + 64 257.13899 -27986.577 6200 400 1200 80.22888 2.1637202 + 65 256.47946 -27986.577 6200 400 1200 80.148703 2.156281 + 66 256.10374 -27986.577 6200 400 1200 80.017658 2.1973459 + 67 256.00778 -27986.578 6200 400 1200 79.837682 2.2318924 + 68 256.18549 -27986.578 6200 400 1200 79.61098 2.2596916 + 69 256.62884 -27986.579 6200 400 1200 79.339988 2.2805677 + 70 257.32802 -27986.579 6200 400 1200 79.02735 2.294401 + 71 258.27161 -27986.58 6200 400 1200 78.675886 2.3011306 + 72 259.44671 -27986.581 6200 400 1200 78.288572 2.3007549 + 73 260.83915 -27986.582 6200 400 1200 77.868497 2.2933316 + 74 262.43364 -27986.583 6200 400 1200 77.418853 2.2789758 + 75 264.21395 -27986.583 6200 400 1200 76.942892 2.2578575 + 76 266.1631 -27986.584 6200 400 1200 76.443912 2.2301976 + 77 268.26348 -27986.585 6200 400 1200 75.925226 2.1962637 + 78 270.49707 -27986.587 6200 400 1200 75.390147 2.1563639 + 79 272.84558 -27986.588 6200 400 1200 74.841961 2.1108415 + 80 275.29056 -27986.589 6200 400 1200 74.283908 2.0600683 + 81 277.81362 -27986.59 6200 400 1200 73.71917 2.007457 + 82 280.39647 -27986.591 6200 400 1200 73.150851 2.015068 + 83 283.02113 -27986.592 6200 400 1200 72.581973 2.0164027 + 84 285.66997 -27986.592 6200 400 1200 72.015459 2.0115115 + 85 288.32584 -27986.593 6200 400 1200 71.454124 2.0004915 + 86 290.97217 -27986.594 6200 400 1200 70.900679 1.9834853 + 87 293.59301 -27986.595 6200 400 1200 70.357708 1.9606786 + 88 296.17314 -27986.596 6200 400 1200 69.827669 1.9322977 + 89 298.69811 -27986.596 6200 400 1200 69.312906 1.8986054 + 90 301.15431 -27986.597 6200 400 1200 68.815629 1.8976535 + 91 303.52895 -27986.598 6200 400 1200 68.337922 1.9178026 + 92 305.81018 -27986.598 6200 400 1200 67.881737 1.9325365 + 93 307.98707 -27986.599 6200 400 1200 67.448897 1.9418532 + 94 310.04962 -27986.599 6200 400 1200 67.041092 1.9457893 + 95 311.9888 -27986.599 6200 400 1200 66.659873 1.944418 + 96 313.79657 -27986.6 6200 400 1200 66.30665 1.9378477 + 97 315.46584 -27986.6 6200 400 1200 65.982695 1.9262185 + 98 316.99053 -27986.6 6200 400 1200 65.689133 1.9096994 + 99 318.36553 -27986.6 6200 400 1200 65.426927 1.8884842 + 100 319.58668 -27986.6 6200 400 1200 65.196892 1.862788 +Loop time of 41.9481 on 1 procs for 100 steps with 7800 atoms + +Performance: 0.206 ns/day, 116.523 hours/ns, 2.384 timesteps/s, 18.594 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 30.282 | 30.282 | 30.282 | 0.0 | 72.19 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.011403 | 0.011403 | 0.011403 | 0.0 | 0.03 +Output | 0.034758 | 0.034758 | 0.034758 | 0.0 | 0.08 +Modify | 11.616 | 11.616 | 11.616 | 0.0 | 27.69 +Other | | 0.003527 | | | 0.01 + +Nlocal: 7800 ave 7800 max 7800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 16224 ave 16224 max 16224 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.33708e+06 ave 1.33708e+06 max 1.33708e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 2.67415e+06 ave 2.67415e+06 max 2.67415e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2674154 +Ave neighs/atom = 342.84026 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:42 diff --git a/examples/PACKAGES/apip/log.10Dec25.surface.la.cons.balance.myweight.g++.4 b/examples/PACKAGES/apip/log.10Dec25.surface.la.cons.balance.myweight.g++.4 new file mode 100644 index 00000000000..3823fdca937 --- /dev/null +++ b/examples/PACKAGES/apip/log.10Dec25.surface.la.cons.balance.myweight.g++.4 @@ -0,0 +1,98 @@ +LAMMPS (10 Dec 2025 - Development - b6d2e3d6a9) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. + using 1 OpenMP thread(s) per MPI task +Reading data file ... + orthogonal box = (0 0 -1.1656272) to (36.15 36.15 362.81506) + 1 by 1 by 4 MPI processor grid + reading atoms ... + 40200 atoms + reading velocities ... + 40200 velocities + read_data CPU = 0.129 seconds +39199 atoms in group group_descriptor +ACE version: 2023.11.25 +Recursive evaluator is used by ACE +Loading ../../../potentials/Cu-PBE-core-rep.ace +Total number of basis functions + Cu: 16 (r=1) 726 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +atomic load lambda: + fast potential: extract eam/apip:time_per_atom + precise potential: extract pace/apip:time_per_atom + lambda_input: const 0 + lambda: const 0 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 8 8 73 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair eam/fs/apip, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair pace/apip, perpetual, trim from (4) + attributes: full, newton on, cut 9.4 + pair build: trim + stencil: none + bin: none + (3) pair zero, perpetual, half/full from (1) + attributes: half, newton on, cut 10 + pair build: halffull/newton + stencil: none + bin: none + (4) fix lambda/la/csp/apip, perpetual + attributes: full, newton on, cut 10 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 + eam/apip : compute potential energies for local-averaging forces + pace/apip : compute potential energies for local-averaging forces +Per MPI rank memory allocation (min/avg/max) = 59.11 | 60 | 60.71 Mbytes + Step f_weight_atom[1] f_weight_atom[2] S/CPU + 0 0 0 0 + 10 2.2013714e-06 0.00020155159 2.6080048 + 20 3.223275e-06 0.00028961811 2.8605574 + 30 3.2840343e-06 0.0002908175 2.8302698 + 40 3.343088e-06 0.00029438038 2.8224037 + 50 3.3934804e-06 0.00029625801 2.7982938 + 60 3.4720269e-06 0.00030490703 2.7268649 + 70 3.5769193e-06 0.00030517056 2.6737501 + 80 3.6806971e-06 0.00030875112 2.6683909 + 90 3.6071468e-06 0.00030038182 2.7012983 + 100 3.6112812e-06 0.00030106137 2.685669 +Loop time of 36.5604 on 4 procs for 100 steps with 40200 atoms + +Performance: 0.236 ns/day, 101.557 hours/ns, 2.735 timesteps/s, 109.955 katom-step/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 8.7814 | 9.1819 | 10.266 | 20.7 | 25.11 +Neigh | 1.9207 | 1.9353 | 1.9539 | 0.9 | 5.29 +Comm | 0.48979 | 0.98182 | 2.0906 | 65.4 | 2.69 +Output | 0.00017308 | 0.00041613 | 0.00057683 | 0.0 | 0.00 +Modify | 23.579 | 24.443 | 25.32 | 16.4 | 66.86 +Other | | 0.01764 | | | 0.05 + +Nlocal: 10050 ave 10498 max 9734 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Nghost: 34271 ave 34587 max 33823 min +Histogram: 1 0 0 0 1 0 0 0 1 1 +Neighs: 1.77282e+06 ave 1.85258e+06 max 1.7173e+06 min +Histogram: 1 1 0 0 1 0 0 0 0 1 +FullNghs: 3.54563e+06 ave 3.70371e+06 max 3.43319e+06 min +Histogram: 1 1 0 0 0 1 0 0 0 1 + +Total # of neighbors = 14182536 +Ave neighs/atom = 352.7994 +Neighbor list builds = 10 +Dangerous builds = 0 +Total wall time: 0:00:37 diff --git a/examples/PACKAGES/apip/log.10Dec25.surface.la.cons.balance.none.g++.4 b/examples/PACKAGES/apip/log.10Dec25.surface.la.cons.balance.none.g++.4 new file mode 100644 index 00000000000..e28bbbbfc12 --- /dev/null +++ b/examples/PACKAGES/apip/log.10Dec25.surface.la.cons.balance.none.g++.4 @@ -0,0 +1,98 @@ +LAMMPS (10 Dec 2025 - Development - b6d2e3d6a9) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. + using 1 OpenMP thread(s) per MPI task +Reading data file ... + orthogonal box = (0 0 -1.1656272) to (36.15 36.15 362.81506) + 1 by 1 by 4 MPI processor grid + reading atoms ... + 40200 atoms + reading velocities ... + 40200 velocities + read_data CPU = 0.132 seconds +39199 atoms in group group_descriptor +ACE version: 2023.11.25 +Recursive evaluator is used by ACE +Loading ../../../potentials/Cu-PBE-core-rep.ace +Total number of basis functions + Cu: 16 (r=1) 726 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +atomic load lambda: + fast potential: extract eam/apip:time_per_atom + precise potential: extract pace/apip:time_per_atom + lambda_input: const 0 + lambda: const 0 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 8 8 73 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair eam/fs/apip, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair pace/apip, perpetual, trim from (4) + attributes: full, newton on, cut 9.4 + pair build: trim + stencil: none + bin: none + (3) pair zero, perpetual, half/full from (1) + attributes: half, newton on, cut 10 + pair build: halffull/newton + stencil: none + bin: none + (4) fix lambda/la/csp/apip, perpetual + attributes: full, newton on, cut 10 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 + eam/apip : compute potential energies for local-averaging forces + pace/apip : compute potential energies for local-averaging forces +Per MPI rank memory allocation (min/avg/max) = 59.01 | 60.08 | 61.35 Mbytes + Step f_weight_atom[1] f_weight_atom[2] S/CPU + 0 0 0 0 + 10 2.2128357e-06 0.00021032807 2.435227 + 20 2.8069524e-06 0.00027017815 2.0210591 + 30 2.8447577e-06 0.00027178424 2.0040427 + 40 2.8511147e-06 0.00027271553 1.999452 + 50 2.8912584e-06 0.00027393897 1.9865938 + 60 2.8996167e-06 0.00027510545 1.9787146 + 70 2.9258309e-06 0.00027539582 1.9724373 + 80 2.9412965e-06 0.00027665466 1.965132 + 90 2.9679576e-06 0.00027882916 1.9521923 + 100 2.9604478e-06 0.00027871963 1.9496617 +Loop time of 49.5433 on 4 procs for 100 steps with 40200 atoms + +Performance: 0.174 ns/day, 137.620 hours/ns, 2.018 timesteps/s, 81.141 katom-step/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.8086 | 8.2449 | 24.34 | 323.6 | 16.64 +Neigh | 1.7461 | 1.7926 | 1.8472 | 3.2 | 3.62 +Comm | 0.055638 | 5.6723 | 21.605 | 386.4 | 11.45 +Output | 0.00020455 | 0.00030652 | 0.00041421 | 0.0 | 0.00 +Modify | 22.742 | 33.819 | 44.7 | 185.2 | 68.26 +Other | | 0.01409 | | | 0.03 + +Nlocal: 10050 ave 10169 max 10000 min +Histogram: 2 1 0 0 0 0 0 0 0 1 +Nghost: 18059 ave 19279 max 16908 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 1.77282e+06 ave 1.82762e+06 max 1.69559e+06 min +Histogram: 1 0 0 0 0 1 0 1 0 1 +FullNghs: 3.54563e+06 ave 3.65319e+06 max 3.46439e+06 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 14182536 +Ave neighs/atom = 352.7994 +Neighbor list builds = 10 +Dangerous builds = 0 +Total wall time: 0:00:50 diff --git a/examples/PACKAGES/apip/log.10Dec25.surface.la.cons.balance.time.g++.4 b/examples/PACKAGES/apip/log.10Dec25.surface.la.cons.balance.time.g++.4 new file mode 100644 index 00000000000..d9782394819 --- /dev/null +++ b/examples/PACKAGES/apip/log.10Dec25.surface.la.cons.balance.time.g++.4 @@ -0,0 +1,98 @@ +LAMMPS (10 Dec 2025 - Development - b6d2e3d6a9) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. + using 1 OpenMP thread(s) per MPI task +Reading data file ... + orthogonal box = (0 0 -1.1656272) to (36.15 36.15 362.81506) + 1 by 1 by 4 MPI processor grid + reading atoms ... + 40200 atoms + reading velocities ... + 40200 velocities + read_data CPU = 0.131 seconds +39199 atoms in group group_descriptor +ACE version: 2023.11.25 +Recursive evaluator is used by ACE +Loading ../../../potentials/Cu-PBE-core-rep.ace +Total number of basis functions + Cu: 16 (r=1) 726 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +atomic load lambda: + fast potential: extract eam/apip:time_per_atom + precise potential: extract pace/apip:time_per_atom + lambda_input: const 0 + lambda: const 0 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 8 8 73 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair eam/fs/apip, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair pace/apip, perpetual, trim from (4) + attributes: full, newton on, cut 9.4 + pair build: trim + stencil: none + bin: none + (3) pair zero, perpetual, half/full from (1) + attributes: half, newton on, cut 10 + pair build: halffull/newton + stencil: none + bin: none + (4) fix lambda/la/csp/apip, perpetual + attributes: full, newton on, cut 10 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 + eam/apip : compute potential energies for local-averaging forces + pace/apip : compute potential energies for local-averaging forces +Per MPI rank memory allocation (min/avg/max) = 59.11 | 60 | 60.71 Mbytes + Step f_weight_atom[1] f_weight_atom[2] S/CPU + 0 0 0 0 + 10 2.2634254e-06 0.00020803094 2.2787768 + 20 2.9374688e-06 0.00026948627 1.6273149 + 30 3.025992e-06 0.00028370403 1.5605454 + 40 3.1120189e-06 0.00028591609 1.499248 + 50 3.148595e-06 0.00028778808 1.500137 + 60 3.1271043e-06 0.00028919184 1.4952346 + 70 3.1645534e-06 0.00029098491 1.6071937 + 80 3.4123129e-06 0.00030764466 2.6578337 + 90 3.237844e-06 0.00027660666 1.8496897 + 100 3.3062203e-06 0.000279718 1.6094939 +Loop time of 58.5694 on 4 procs for 100 steps with 40200 atoms + +Performance: 0.148 ns/day, 162.693 hours/ns, 1.707 timesteps/s, 68.637 katom-step/s +99.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.7417 | 8.6756 | 15.877 | 146.0 | 14.81 +Neigh | 0.65303 | 1.8671 | 3.5715 | 92.0 | 3.19 +Comm | 3.8965 | 11.647 | 18.885 | 209.5 | 19.89 +Output | 0.00041135 | 0.0095601 | 0.035018 | 15.0 | 0.02 +Modify | 23.038 | 36.28 | 46.102 | 160.1 | 61.94 +Other | | 0.09017 | | | 0.15 + +Nlocal: 10050 ave 21023 max 1745 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 17718.8 ave 32313 max 5741 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 1.77282e+06 ave 3.75106e+06 max 271375 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +FullNghs: 3.54563e+06 ave 7.42743e+06 max 578519 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 14182536 +Ave neighs/atom = 352.7994 +Neighbor list builds = 10 +Dangerous builds = 0 +Total wall time: 0:00:59 diff --git a/examples/PACKAGES/apip/log.10Dec25.surface.la.cons.eam.g++.1 b/examples/PACKAGES/apip/log.10Dec25.surface.la.cons.eam.g++.1 new file mode 100644 index 00000000000..71d5f15824d --- /dev/null +++ b/examples/PACKAGES/apip/log.10Dec25.surface.la.cons.eam.g++.1 @@ -0,0 +1,169 @@ +LAMMPS (10 Dec 2025 - Development - b6d2e3d6a9) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. + using 1 OpenMP thread(s) per MPI task +Reading data file ... + orthogonal box = (0 0 0) to (36.15 36.15 90.375) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 7800 atoms + reading velocities ... + 7800 velocities + read_data CPU = 0.026 seconds +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 8 8 19 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair eam/fs, perpetual, half/full from (3) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair zero, perpetual, half/full from (3) + attributes: half, newton on, cut 10 + pair build: halffull/newton + stencil: none + bin: none + (3) fix lambda/la/csp/apip, perpetual + attributes: full, newton on, cut 10 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 0.001 +Per MPI rank memory allocation (min/avg/max) = 33.36 | 33.36 | 33.36 Mbytes + Step Temp TotEng c_lambda_types[1] c_lambda_types[2] c_lambda_types[3] Fnorm Fmax + 0 300 -28067.939 6200 400 1200 77.911905 1.7133729 + 1 300.28708 -28067.939 6200 400 1200 77.869584 1.7444026 + 2 300.81033 -28067.94 6200 400 1200 77.767566 1.7701596 + 3 301.56504 -28067.94 6200 400 1200 77.606605 1.7904687 + 4 302.54384 -28067.941 6200 400 1200 77.387932 1.8051893 + 5 303.73683 -28067.942 6200 400 1200 77.113258 1.8142175 + 6 305.13164 -28067.942 6200 400 1200 76.784763 1.8174882 + 7 306.71359 -28067.944 6200 400 1200 76.40509 1.814976 + 8 308.4658 -28067.945 6200 400 1200 75.977337 1.8066954 + 9 310.36941 -28067.946 6200 400 1200 75.505043 1.7927011 + 10 312.40374 -28067.947 6200 400 1200 74.992172 1.7774997 + 11 314.54652 -28067.949 6200 400 1200 74.443095 1.7773446 + 12 316.77414 -28067.95 6200 400 1200 73.86257 1.7714697 + 13 319.06185 -28067.952 6200 400 1200 73.255715 1.7599817 + 14 321.38405 -28067.954 6200 400 1200 72.627976 1.7430326 + 15 323.71452 -28067.955 6200 400 1200 71.985096 1.7208163 + 16 326.02672 -28067.957 6200 400 1200 71.333069 1.6935634 + 17 328.29403 -28067.959 6200 400 1200 70.6781 1.6615364 + 18 330.49004 -28067.96 6200 400 1200 70.026549 1.6454288 + 19 332.58876 -28067.962 6200 400 1200 69.384872 1.6350039 + 20 334.56495 -28067.963 6200 400 1200 68.759561 1.6191856 + 21 336.3943 -28067.965 6200 400 1200 68.157069 1.598099 + 22 338.05372 -28067.966 6200 400 1200 67.583736 1.5813505 + 23 339.52149 -28067.967 6200 400 1200 67.045709 1.5625064 + 24 340.77754 -28067.968 6200 400 1200 66.548856 1.5401434 + 25 341.8036 -28067.969 6200 400 1200 66.098677 1.5144146 + 26 342.58335 -28067.97 6200 400 1200 65.700224 1.525749 + 27 343.10263 -28067.971 6200 400 1200 65.358012 1.5638395 + 28 343.34951 -28067.971 6200 400 1200 65.075941 1.5987161 + 29 343.3144 -28067.972 6200 400 1200 64.85723 1.6300949 + 30 342.99018 -28067.972 6200 400 1200 64.70435 1.6577068 + 31 342.37223 -28067.972 6200 400 1200 64.618984 1.6813015 + 32 341.45845 -28067.972 6200 400 1200 64.601992 1.7006501 + 33 340.24933 -28067.972 6200 400 1200 64.653401 1.7155482 + 34 338.74788 -28067.972 6200 400 1200 64.772404 1.7258183 + 35 336.95965 -28067.971 6200 400 1200 64.957386 1.731312 + 36 334.89264 -28067.97 6200 400 1200 65.205957 1.731911 + 37 332.55727 -28067.97 6200 400 1200 65.515008 1.7275287 + 38 329.96625 -28067.969 6200 400 1200 65.880772 1.7181104 + 39 327.13445 -28067.968 6200 400 1200 66.298903 1.7036336 + 40 324.07883 -28067.966 6200 400 1200 66.764555 1.6841087 + 41 320.81821 -28067.965 6200 400 1200 67.272468 1.6595787 + 42 317.37316 -28067.964 6200 400 1200 67.817057 1.6301173 + 43 313.7658 -28067.962 6200 400 1200 68.392494 1.5958272 + 44 310.01956 -28067.961 6200 400 1200 68.992798 1.6389433 + 45 306.15904 -28067.959 6200 400 1200 69.611909 1.6813626 + 46 302.20972 -28067.957 6200 400 1200 70.243766 1.7195768 + 47 298.19779 -28067.956 6200 400 1200 70.882372 1.7534505 + 48 294.14987 -28067.954 6200 400 1200 71.52186 1.7828631 + 49 290.0928 -28067.952 6200 400 1200 72.156543 1.8077107 + 50 286.05339 -28067.951 6200 400 1200 72.780967 1.8279074 + 51 282.05818 -28067.949 6200 400 1200 73.38995 1.8433865 + 52 278.13323 -28067.947 6200 400 1200 73.978625 1.8541021 + 53 274.30387 -28067.946 6200 400 1200 74.542462 1.8600293 + 54 270.59448 -28067.945 6200 400 1200 75.077301 1.9032263 + 55 267.02831 -28067.943 6200 400 1200 75.579371 1.9473542 + 56 263.6273 -28067.942 6200 400 1200 76.045302 1.9864721 + 57 260.41184 -28067.941 6200 400 1200 76.472142 2.0203972 + 58 257.4007 -28067.94 6200 400 1200 76.857361 2.0489726 + 59 254.61085 -28067.939 6200 400 1200 77.198854 2.0720696 + 60 252.05734 -28067.938 6200 400 1200 77.494942 2.0895908 + 61 249.75322 -28067.937 6200 400 1200 77.744364 2.1014716 + 62 247.70947 -28067.937 6200 400 1200 77.946276 2.1076819 + 63 245.93496 -28067.936 6200 400 1200 78.100231 2.1082265 + 64 244.4364 -28067.936 6200 400 1200 78.206174 2.1089755 + 65 243.21837 -28067.936 6200 400 1200 78.264417 2.156281 + 66 242.28332 -28067.936 6200 400 1200 78.275628 2.1973459 + 67 241.63161 -28067.936 6200 400 1200 78.240803 2.2318924 + 68 241.26157 -28067.936 6200 400 1200 78.161247 2.2596916 + 69 241.16959 -28067.937 6200 400 1200 78.038548 2.2805677 + 70 241.35018 -28067.937 6200 400 1200 77.874554 2.294401 + 71 241.79612 -28067.938 6200 400 1200 77.671341 2.3011306 + 72 242.49853 -28067.938 6200 400 1200 77.431193 2.3007549 + 73 243.44703 -28067.939 6200 400 1200 77.156573 2.2933316 + 74 244.62986 -28067.94 6200 400 1200 76.850093 2.2789758 + 75 246.03404 -28067.941 6200 400 1200 76.514493 2.2578575 + 76 247.64548 -28067.941 6200 400 1200 76.152613 2.2301976 + 77 249.44914 -28067.942 6200 400 1200 75.76737 2.1962637 + 78 251.4292 -28067.943 6200 400 1200 75.361736 2.1563639 + 79 253.56918 -28067.944 6200 400 1200 74.938711 2.1108415 + 80 255.85207 -28067.945 6200 400 1200 74.501313 2.0600683 + 81 258.26051 -28067.947 6200 400 1200 74.052549 2.0044383 + 82 260.77687 -28067.948 6200 400 1200 73.595403 1.944361 + 83 263.38343 -28067.949 6200 400 1200 73.132822 1.8802555 + 84 266.06247 -28067.95 6200 400 1200 72.667696 1.812544 + 85 268.79638 -28067.951 6200 400 1200 72.20285 1.741647 + 86 271.56779 -28067.952 6200 400 1200 71.741033 1.7166921 + 87 274.35965 -28067.953 6200 400 1200 71.284902 1.7580568 + 88 277.15535 -28067.954 6200 400 1200 70.837019 1.7947076 + 89 279.93874 -28067.955 6200 400 1200 70.39984 1.8264954 + 90 282.69431 -28067.955 6200 400 1200 69.975707 1.8533029 + 91 285.40716 -28067.956 6200 400 1200 69.56684 1.8750471 + 92 288.06314 -28067.957 6200 400 1200 69.175334 1.8916786 + 93 290.64885 -28067.958 6200 400 1200 68.803149 1.903183 + 94 293.15172 -28067.958 6200 400 1200 68.452103 1.9095795 + 95 295.56008 -28067.959 6200 400 1200 68.12387 1.9109203 + 96 297.86314 -28067.96 6200 400 1200 67.819968 1.9072886 + 97 300.05107 -28067.96 6200 400 1200 67.541756 1.8987967 + 98 302.11501 -28067.961 6200 400 1200 67.290425 1.8855831 + 99 304.04711 -28067.961 6200 400 1200 67.066991 1.8678102 + 100 305.84054 -28067.961 6200 400 1200 66.87229 1.8456603 +Loop time of 4.82423 on 1 procs for 100 steps with 7800 atoms + +Performance: 1.791 ns/day, 13.401 hours/ns, 20.729 timesteps/s, 161.684 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.0501 | 1.0501 | 1.0501 | 0.0 | 21.77 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0089955 | 0.0089955 | 0.0089955 | 0.0 | 0.19 +Output | 0.032598 | 0.032598 | 0.032598 | 0.0 | 0.68 +Modify | 3.729 | 3.729 | 3.729 | 0.0 | 77.30 +Other | | 0.003478 | | | 0.07 + +Nlocal: 7800 ave 7800 max 7800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 16224 ave 16224 max 16224 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.33708e+06 ave 1.33708e+06 max 1.33708e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 2.67415e+06 ave 2.67415e+06 max 2.67415e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2674154 +Ave neighs/atom = 342.84026 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:04 diff --git a/examples/PACKAGES/apip/log.10Dec25.surface.la.nocons.g++.1 b/examples/PACKAGES/apip/log.10Dec25.surface.la.nocons.g++.1 new file mode 100644 index 00000000000..a3aa5352203 --- /dev/null +++ b/examples/PACKAGES/apip/log.10Dec25.surface.la.nocons.g++.1 @@ -0,0 +1,92 @@ +LAMMPS (10 Dec 2025 - Development - b6d2e3d6a9) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. + using 1 OpenMP thread(s) per MPI task +Reading data file ... + orthogonal box = (0 0 0) to (36.15 36.15 90.375) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 7800 atoms + reading velocities ... + 7800 velocities + read_data CPU = 0.025 seconds +ACE version: 2023.11.25 +Recursive evaluator is used by ACE +Loading ../../../potentials/Cu-PBE-core-rep.ace +Total number of basis functions + Cu: 16 (r=1) 726 (r>1) +Mapping LAMMPS atom type #1(Cu) -> ACE species type #0 +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 8 8 19 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair eam/fs/apip, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair pace/apip, perpetual, trim from (4) + attributes: full, newton on, cut 9.4 + pair build: trim + stencil: none + bin: none + (3) pair zero, perpetual, half/full from (1) + attributes: half, newton on, cut 10 + pair build: halffull/newton + stencil: none + bin: none + (4) fix lambda/la/csp/apip, perpetual + attributes: full, newton on, cut 10 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : metal + Current step : 0 + Time step : 1e-05 + eam/apip : compute potential energies for local-averaging forces + pace/apip : compute potential energies for local-averaging forces +Per MPI rank memory allocation (min/avg/max) = 48.56 | 48.56 | 48.56 Mbytes + Step TotEng #changedCSPpairs + 0 -27986.577608414 0 + 1 -27986.577608414 0 + 2 -27986.577608415 0 + 3 -27986.577608415 0 + 4 -27986.577608414 0 + 5 -27986.577608414 0 + 6 -27986.577608442 1 + 7 -27986.577608442 1 + 8 -27986.577608441 1 + 9 -27986.577608441 1 + 10 -27986.577620830 2 +Loop time of 4.51964 on 1 procs for 10 steps with 7800 atoms + +Performance: 0.002 ns/day, 12554.548 hours/ns, 2.213 timesteps/s, 17.258 katom-step/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.0352 | 3.0352 | 3.0352 | 0.0 | 67.16 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0011403 | 0.0011403 | 0.0011403 | 0.0 | 0.03 +Output | 0.00031791 | 0.00031791 | 0.00031791 | 0.0 | 0.01 +Modify | 1.4826 | 1.4826 | 1.4826 | 0.0 | 32.80 +Other | | 0.0003573 | | | 0.01 + +Nlocal: 7800 ave 7800 max 7800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 16224 ave 16224 max 16224 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.33708e+06 ave 1.33708e+06 max 1.33708e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 2.67415e+06 ave 2.67415e+06 max 2.67415e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2674154 +Ave neighs/atom = 342.84026 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:05 diff --git a/src/.gitignore b/src/.gitignore index 6db98f8c431..b6da4da02e2 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -138,6 +138,8 @@ /atom_vec_apip.h /fix_lambda_apip.cpp /fix_lambda_apip.h +/fix_lambda_la_csp_apip.cpp +/fix_lambda_la_csp_apip.h /fix_lambda_thermostat_apip.cpp /fix_lambda_thermostat_apip.h /pair_lambda_input_apip.cpp diff --git a/src/APIP/README b/src/APIP/README index 72ca5a5a085..a259bd96830 100644 --- a/src/APIP/README +++ b/src/APIP/README @@ -1,8 +1,10 @@ -The APIP package is based on the paper: +The APIP package is based on the papers: David Immel, Ralf Drautz, Godehard Sutmann; Adaptive-precision potentials for large-scale atomistic simulations. J. Chem. Phys. 14 March 2025; 162 (11): 114119. https://doi.org/10.1063/5.0245877 -Example of how to use an adaptive-precision potential is provided in examples/PACKAGES/APIP . +David Immel, Ralf Drautz, Godehard Sutmann; Conservative adaptive-precision interatomic potentials. arXiv:2512.07693. https://doi.org/10.48550/arXiv.2512.07693 + +Examples of how to use an adaptive-precision potential are provided in examples/PACKAGES/APIP . The pair_style pace/apip requires the installation of lib/pace of the ML-PACE package. The installation of lib/pace is described in the LAMMPS manual diff --git a/src/APIP/atom_vec_apip.cpp b/src/APIP/atom_vec_apip.cpp index a746dfbcb4f..b1db8aed91e 100644 --- a/src/APIP/atom_vec_apip.cpp +++ b/src/APIP/atom_vec_apip.cpp @@ -14,6 +14,7 @@ #include "atom_vec_apip.h" #include "atom.h" +#include "error.h" #include using namespace LAMMPS_NS; @@ -27,42 +28,81 @@ AtomVecApip::AtomVecApip(LAMMPS *lmp) : AtomVec(lmp) forceclearflag = 1; atom->apip_lambda_flag = 1; - atom->apip_lambda_input_flag = 1; - atom->apip_lambda_input_ta_flag = 1; - atom->apip_lambda_const_flag = 1; atom->apip_lambda_required_flag = 1; atom->apip_e_fast_flag = 1; atom->apip_e_precise_flag = 1; - atom->apip_f_const_lambda_flag = 1; - atom->apip_f_dyn_lambda_flag = 1; // strings with peratom variables to include in each AtomVec method // strings cannot contain fields in corresponding AtomVec default strings // order of fields in a string does not matter // except: fields_data_atom & fields_data_vel must match data file - // The full list of fields is in atom_vec.cpp - fields_copy = {"apip_lambda", "apip_lambda_required", "apip_lambda_input", "apip_lambda_input_ta", - "apip_lambda_const"}; - fields_comm = {"apip_lambda", "apip_lambda_required", "apip_lambda_input_ta", - "apip_lambda_const"}; fields_comm_vel = {}; - fields_border = {"apip_lambda", "apip_lambda_required", "apip_lambda_input_ta", - "apip_lambda_const"}; fields_border_vel = {}; - fields_exchange = {"apip_lambda", "apip_lambda_required", "apip_lambda_input_ta", - "apip_lambda_const"}; - fields_restart = {"apip_lambda", "apip_lambda_required", "apip_lambda_input", - "apip_lambda_input_ta", "apip_lambda_const"}; fields_create = {}; - fields_grow = { - "apip_lambda", "apip_lambda_required", "apip_lambda_input", - "apip_lambda_input_ta", "apip_lambda_const", "apip_e_fast", - "apip_e_precise", "apip_f_const_lambda", "apip_f_dyn_lambda"}; // allocates memory - fields_reverse = {"apip_f_const_lambda", - "apip_f_dyn_lambda"}; // communication of force after calculation fields_data_atom = {"id", "type", "x"}; fields_data_vel = {"id", "v"}; + // the remaining flags are set in process_args + + // setup fields in process_args + mode_flag = MODE_THERMOSTAT; +} + +void AtomVecApip::process_args(int narg, char **arg) +{ + + if (narg > 1) + error->all(FLERR, "Invalid atom_style apip command"); + else if (narg == 1) { + if (strcmp(arg[0], "thermostat") == 0) + mode_flag = MODE_THERMOSTAT; + else if (strcmp(arg[0], "conservative") == 0) + mode_flag = MODE_CONS; + else + error->all(FLERR, "unknown argument {}", arg[0]); + } + + if (mode_flag == MODE_THERMOSTAT) { + atom->apip_lambda_input_flag = 1; + atom->apip_lambda_input_ta_flag = 1; + atom->apip_lambda_const_flag = 1; + atom->apip_f_const_lambda_flag = 1; + atom->apip_f_dyn_lambda_flag = 1; + + // The full list of fields is in atom_vec.cpp + fields_copy = {"apip_lambda", "apip_lambda_required", "apip_lambda_input", + "apip_lambda_input_ta", "apip_lambda_const"}; + fields_comm = {"apip_lambda", "apip_lambda_required", "apip_lambda_input_ta", + "apip_lambda_const"}; + fields_border = {"apip_lambda", "apip_lambda_required", "apip_lambda_input_ta", + "apip_lambda_const"}; + fields_exchange = {"apip_lambda", "apip_lambda_required", "apip_lambda_input_ta", + "apip_lambda_const"}; + fields_restart = {"apip_lambda", "apip_lambda_required", "apip_lambda_input", + "apip_lambda_input_ta", "apip_lambda_const"}; + fields_grow = { + "apip_lambda", "apip_lambda_required", "apip_lambda_input", + "apip_lambda_input_ta", "apip_lambda_const", "apip_e_fast", + "apip_e_precise", "apip_f_const_lambda", "apip_f_dyn_lambda"}; // allocates memory + fields_reverse = {"apip_f_const_lambda", + "apip_f_dyn_lambda"}; // communication of force after calculation + + } else if (mode_flag == MODE_CONS) { + // strings with peratom variables to include in each AtomVec method + // strings cannot contain fields in corresponding AtomVec default strings + // order of fields in a string does not matter + // except: fields_data_atom & fields_data_vel must match data file + + // The full list of fields is in atom_vec.cpp + fields_copy = {"apip_lambda", "apip_lambda_required"}; + fields_comm = {"apip_lambda", "apip_lambda_required"}; + fields_border = {"apip_lambda", "apip_lambda_required"}; + fields_exchange = {"apip_lambda", "apip_lambda_required"}; + fields_restart = {"apip_lambda", "apip_lambda_required"}; + fields_grow = {"apip_lambda", "apip_lambda_required", "apip_e_fast", + "apip_e_precise"}; // allocates memory + fields_reverse = {}; // communication of force after calculation + } setup_fields(); } @@ -76,13 +116,15 @@ void AtomVecApip::grow_pointers() { apip_lambda = atom->apip_lambda; apip_lambda_required = atom->apip_lambda_required; - apip_lambda_input = atom->apip_lambda_input; - apip_lambda_input_ta = atom->apip_lambda_input_ta; - apip_lambda_const = atom->apip_lambda_const; apip_e_fast = atom->apip_e_fast; apip_e_precise = atom->apip_e_precise; - apip_f_const_lambda = atom->apip_f_const_lambda; - apip_f_dyn_lambda = atom->apip_f_dyn_lambda; + if (mode_flag == MODE_THERMOSTAT) { + apip_lambda_input = atom->apip_lambda_input; + apip_lambda_input_ta = atom->apip_lambda_input_ta; + apip_lambda_const = atom->apip_lambda_const; + apip_f_const_lambda = atom->apip_f_const_lambda; + apip_f_dyn_lambda = atom->apip_f_dyn_lambda; + } } /* ---------------------------------------------------------------------- @@ -93,18 +135,20 @@ void AtomVecApip::grow_pointers() void AtomVecApip::data_atom_post(int ilocal) { apip_lambda[ilocal] = 0; - apip_lambda_const[ilocal] = 0; apip_lambda_required[ilocal] = ApipLambdaRequired::UNKNOWN; - apip_lambda_input[ilocal] = 0; - apip_lambda_input_ta[ilocal] = 0; apip_e_fast[ilocal] = 0; apip_e_precise[ilocal] = 0; - apip_f_const_lambda[ilocal][0] = 0; - apip_f_const_lambda[ilocal][1] = 0; - apip_f_const_lambda[ilocal][2] = 0; - apip_f_dyn_lambda[ilocal][0] = 0; - apip_f_dyn_lambda[ilocal][1] = 0; - apip_f_dyn_lambda[ilocal][2] = 0; + if (mode_flag == MODE_THERMOSTAT) { + apip_lambda_const[ilocal] = 0; + apip_lambda_input[ilocal] = 0; + apip_lambda_input_ta[ilocal] = 0; + apip_f_const_lambda[ilocal][0] = 0; + apip_f_const_lambda[ilocal][1] = 0; + apip_f_const_lambda[ilocal][2] = 0; + apip_f_dyn_lambda[ilocal][0] = 0; + apip_f_dyn_lambda[ilocal][1] = 0; + apip_f_dyn_lambda[ilocal][2] = 0; + } } /* ---------------------------------------------------------------------- @@ -116,7 +160,9 @@ void AtomVecApip::data_atom_post(int ilocal) void AtomVecApip::force_clear(int n, size_t nbytes) { - memset(&apip_f_const_lambda[n][0], 0, 3 * nbytes); - memset(&apip_f_dyn_lambda[n][0], 0, 3 * nbytes); + if (mode_flag == MODE_THERMOSTAT) { + memset(&apip_f_const_lambda[n][0], 0, 3 * nbytes); + memset(&apip_f_dyn_lambda[n][0], 0, 3 * nbytes); + } memset(&apip_lambda_required[n], 0, nbytes / sizeof(double) * sizeof(int)); } diff --git a/src/APIP/atom_vec_apip.h b/src/APIP/atom_vec_apip.h index 50408c6de7b..fc68af999c2 100644 --- a/src/APIP/atom_vec_apip.h +++ b/src/APIP/atom_vec_apip.h @@ -28,6 +28,7 @@ class AtomVecApip : public AtomVec { public: AtomVecApip(class LAMMPS *); + void process_args(int, char **) override; void grow_pointers() override; void force_clear(int, size_t) override; @@ -37,6 +38,9 @@ class AtomVecApip : public AtomVec { double *apip_lambda, *apip_lambda_input, *apip_lambda_const, *apip_lambda_input_ta, *apip_e_fast, *apip_e_precise, **apip_f_const_lambda, **apip_f_dyn_lambda; int *apip_lambda_required; + + enum { MODE_THERMOSTAT, MODE_CONS }; + int mode_flag; }; #ifndef LMP_ATOM_APIP_LAMBDA_REQUIRED diff --git a/src/APIP/fix_lambda_apip.cpp b/src/APIP/fix_lambda_apip.cpp index 026294a4a81..a3e8ae07c92 100644 --- a/src/APIP/fix_lambda_apip.cpp +++ b/src/APIP/fix_lambda_apip.cpp @@ -156,15 +156,13 @@ FixLambdaAPIP::FixLambdaAPIP(LAMMPS *lmp, int narg, char **arg) : "group_ignore_lambda_input should be used to prevent the calculation of " "lambda_input for atoms that are in the groups group_fast and group_precise."); - if (!atom->apip_lambda_const_flag) { + if (!atom->apip_lambda_const_flag) error->all(FLERR, "fix lambda requires atomic style with lambda_const."); - } - if (!atom->apip_lambda_flag) { - error->all(FLERR, "fix lambda requires atomic style with lambda."); - } - if (!atom->apip_lambda_input_flag) { + if (!atom->apip_lambda_flag) error->all(FLERR, "fix lambda requires atomic style with lambda."); + if (!atom->apip_lambda_input_flag) error->all(FLERR, "fix lambda requires atomic style with lambda_input."); - } + if (!atom->apip_lambda_input_ta_flag) + error->all(FLERR, "fix lambda requires atomic style with lambda_input_ta."); comm_forward = 2; // up to two doubles per atom comm_forward_flag = FORWARD_TA; diff --git a/src/APIP/fix_lambda_la_csp_apip.cpp b/src/APIP/fix_lambda_la_csp_apip.cpp new file mode 100644 index 00000000000..b12604d3858 --- /dev/null +++ b/src/APIP/fix_lambda_la_csp_apip.cpp @@ -0,0 +1,1408 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#include "fix_lambda_la_csp_apip.h" + +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "error.h" +#include "fix_store_atom.h" +#include "force.h" +#include "math_const.h" +#include "memory.h" +#include "modify.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "pair.h" +#include "update.h" + +#include +#include + +using namespace LAMMPS_NS; +using namespace FixConst; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +FixLambdaLACSPAPIP::FixLambdaLACSPAPIP(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), ngh_pairs(nullptr), list(nullptr), distsq(nullptr), nearest(nullptr), + fixstore_la_avg(nullptr), fixstore_la_inp(nullptr), fixstore_la_norm(nullptr), + fixstore_pairs(nullptr), f_lambda(nullptr), prefactor1(nullptr), prefactor2(nullptr) +{ + comm_reverse = 2; + comm_forward = 2; + comm_forward_flag = FORWARD_INP_LAMBDA; + restart_global = 1; + + prefactor1_size = prefactor2_size = ngh_pairs_size = 0; + maxneigh = 0; + + store_stats = false; + + // set defaults + cut_lo = cut_hi = -1; + threshold_lo = threshold_hi = -1; + lambda_non_group = 1; // fast + const_ngh_flag = true; + calculate_forces_flag = true; + csp_cutsq = 25; + + tags_stored = false; + counter_changed_csp_nghs = 0; + + if (narg < 8) error->all(FLERR, "fix lambda/la/csp/apip requires five arguments"); + + threshold_lo = utils::numeric(FLERR, arg[3], false, lmp); + threshold_hi = utils::numeric(FLERR, arg[4], false, lmp); + threshold_width = threshold_hi - threshold_lo; + + cut_lo = utils::numeric(FLERR, arg[5], false, lmp); + cut_hi = utils::numeric(FLERR, arg[6], false, lmp); + cut_width = cut_hi - cut_lo; + cut_hi_sq = cut_hi * cut_hi; + + if (strcmp(arg[7], "fcc") == 0) + nnn = 12; + else if (strcmp(arg[7], "bcc") == 0) + nnn = 14; + else + nnn = utils::inumeric(FLERR, arg[7], false, lmp); + + for (int i = 8; i < narg; i++) { + if (strcmp(arg[i], "csp_mode") == 0) { + if (i + 1 == narg) + error->all(FLERR, + "the csp_mode option of fix lambda/la/csp/apip requires an additional argument"); + if (strcmp(arg[i + 1], "dynamic") == 0) + const_ngh_flag = false; + else if (strcmp(arg[i + 1], "static") == 0) + const_ngh_flag = true; + else + error->all(FLERR, "expected dynamic or static instead of {}", arg[i + 1]); + i++; + } else if (strcmp(arg[i], "csp_cut") == 0) { + if (i + 1 == narg) + error->all(FLERR, + "the csp_cut option of fix lambda/la/csp/apip requires an additional argument"); + csp_cutsq = pow(utils::numeric(FLERR, arg[i + 1], false, lmp), 2); + i++; + } else if (strcmp(arg[i], "forces") == 0) { + if (i + 1 == narg) + error->all(FLERR, + "the forces option of fix lambda/la/csp/apip requires an additional argument"); + calculate_forces_flag = utils::logical(FLERR, arg[i + 1], false, lmp); + i++; + } else if (strcmp(arg[i], "lambda_non_group") == 0) { + if (i + 1 == narg) + error->all(FLERR, + "the lambda_non_group option of fix lambda/la/csp/apip requires an additional " + "argument"); + if (strcmp(arg[i + 1], "fast") == 0) + lambda_non_group = 1; + else if (strcmp(arg[i + 1], "precise") == 0) + lambda_non_group = 0; + else + lambda_non_group = utils::numeric(FLERR, arg[i + 1], false, lmp); + i++; + } else if (strcmp(arg[i], "store_peratom") == 0) { + if (i + 1 == narg) + error->all( + FLERR, + "the store_stats option of fix lambda/la/csp/apip requires an additional argument"); + peratom_freq = utils::inumeric(FLERR, arg[i + 1], false, lmp); + if (peratom_freq <= 0) error->all(FLERR, "store_peratom frequency needs to be positive."); + i++; + } else { + error->all(FLERR, "unknown argument {}", arg[i]); + } + } + + // verify arguments + if (cut_lo > cut_hi || cut_lo < 0) error->all(FLERR, "0 <= cut_lo <= cut_hi required"); + if (threshold_lo > threshold_hi || threshold_lo < 0) + error->all(FLERR, "0 <= threshold_lo <= threshold_hi required"); + if (lambda_non_group < 0 || lambda_non_group > 1) + error->all(FLERR, "0 <= lambda_non_group <= 1 required"); + if (!const_ngh_flag) { + scalar_flag = 1; + extscalar = 1; + } + + cutsq_combined = csp_cutsq > cut_hi_sq ? csp_cutsq : cut_hi_sq; + + if (calculate_forces_flag) { virial_global_flag = virial_peratom_flag = thermo_virial = 1; } + + if (!atom->apip_lambda_flag) { + error->all(FLERR, "fix lambda/la/csp/apip requires atomic style with lambda."); + } + + if (peratom_freq > 0) { + store_stats = true; + peratom_flag = 1; + size_peratom_cols = 5; + + size_f_lambda = atom->nlocal; + memory->create(f_lambda, size_f_lambda, size_peratom_cols, "pair:lambda:la:csp:apip:f:lambda"); + array_atom = f_lambda; + for (int i = 0; i < atom->nlocal; i++) { + for (int j = 0; j < size_peratom_cols; j++) f_lambda[i][j] = 0; + } + } +} + +/* ---------------------------------------------------------------------- */ + +FixLambdaLACSPAPIP::~FixLambdaLACSPAPIP() +{ + memory->destroy(ngh_pairs); + if (store_stats) memory->destroy(f_lambda); + memory->destroy(distsq); + memory->destroy(nearest); + memory->destroy(prefactor1); + memory->destroy(prefactor2); + if (fixstore_pairs && modify->nfix) modify->delete_fix(fixstore_pairs->id); + if (fixstore_la_avg && modify->nfix) modify->delete_fix(fixstore_la_avg->id); + if (fixstore_la_inp && modify->nfix) modify->delete_fix(fixstore_la_inp->id); + if (fixstore_la_norm && modify->nfix) modify->delete_fix(fixstore_la_norm->id); + fixstore_pairs = fixstore_la_avg = fixstore_la_inp = fixstore_la_norm = nullptr; +} + +/** + * allocate per-particle storage for the last ngh_pairs + * fix could already be allocated if fix lambda/la/csp/apip is re-specified + */ + +void FixLambdaLACSPAPIP::post_constructor() +{ + // 1. CSP pairs + std::string cmd; + cmd = id; + cmd += "LAST_CSP_NGH_PAIR"; + + // delete existing fix store if existing + fixstore_pairs = dynamic_cast(modify->get_fix_by_id(cmd)); + // check nfix in case all fixes have already been deleted + if (fixstore_pairs && modify->nfix) modify->delete_fix(fixstore_pairs->id); + fixstore_pairs = nullptr; + + char str_values[40]; + sprintf(str_values, "%d", nnn); + + // arguments of peratom: + cmd += " all STORE/ATOM "; + cmd += str_values; // n1 + cmd += " 0 0 1"; // n2 gflag rflag + fixstore_pairs = dynamic_cast(modify->add_fix(cmd)); + + // do not carry the CSP-pairs with atoms during normal atom migration yet + // activate after the CSP-pairs are calculated + fixstore_pairs->disable = 1; + + // 2. local averaging data + cmd = id; + cmd += "LA_INP"; + fixstore_la_inp = dynamic_cast(modify->get_fix_by_id(cmd)); + if (fixstore_la_inp && modify->nfix) modify->delete_fix(fixstore_la_inp->id); + fixstore_la_inp = nullptr; + cmd += " all STORE/ATOM 1 0 1 0"; + fixstore_la_inp = dynamic_cast(modify->add_fix(cmd)); + + cmd = id; + cmd += "LA_NORM"; + fixstore_la_norm = dynamic_cast(modify->get_fix_by_id(cmd)); + if (fixstore_la_norm && modify->nfix) modify->delete_fix(fixstore_la_norm->id); + fixstore_la_norm = nullptr; + cmd += " all STORE/ATOM 1 0 1 0"; + fixstore_la_norm = dynamic_cast(modify->add_fix(cmd)); + + cmd = id; + cmd += "LA_AVG"; + fixstore_la_avg = dynamic_cast(modify->get_fix_by_id(cmd)); + if (fixstore_la_avg && modify->nfix) modify->delete_fix(fixstore_la_avg->id); + fixstore_la_avg = nullptr; + cmd += " all STORE/ATOM 1 0 1 0"; + fixstore_la_avg = dynamic_cast(modify->add_fix(cmd)); +} + +/* ---------------------------------------------------------------------- */ + +int FixLambdaLACSPAPIP::setmask() +{ + int mask = 0; + mask |= PRE_FORCE; + mask |= POST_NEIGHBOR; + mask |= PRE_REVERSE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixLambdaLACSPAPIP::init() +{ + // full neighbour list for thermostating + auto *req = neighbor->add_request(this, NeighConst::REQ_FULL); + req->set_cutoff(sqrt(cutsq_combined)); + + if (atom->tag_enable == 0) error->all(FLERR, "fix lambda/la/csp/apip requires atom IDs"); + + // only one fix lambda/la/csp/apip + int count = 0; + for (int i = 0; i < modify->nfix; i++) { + if (strcmp(modify->fix[i]->style, "lambda/la/csp/apip") == 0) count++; + } + if (count > 1) error->all(FLERR, "More than one fix lambda/la/csp/apip."); + + if (force->pair->cutforce < cut_hi) + error->all(FLERR, "cutoff of potential ({}) smaller than cutoff of weighting function ({})", + force->pair->cutforce, cut_hi); + if (force->pair->cutforce * force->pair->cutforce < csp_cutsq) + error->all(FLERR, "cutoff of potential ({}) smaller than cutoff of the CSP ({})", + force->pair->cutforce, sqrt(csp_cutsq)); + + if (strcmp(atom->atom_style, "apip")) + error->all(FLERR, "fix lambda/la/csp/apip requires atom style apip"); +} + +/** + * Init neighbor list. + */ + +void FixLambdaLACSPAPIP::init_list(int /*id*/, NeighList *ptr) +{ + list = ptr; +} + +/** + * Build atom map if required. + */ + +void FixLambdaLACSPAPIP::setup_post_neighbor() +{ + if (const_ngh_flag && atom->map_style == Atom::MAP_NONE) { + atom->map_init(); + atom->map_set(); + } +} + +/** + * Rebuild atom map if required. + */ + +void FixLambdaLACSPAPIP::post_neighbor() +{ + if (atom->map_style != Atom::MAP_NONE) { + atom->map_init(); + atom->map_set(); + } +} + +/** + * Compute lambda, csp, csp_avg, csp_norm for all local atoms. + */ + +void FixLambdaLACSPAPIP::setup_pre_force(int vflag) +{ + if (!const_ngh_flag || !tags_stored) + pre_force_dyn_pairs(); + else + pre_force_const_pairs(); + + comm_forward_flag = FORWARD_INP_LAMBDA; + comm->forward_comm(this); +} + +void FixLambdaLACSPAPIP::pre_force(int /*vflag*/) +{ + if (const_ngh_flag) + pre_force_const_pairs(); + else + pre_force_dyn_pairs(); + + comm_forward_flag = FORWARD_INP_LAMBDA; + comm->forward_comm(this); +} + +/** + * Compute lambda, csp, csp_avg, csp_norm for all local atoms with dynamic neighbour pairs. + */ + +void FixLambdaLACSPAPIP::pre_force_dyn_pairs() +{ + int i, j, k, ii, jj, kk, n_nearest, n_pairs, inum, jnum; + int *ilist, *jlist, *numneigh, **firstneigh, *mask; + double xtmp, ytmp, ztmp, delx, dely, delz, rsq, value, weight; + double *lambda, *csp, *csp_avg, *csp_norm; + + tagint *tag = atom->tag; + + mask = atom->mask; + lambda = atom->apip_lambda; + csp = fixstore_la_inp->vstore; + csp_avg = fixstore_la_avg->vstore; + csp_norm = fixstore_la_norm->vstore; + + int nlocal = atom->nlocal; + int nmax = atom->nmax; + + // grow ngh_pairs array if necessary + + if (atom->nlocal > ngh_pairs_size) { + memory->destroy(ngh_pairs); + ngh_pairs_size = atom->nlocal; + memory->create(ngh_pairs, ngh_pairs_size, nnn, "fix_lambda_la_csp_apip:ngh_pairs"); + } + + double **stored_tags = fixstore_pairs->astore; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // npairs = number of unique pairs + + int nhalf = nnn / 2; + int npairs = nnn * (nnn - 1) / 2; + auto *pairs_value = new double[npairs]; + auto *pairs_j = new int[npairs]; + auto *pairs_k = new int[npairs]; + auto *pairs_index = new int[npairs]; + auto *pairs_used_now = new CSPpairAPIP[nhalf]; + auto *pairs_used_prev = new CSPpairAPIP[nhalf]; + + // compute centro-symmetry parameter for each atom in group + + double **x = atom->x; + + // zero values + for (i = 0; i < nlocal; i++) csp[i] = 0; + for (i = 0; i < nmax; i++) csp_norm[i] = csp_avg[i] = 0; + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + + // 1. compute csp[i] + + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + // ensure distsq and nearest arrays are long enough + + if (jnum > maxneigh) { + memory->destroy(distsq); + memory->destroy(nearest); + maxneigh = jnum; + memory->create(distsq, maxneigh, "lambda:la:csp:apip:distsq"); + memory->create(nearest, maxneigh, "lambda:la:csp:apip:nearest"); + } + + // loop over list of all neighbors within force cutoff + // distsq[] = distance sq to each + // nearest[] = atom indices of neighbors + + n_nearest = 0; + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + if (rsq < cutsq_combined) { + distsq[n_nearest] = rsq; + nearest[n_nearest++] = j; + } + } + + if (n_nearest < nnn) { + error->all(FLERR, "Atom has only {} neighbours, but {} are required to calculate the CSP.", + n_nearest, nnn); + } + + // store nnn nearest neighs in 1st nnn locations of distsq and nearest + + select2(nnn, n_nearest, distsq, nearest); + + // R = Ri + Rj for each of npairs i,j pairs among nnn neighbors + // pairs = squared length of each R + + n_pairs = 0; + for (j = 0; j < nnn; j++) { + jj = nearest[j]; + for (k = j + 1; k < nnn; k++) { + kk = nearest[k]; + delx = x[jj][0] + x[kk][0] - 2.0 * xtmp; + dely = x[jj][1] + x[kk][1] - 2.0 * ytmp; + delz = x[jj][2] + x[kk][2] - 2.0 * ztmp; + pairs_value[n_pairs] = delx * delx + dely * dely + delz * delz; + pairs_j[n_pairs] = jj; + pairs_k[n_pairs] = kk; + pairs_index[n_pairs++] = n_pairs; + } + } + + // store nhalf smallest pair distances in 1st nhalf locations of pairs + + select2(nhalf, npairs, pairs_value, pairs_index); + + // centrosymmetry = sum of nhalf smallest squared values + // compute csp with detected neighbour pairs + value = 0.0; + for (j = 0; j < nhalf; j++) { + value += pairs_value[j]; + // store used neighbor pairs + ngh_pairs[i][j] = pairs_j[pairs_index[j]]; + ngh_pairs[i][j + nhalf] = pairs_k[pairs_index[j]]; + + // get new tags + pairs_used_now[j] = CSPpairAPIP(tag[ngh_pairs[i][j]], tag[ngh_pairs[i][j + nhalf]]); + } + + csp[i] = value; + + // get previous tags + if (tags_stored) { + for (j = 0; j < nhalf; j++) { + pairs_used_prev[j] = + CSPpairAPIP((tagint) stored_tags[i][j], (tagint) stored_tags[i][j + nhalf]); + } + + // sort tag arrays + std::sort(pairs_used_now, pairs_used_now + nhalf); + std::sort(pairs_used_prev, pairs_used_prev + nhalf); + + // count number of different pairs + for (j = 0; j < nhalf; j++) { + if (pairs_used_now[j] != pairs_used_prev[j]) { + counter_changed_csp_nghs++; + break; + } + } + } + + // store current tags + for (j = 0; j < nnn; j++) { stored_tags[i][j] = tag[ngh_pairs[i][j]]; } + + // 2. compute csp avg + // csp_avg_i += csp_i * w(r_ij) + // csp_norm_i += w(r_ij) + + // own particle + weight = weighting_function_poly(0); + csp_avg[i] += value * weight; + csp_norm[i] += weight; + + // neighbouring particles + for (j = 0; j < n_nearest; j++) { + if (distsq[j] <= cut_hi_sq) { + weight = weighting_function_poly(sqrt(distsq[j])); + jj = nearest[j]; + csp_avg[jj] += value * weight; + csp_norm[jj] += weight; + } + } + } + tags_stored = true; + + // carry the CSP-pairs with atoms during normal atom migration + fixstore_pairs->disable = 0; + + // reverse communication of csp_norm and csp_avgs of ghost atoms + comm->reverse_comm(this); + + for (i = 0; i < nlocal; i++) { + csp_avg[i] /= csp_norm[i]; + + if (mask[i] & groupbit) + lambda[i] = switching_function_poly(csp_avg[i]); + else + lambda[i] = lambda_non_group; + } + + delete[] pairs_value; + delete[] pairs_index; + delete[] pairs_j; + delete[] pairs_k; + delete[] pairs_used_now; + delete[] pairs_used_prev; +} + +/** + * Compute lambda, csp, csp_avg, csp_norm for all local atoms with constant neighbour pairs. + */ + +void FixLambdaLACSPAPIP::pre_force_const_pairs() +{ + int i, j, ii, jj, kk, inum, jnum; + int *ilist, *jlist, *numneigh, **firstneigh, *mask; + double xtmp, ytmp, ztmp, delx, dely, delz, rsq, value, weight, delx_j, dely_j, delz_j, delx_k, + dely_k, delz_k; + double *lambda, *csp, *csp_avg, *csp_norm, **x, **stored_tags; + + int nlocal = atom->nlocal; + int nmax = atom->nmax; + int nhalf = nnn / 2; + + mask = atom->mask; + lambda = atom->apip_lambda; + csp = fixstore_la_inp->vstore; + csp_avg = fixstore_la_avg->vstore; + csp_norm = fixstore_la_norm->vstore; + x = atom->x; + stored_tags = fixstore_pairs->astore; + + // grow ngh_pairs array if necessary + + if (atom->nlocal > ngh_pairs_size) { + memory->destroy(ngh_pairs); + ngh_pairs_size = atom->nlocal; + memory->create(ngh_pairs, ngh_pairs_size, nnn, "fix_lambda_la_csp_apip:ngh_pairs"); + } + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // zero values + for (i = 0; i < nlocal; i++) csp[i] = 0; + for (i = 0; i < nmax; i++) csp_norm[i] = csp_avg[i] = 0; + + // 1. compute csp[i] + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + + value = 0; + for (j = 0; j < nhalf; j++) { + + jj = atom->map((tagint) stored_tags[i][j]); + if (jj == -1) + error->one(FLERR, "atom ID {} csp neighbour with ID {} not present", atom->tag[i], + stored_tags[i][j]); + while (jj >= 0) { + // calculate distance to jj + delx_j = x[jj][0] - xtmp; + dely_j = x[jj][1] - ytmp; + delz_j = x[jj][2] - ztmp; + // correct periodic image? + if (fabs(delx_j) < domain->prd_half[0] && fabs(dely_j) < domain->prd_half[1] && + fabs(delz_j) < domain->prd_half[2]) { + // correct periodic image + break; + } else { + // next periodic image + jj = atom->sametag[jj]; + } + } + if (jj == -1) + error->one(FLERR, "atom ID {} no correct image of csp neighbour with ID {} found", + atom->tag[i], stored_tags[i][j]); + ngh_pairs[i][j] = jj; + + kk = atom->map((tagint) stored_tags[i][j + nhalf]); + if (kk == -1) + error->one(FLERR, "atom ID {} csp neighbour with ID {} not present", atom->tag[i], + stored_tags[i][j + nhalf]); + while (kk >= 0) { + // calculate distance to kk + delx_k = x[kk][0] - xtmp; + dely_k = x[kk][1] - ytmp; + delz_k = x[kk][2] - ztmp; + // correct periodic image? + if (fabs(delx_k) < domain->prd_half[0] && fabs(dely_k) < domain->prd_half[1] && + fabs(delz_k) < domain->prd_half[2]) { + // correct periodic image + break; + } else { + // next periodic image + kk = atom->sametag[kk]; + } + } + if (kk == -1) + error->one(FLERR, "atom ID {} no correct image of csp neighbour with ID {} found", + atom->tag[i], stored_tags[i][j + nhalf]); + ngh_pairs[i][j + nhalf] = kk; + + delx = delx_j + delx_k; + dely = dely_j + dely_k; + delz = delz_j + delz_k; + + value += delx * delx + dely * dely + delz * delz; + } + csp[i] = value; + } + + // 2. compute csp avg + // csp_avg_i += csp_i * w(r_ij) + // csp_norm_i += w(r_ij) + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + + // own particle + weight = weighting_function_poly(0); + csp_avg[i] += csp[i] * weight; + csp_norm[i] += weight; + + // neighbouring particles + jlist = firstneigh[i]; + jnum = numneigh[i]; + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + // this is a full neighbour list + // avoid double counting + if (i > j) continue; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + if (rsq <= cut_hi_sq) { + weight = weighting_function_poly(sqrt(rsq)); + + csp_avg[j] += csp[i] * weight; + csp_norm[j] += weight; + + if (j >= nlocal) continue; + + csp_norm[i] += weight; + csp_avg[i] += csp[j] * weight; + } + } + } + + // reverse communication of csp_norm and csp_avgs of ghost atoms + comm->reverse_comm(this); + + for (i = 0; i < nlocal; i++) { + csp_avg[i] /= csp_norm[i]; + + if (mask[i] & groupbit) + lambda[i] = switching_function_poly(csp_avg[i]); + else + lambda[i] = lambda_non_group; + } +} + +/* --------------------------------------------------------------------- */ + +void FixLambdaLACSPAPIP::setup_pre_reverse(int eflag, int vflag) +{ + pre_reverse(eflag, vflag); +} + +/** + * Calculate forces and store per-atom stats. + */ + +void FixLambdaLACSPAPIP::pre_reverse(int /*eflag*/, int vflag) +{ + store_la(); + calculate_forces(vflag); +} + +/** + * Calculate derivative of the switching parameter for the forces. + */ + +void FixLambdaLACSPAPIP::calculate_forces(int vflag) +{ + if (!calculate_forces_flag) return; + + int i, j, ii, jj, inum, jnum, i_pair, i1, i2, i3; + int *ilist, *jlist, *numneigh, **firstneigh, *mask; + double **x, **f, *lambda, *csp, *csp_avg, *csp_norm, *e_fast, *e_precise; + double xtmp, ytmp, ztmp, lambdatmp, fpair, delx, dely, delz, r, rsq, cspavgtmp, prefactortmp, + delx1, dely1, delz1, delx2, dely2, delz2, tmp, ftmp[3]; + + int nlocal = atom->nlocal; + int nhalf = nnn / 2; + + v_init(vflag); + + x = atom->x; + f = atom->f; + lambda = atom->apip_lambda; + csp = fixstore_la_inp->vstore; + csp_avg = fixstore_la_avg->vstore; + csp_norm = fixstore_la_norm->vstore; + e_fast = atom->apip_e_fast; + e_precise = atom->apip_e_precise; + mask = atom->mask; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + if (atom->nmax > prefactor1_size) { + memory->destroy(prefactor1); + prefactor1_size = atom->nmax; + memory->create(prefactor1, prefactor1_size, "pair:la:csp:apip:prefactor1"); + } + if (nlocal > prefactor2_size) { + memory->destroy(prefactor2); + prefactor2_size = nlocal; + memory->create(prefactor2, prefactor2_size, "pair:la:csp:apip:prefactor2"); + } + + // e_fast and e_precise are known only for own atoms + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + // the derivative must be calculated from the switching function defined in FixLambdaLACSPAPIP::switching_function_poly + if (lambda[i] != 0 && lambda[i] != 1 && (mask[i] & groupbit)) { + // calculate derviative of lambda + tmp = 1 - 2 * (1 + (csp_avg[i] - threshold_hi) / threshold_width); + prefactor1[i] = -1.875 / threshold_width * (1 - 2 * tmp * tmp + pow(tmp, 4)); + } else { + prefactor1[i] = 0; + } + + // e_fast and e_precise are computed only for lambda in (0,1) + // lambda in (0,1) implies that the derivative of the switching function is non-zero + if (prefactor1[i] != 0) prefactor1[i] *= (e_fast[i] - e_precise[i]) / csp_norm[i]; + prefactor2[i] = prefactor1[i] * weighting_function_poly(0); + } + + // communication of prefactor1 and csp + // The csp was computed in pre_force, but is not known for ghosts yet. + // send values of own atoms to neighbouring processors + // get values of ghosts + comm_forward_flag = FORWARD_PREFACTOR; + comm->forward_comm(this); + + // store all forces before force computation + store_f_lambda_before(); + + // compute derivative of the radial weight function first + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + + lambdatmp = lambda[i]; + + prefactortmp = prefactor1[i]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + cspavgtmp = csp_avg[i]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + + if (rsq >= cut_hi_sq) continue; + + r = sqrt(rsq); + prefactor2[i] += prefactor1[j] * weighting_function_poly(r); + fpair = prefactortmp * (csp[j] - cspavgtmp) * der_weighting_function_poly(r) / r; + + if (fpair == 0) continue; + + f[i][0] -= delx * fpair; + f[i][1] -= dely * fpair; + f[i][2] -= delz * fpair; + f[j][0] += delx * fpair; + f[j][1] += dely * fpair; + f[j][2] += delz * fpair; + + if (evflag) ev_tally2(i, j, fpair, delx, dely, delz); + } + } + + // compute derivative of the CSP + for (ii = 0; ii < inum; ii++) { + i2 = ilist[ii]; + + fpair = -2 * prefactor2[i2]; + + if (fpair == 0) continue; + + xtmp = x[i2][0]; + ytmp = x[i2][1]; + ztmp = x[i2][2]; + + for (i_pair = 0; i_pair < nhalf; i_pair++) { + i1 = ngh_pairs[i2][i_pair]; + i3 = ngh_pairs[i2][i_pair + nhalf]; + + delx1 = x[i1][0] - xtmp; + dely1 = x[i1][1] - ytmp; + delz1 = x[i1][2] - ztmp; + + delx2 = x[i3][0] - xtmp; + dely2 = x[i3][1] - ytmp; + delz2 = x[i3][2] - ztmp; + + ftmp[0] = (delx1 + delx2) * fpair; + ftmp[1] = (dely1 + dely2) * fpair; + ftmp[2] = (delz1 + delz2) * fpair; + + f[i1][0] += ftmp[0]; + f[i1][1] += ftmp[1]; + f[i1][2] += ftmp[2]; + + f[i2][0] -= 2 * ftmp[0]; + f[i2][1] -= 2 * ftmp[1]; + f[i2][2] -= 2 * ftmp[2]; + + f[i3][0] += ftmp[0]; + f[i3][1] += ftmp[1]; + f[i3][2] += ftmp[2]; + + if (evflag) ev_tally3(i1, i2, i3, ftmp, delx1, dely1, delz1, delx2, dely2, delz2); + } + } + + // calculate force due to gradient lambda by comparison with before stored force + store_f_lambda_after(); +} + +/* ---------------------------------------------------------------------- + select routine from Numerical Recipes (slightly modified) + find k smallest values in array of length n + and sort auxiliary array at same time +------------------------------------------------------------------------- */ + +void FixLambdaLACSPAPIP::select2(int k, int n, double *arr, int *iarr) +{ + int i, ir, j, l, mid, ia; + double a; + + arr--; + iarr--; + l = 1; + ir = n; + while (true) { + if (ir <= l + 1) { + if (ir == l + 1 && arr[ir] < arr[l]) { + std::swap(arr[l], arr[ir]); + std::swap(iarr[l], iarr[ir]); + } + return; + } else { + mid = (l + ir) >> 1; + std::swap(arr[mid], arr[l + 1]); + std::swap(iarr[mid], iarr[l + 1]); + if (arr[l] > arr[ir]) { + std::swap(arr[l], arr[ir]); + std::swap(iarr[l], iarr[ir]); + } + if (arr[l + 1] > arr[ir]) { + std::swap(arr[l + 1], arr[ir]); + std::swap(iarr[l + 1], iarr[ir]); + } + if (arr[l] > arr[l + 1]) { + std::swap(arr[l], arr[l + 1]); + std::swap(iarr[l], iarr[l + 1]); + } + i = l + 1; + j = ir; + a = arr[l + 1]; + ia = iarr[l + 1]; + while (true) { + do i++; + while (arr[i] < a); + do j--; + while (arr[j] > a); + if (j < i) break; + std::swap(arr[i], arr[j]); + std::swap(iarr[i], iarr[j]); + } + arr[l + 1] = arr[j]; + arr[j] = a; + iarr[l + 1] = iarr[j]; + iarr[j] = ia; + if (j >= k) ir = j - 1; + if (j <= k) l = i; + } + } +} + +// helper function +// similar to cutoff_func_poly in ace_radial.cpp +// compare Phys Rev Mat 6, 013804 (2022) APPENDIX C: RADIAL AND CUTOFF FUNCTIONS 2. Cutoff function +// the first two derivatives of the switching function lambda vanishes at the boundaries of the switching region +double FixLambdaLACSPAPIP::switching_function_poly(double input) +{ + // NOTE: the derivative of this switching function is implemented and used in pair_la_csp_apip.cpp + // calculate lambda + if (input <= threshold_lo) { + return 1; + } else if (input >= threshold_hi) { + return 0; + } else { + double tmp = 1 - 2 * (1 + (input - threshold_hi) / threshold_width); + return 0.5 + 7.5 / 2. * (tmp / 4. - pow(tmp, 3) / 6. + pow(tmp, 5) / 20.); + } +} + +double FixLambdaLACSPAPIP::weighting_function_poly(double r) +{ + // calculate lambda + if (r <= cut_lo) { + return 1; + } else if (r >= cut_hi) { + return 0; + } else { + double tmp = 1 - 2 * (1 + (r - cut_hi) / cut_width); + return 0.5 + 7.5 / 2. * (tmp / 4. - pow(tmp, 3) / 6. + pow(tmp, 5) / 20.); + } +} + +double FixLambdaLACSPAPIP::der_weighting_function_poly(double r) +{ + // calculate lambda + if (r <= cut_lo || r >= cut_hi) { + return 0; + } else { + double tmp = 1 - 2 * (1 + (r - cut_hi) / cut_width); + return -1.875 / cut_width * (1 - 2 * tmp * tmp + pow(tmp, 4)); + } +} + +/** + * extract lambda(time averaged lambda_input) and lambda_input_history_len + */ + +void *FixLambdaLACSPAPIP::extract(const char *str, int &dim) +{ + dim = 2; + if (strcmp(str, "fix_lambda_la_csp_apip:ngh_pairs") == 0) { return (void *) ngh_pairs; } + dim = 0; + if (strcmp(str, "fix_lambda_la_csp_apip:cut_lo") == 0) { return &cut_lo; } + if (strcmp(str, "fix_lambda_la_csp_apip:cut_hi") == 0) { return &cut_hi; } + if (strcmp(str, "fix_lambda_la_csp_apip:cut_hi_sq") == 0) { return &cut_hi_sq; } + if (strcmp(str, "fix_lambda_la_csp_apip:cut_width") == 0) { return &cut_width; } + if (strcmp(str, "fix_lambda_la_csp_apip:lambda_non_group") == 0) { return &lambda_non_group; } + if (strcmp(str, "fix_lambda_la_csp_apip:cutsq_combined") == 0) { return &cutsq_combined; } + if (strcmp(str, "fix_lambda_la_csp_apip:nnn") == 0) { return &nnn; } + return nullptr; +} + +/* ---------------------------------------------------------------------- */ +int FixLambdaLACSPAPIP::pack_reverse_comm(int n, int first, double *buf) +{ + int i, m, last; + double *avg = fixstore_la_avg->vstore; + double *norm = fixstore_la_norm->vstore; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + buf[m++] = avg[i]; + buf[m++] = norm[i]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void FixLambdaLACSPAPIP::unpack_reverse_comm(int n, int *list, double *buf) +{ + int i, j, m; + double *avg = fixstore_la_avg->vstore; + double *norm = fixstore_la_norm->vstore; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + avg[j] += buf[m++]; + norm[j] += buf[m++]; + } +} + +/** + * Send lambda/la_inp or prefactor to neighbours. + */ + +int FixLambdaLACSPAPIP::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, + int * /*pbc*/) +{ + int i, j, m; + m = 0; + + if (comm_forward_flag == FORWARD_INP_LAMBDA) { + + double *la_inp = fixstore_la_inp->vstore; + double *lambda = atom->apip_lambda; + + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = la_inp[j]; + buf[m++] = lambda[j]; + } + + } else if (comm_forward_flag == FORWARD_PREFACTOR) { + + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = prefactor1[j]; + } + } + + return m; +} + +/** + * Receive lambda/la_inp or prefactor to neighbours. + */ + +void FixLambdaLACSPAPIP::unpack_forward_comm(int n, int first, double *buf) +{ + int i, m, last; + + m = 0; + last = first + n; + if (comm_forward_flag == FORWARD_INP_LAMBDA) { + + double *lambda = atom->apip_lambda; + double *la_inp = fixstore_la_inp->vstore; + for (i = first; i < last; i++) { + la_inp[i] = buf[m++]; + lambda[i] = buf[m++]; + } + + } else if (comm_forward_flag == FORWARD_PREFACTOR) { + + for (i = first; i < last; i++) prefactor1[i] = buf[m++]; + } +} + +/** + * Initial f_lambda. + * This function is called from the force calculation routine. + */ + +void FixLambdaLACSPAPIP::store_f_lambda_before() +{ + if ((!store_stats) || update->ntimestep % peratom_freq) { return; } + + int nlocal = atom->nlocal; + double **f = atom->f; + + for (int i = 0; i < nlocal; i++) { + f_lambda[i][0] = -f[i][0]; + f_lambda[i][1] = -f[i][1]; + f_lambda[i][2] = -f[i][2]; + } +} + +/** + * Calculate f_lambda. + * This function is called from the force calculation routine. + */ + +void FixLambdaLACSPAPIP::store_f_lambda_after() +{ + if ((!store_stats) || update->ntimestep % peratom_freq) { return; } + + int nlocal = atom->nlocal; + double **f = atom->f; + + for (int i = 0; i < nlocal; i++) { + f_lambda[i][0] += f[i][0]; + f_lambda[i][1] += f[i][1]; + f_lambda[i][2] += f[i][2]; + } +} + +/** + * Store per-atom stats regarding the local averaging and allocate the per-atom array. + */ + +void FixLambdaLACSPAPIP::store_la() +{ + if ((!store_stats) || update->ntimestep % peratom_freq) { return; } + + int nlocal = atom->nlocal; + double *inp = fixstore_la_inp->vstore; + double *avg = fixstore_la_avg->vstore; + + // allocate more memory if required + if (nlocal > size_f_lambda) { + memory->destroy(f_lambda); + size_f_lambda = nlocal; + memory->create(f_lambda, size_f_lambda, size_peratom_cols, "pair:lambda:la:csp:apip:f:lambda"); + array_atom = f_lambda; + // zero forces if required + if (!calculate_forces_flag) + for (int i = 0; i < nlocal; i++) f_lambda[i][0] = f_lambda[i][1] = f_lambda[i][2] = 0; + } + + for (int i = 0; i < nlocal; i++) { + // store local averaging stats + f_lambda[i][3] = inp[i]; + f_lambda[i][4] = avg[i]; + } +} + +CSPpairAPIP::CSPpairAPIP(tagint i0, tagint i1) +{ + if (i0 < i1) { + tag_smaller = i0; + tag_larger = i1; + } else { + tag_smaller = i1; + tag_larger = i0; + } +} + +double FixLambdaLACSPAPIP::compute_scalar() +{ + int counter; + MPI_Allreduce(&counter_changed_csp_nghs, &counter, 1, MPI_INT, MPI_SUM, world); + return counter; +} + +/** + * store scalar information regarding the stored CSP-pairs + */ + +void FixLambdaLACSPAPIP::write_restart(FILE *fp) +{ + int n = 0; + double list[4]; + list[n++] = tags_stored; + list[n++] = counter_changed_csp_nghs; + list[n++] = const_ngh_flag; + list[n++] = nnn; + + if (comm->me == 0) { + int size = n * sizeof(double); + fwrite(&size, sizeof(int), 1, fp); + fwrite(list, sizeof(double), n, fp); + } +} + +/* ---------------------------------------------------------------------- + use state info from restart file to restart the Fix +------------------------------------------------------------------------- */ + +void FixLambdaLACSPAPIP::restart(char *buf) +{ + // store arguments passed to the fix for comparison with the ones in the restart file + int nnn_tmp = nnn; + bool const_ngh_flag_tmp = const_ngh_flag; + + int n = 0; + auto *list = (double *) buf; + + tags_stored = static_cast(list[n++]); + counter_changed_csp_nghs = static_cast(list[n++]); + const_ngh_flag = static_cast(list[n++]); + nnn = (static_cast(list[n++])); + + // simple comparisons first + if (nnn_tmp != nnn) + error->all(FLERR, "fix lambda/la/csp/apip: nnn = {} != {} = nnn in restart file", nnn_tmp, nnn); + if (const_ngh_flag_tmp != const_ngh_flag) + error->all(FLERR, + "fix lambda/la/csp/apip: const_ngh_flag = {} != {} = const_ngh_flag in restart file", + const_ngh_flag_tmp, const_ngh_flag); + + if (tags_stored) fixstore_pairs->disable = 0; +} + +/** + * compute the virial similar to Pair::ev_tally + * There is no potential energy involved. + * newton_pair is true since there are no double computations on different processors. + */ + +void FixLambdaLACSPAPIP::ev_tally2(int i, int j, double fpair, double delx, double dely, + double delz) +{ + double v[6]; + + v[0] = delx * delx * fpair; + v[1] = dely * dely * fpair; + v[2] = delz * delz * fpair; + v[3] = delx * dely * fpair; + v[4] = delx * delz * fpair; + v[5] = dely * delz * fpair; + + if (vflag_global) { + virial[0] += v[0]; + virial[1] += v[1]; + virial[2] += v[2]; + virial[3] += v[3]; + virial[4] += v[4]; + virial[5] += v[5]; + } + + if (vflag_atom) { + vatom[i][0] += 0.5 * v[0]; + vatom[i][1] += 0.5 * v[1]; + vatom[i][2] += 0.5 * v[2]; + vatom[i][3] += 0.5 * v[3]; + vatom[i][4] += 0.5 * v[4]; + vatom[i][5] += 0.5 * v[5]; + + vatom[j][0] += 0.5 * v[0]; + vatom[j][1] += 0.5 * v[1]; + vatom[j][2] += 0.5 * v[2]; + vatom[j][3] += 0.5 * v[3]; + vatom[j][4] += 0.5 * v[4]; + vatom[j][5] += 0.5 * v[5]; + } +} + +/** + * compute the virial similar to Angle::ev_tally + * Differences: + * 1. There is no potential energy involved. + * 2. newton_bond is true since there are no double computations + * on different processors. + * 3. f1 = f3 + */ + +void FixLambdaLACSPAPIP::ev_tally3(int i, int j, int k, double *f, double delx1, double dely1, + double delz1, double delx2, double dely2, double delz2) +{ + double v[6]; + + v[0] = (delx1 + delx2) * f[0]; + v[1] = (dely1 + dely2) * f[1]; + v[2] = (delz1 + delz2) * f[2]; + v[3] = (delx1 + delx2) * f[1]; + v[4] = (delx1 + delx2) * f[2]; + v[5] = (dely1 + dely2) * f[2]; + + if (vflag_global) { + virial[0] += v[0]; + virial[1] += v[1]; + virial[2] += v[2]; + virial[3] += v[3]; + virial[4] += v[4]; + virial[5] += v[5]; + } + + if (vflag_atom) { + vatom[i][0] += THIRD * v[0]; + vatom[i][1] += THIRD * v[1]; + vatom[i][2] += THIRD * v[2]; + vatom[i][3] += THIRD * v[3]; + vatom[i][4] += THIRD * v[4]; + vatom[i][5] += THIRD * v[5]; + + vatom[j][0] += THIRD * v[0]; + vatom[j][1] += THIRD * v[1]; + vatom[j][2] += THIRD * v[2]; + vatom[j][3] += THIRD * v[3]; + vatom[j][4] += THIRD * v[4]; + vatom[j][5] += THIRD * v[5]; + + vatom[k][0] += THIRD * v[0]; + vatom[k][1] += THIRD * v[1]; + vatom[k][2] += THIRD * v[2]; + vatom[k][3] += THIRD * v[3]; + vatom[k][4] += THIRD * v[4]; + vatom[k][5] += THIRD * v[5]; + } + + // per-atom centroid virial + + if (cvflag_atom) { + + // r0 = (r1+r2+r3)/3 + // rij = ri-rj + // total virial = r10*f1 + r20*f2 + r30*f3 + // del1: r12 + // del2: r32 + + double a1[3]; + + // a1 = r10 = (2*r12 - r32)/3 + a1[0] = THIRD * (2 * delx1 - delx2); + a1[1] = THIRD * (2 * dely1 - dely2); + a1[2] = THIRD * (2 * delz1 - delz2); + + cvatom[i][0] += a1[0] * f[0]; + cvatom[i][1] += a1[1] * f[1]; + cvatom[i][2] += a1[2] * f[2]; + cvatom[i][3] += a1[0] * f[1]; + cvatom[i][4] += a1[0] * f[2]; + cvatom[i][5] += a1[1] * f[2]; + cvatom[i][6] += a1[1] * f[0]; + cvatom[i][7] += a1[2] * f[0]; + cvatom[i][8] += a1[2] * f[1]; + + double a2[3]; + double f2[3]; + + // a2 = r20 = ( -r12 - r32)/3 + a2[0] = THIRD * (-delx1 - delx2); + a2[1] = THIRD * (-dely1 - dely2); + a2[2] = THIRD * (-delz1 - delz2); + + f2[0] = -2 * f[0]; + f2[1] = -2 * f[1]; + f2[2] = -2 * f[2]; + + cvatom[j][0] += a2[0] * f2[0]; + cvatom[j][1] += a2[1] * f2[1]; + cvatom[j][2] += a2[2] * f2[2]; + cvatom[j][3] += a2[0] * f2[1]; + cvatom[j][4] += a2[0] * f2[2]; + cvatom[j][5] += a2[1] * f2[2]; + cvatom[j][6] += a2[1] * f2[0]; + cvatom[j][7] += a2[2] * f2[0]; + cvatom[j][8] += a2[2] * f2[1]; + + double a3[3]; + + // a3 = r30 = ( -r12 + 2*r32)/3 + a3[0] = THIRD * (-delx1 + 2 * delx2); + a3[1] = THIRD * (-dely1 + 2 * dely2); + a3[2] = THIRD * (-delz1 + 2 * delz2); + + cvatom[k][0] += a3[0] * f[0]; + cvatom[k][1] += a3[1] * f[1]; + cvatom[k][2] += a3[2] * f[2]; + cvatom[k][3] += a3[0] * f[1]; + cvatom[k][4] += a3[0] * f[2]; + cvatom[k][5] += a3[1] * f[2]; + cvatom[k][6] += a3[1] * f[0]; + cvatom[k][7] += a3[2] * f[0]; + cvatom[k][8] += a3[2] * f[1]; + } +} diff --git a/src/APIP/fix_lambda_la_csp_apip.h b/src/APIP/fix_lambda_la_csp_apip.h new file mode 100644 index 00000000000..b33a2f61eff --- /dev/null +++ b/src/APIP/fix_lambda_la_csp_apip.h @@ -0,0 +1,148 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + Contributing author: David Immel (d.immel@fz-juelich.de, FZJ, Germany) +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(lambda/la/csp/apip,FixLambdaLACSPAPIP); +// clang-format on +#else + +#ifndef LMP_FIX_LAMBDA_LA_CSP_H +#define LMP_FIX_LAMBDA_LA_CSP_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class CSPpairAPIP { + + public: + CSPpairAPIP() { tag_smaller = tag_larger = 0; }; + CSPpairAPIP(tagint, tagint); + + tagint tag_smaller; + tagint tag_larger; +}; + +inline bool operator==(const CSPpairAPIP &pl, const CSPpairAPIP &pr) +{ + return (pl.tag_smaller == pr.tag_smaller && pl.tag_larger == pr.tag_larger ? true : false); +} + +inline bool operator!=(const CSPpairAPIP &pl, const CSPpairAPIP &pr) +{ + return !(pl == pr); +} + +inline bool operator<(const CSPpairAPIP &pl, const CSPpairAPIP &pr) +{ + return ((pl.tag_smaller < pr.tag_smaller) || + ((pl.tag_smaller == pr.tag_smaller) && (pl.tag_larger < pr.tag_larger)) + ? true + : false); +} + +inline bool operator>(const CSPpairAPIP &pl, const CSPpairAPIP &pr) +{ + return pr < pl; +} + +class FixLambdaLACSPAPIP : public Fix { + public: + FixLambdaLACSPAPIP(class LAMMPS *, int, char **); + ~FixLambdaLACSPAPIP() override; + void init() override; + void init_list(int, NeighList *) override; + void post_constructor() override; + void setup_post_neighbor() override; + void post_neighbor() override; + int setmask() override; + void setup_pre_force(int) override; + void pre_force(int) override; + void *extract(const char *, int &) override; + int pack_reverse_comm(int, int, double *) override; + void unpack_reverse_comm(int, int *, double *) override; + int pack_forward_comm(int, int *, double *, int, int *) override; + void unpack_forward_comm(int, int, double *) override; + double compute_scalar() override; + void write_restart(FILE *) override; + void restart(char *) override; + void setup_pre_reverse(int, int) override; + void pre_reverse(int, int) override; + + private: + double cut_lo; ///< distance at which the cutoff function of the transition zone decays from 1 + double cut_hi; ///< distance at which the cutoff function of the transition zone is 0 + double cut_width; ///< cut_hi - cut_lo + double cut_hi_sq; ///< cut_hi_sq * cut_hi_sq + double threshold_lo; ///< threshold above which the fast potential starts to be turned off + double threshold_hi; ///< threshold above which the fast potential is turned off completely + double threshold_width; ///< threshold_hi - threshold_lo + int nnn; ///< number of nearest neighbors used for the CSP calculation + double csp_cutsq; ///< cutof in which neighbors are considered for the CSP calculation + double lambda_non_group; ///< lambda for atoms that are not in the group of this fix + double cutsq_combined; ///< max of cut_hi_sq and csp_cutsq + + int **ngh_pairs; ///< used neighbor pairs of local atoms + int ngh_pairs_size; ///< number of allocated neighbor pairs + + double **f_lambda; ///< force due to nabla lambda on atoms + int size_f_lambda; ///< size of f_lambda + + int maxneigh; ///< size of distsq, nearest + double *distsq; ///< squared distance to nearest neighbors + int *nearest; ///< index of nearest neighbors + + class NeighList *list; + + class FixStoreAtom *fixstore_pairs; ///< ptr to stored neighbour pairs of last timestep + class FixStoreAtom *fixstore_la_avg; ///< ptr to stored local averaging data + class FixStoreAtom *fixstore_la_inp; ///< ptr to stored local averaging data + class FixStoreAtom *fixstore_la_norm; ///< ptr to stored local averaging data + bool tags_stored; ///< CSP-pairs are stored/not stored for true/false + int counter_changed_csp_nghs; ///< scalar return value that indicates lost conservativity + bool + const_ngh_flag; ///< use/do not use constant CSP-pairs to get a conservative APIP for true/false + bool calculate_forces_flag; ///< calculate/do not calculate forces for true/false + bool store_stats; ///< store per-atom stats/no stats for true/false + + enum { FORWARD_INP_LAMBDA, FORWARD_PREFACTOR }; + int comm_forward_flag; // flag that determines which variables are communicated in comm forward + + double *prefactor1; // per atom array for the force calculation + int prefactor1_size; // own + ghosts + double *prefactor2; // per atom array for the force calculation + int prefactor2_size; // own + + void calculate_forces(int); + void store_f_lambda_before(); + void store_f_lambda_after(); + void store_la(); + void pre_force_const_pairs(); + void pre_force_dyn_pairs(); + double switching_function_poly(double); + double der_switching_function_poly(double); + double weighting_function_poly(double); + double der_weighting_function_poly(double); + void select2(int, int, double *, int *); + void ev_tally2(int, int, double, double, double, double); + void ev_tally3(int, int, int, double *, double, double, double, double, double, double); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/APIP/pair_eam_apip.cpp b/src/APIP/pair_eam_apip.cpp index 7ff429c9aa7..e7dfa946ba2 100644 --- a/src/APIP/pair_eam_apip.cpp +++ b/src/APIP/pair_eam_apip.cpp @@ -70,6 +70,7 @@ PairEAMAPIP::PairEAMAPIP(LAMMPS *lmp) : Pair(lmp) time_wall_accumulated = 0; lambda_thermostat = true; + lambda_la = true; } /* ---------------------------------------------------------------------- @@ -180,6 +181,8 @@ void PairEAMAPIP::compute(int eflag, int vflag) f_dyn_lambda = atom->apip_f_dyn_lambda; e_simple = atom->apip_e_fast; lambda_const = atom->apip_lambda_const; + } else if (lambda_la) { + e_simple = atom->apip_e_fast; } int *type = atom->type; int nlocal = atom->nlocal; @@ -256,8 +259,9 @@ void PairEAMAPIP::compute(int eflag, int vflag) phi = ((coeff[3] * p + coeff[4]) * p + coeff[5]) * p + coeff[6]; if (rho[i] > rhomax) phi += fp[i] * (rho[i] - rhomax); phi *= scale[type[i]][type[i]]; - ev_tally_full(i, 2.0 * lambda[i] * phi, 0.0, 0.0, 0.0, 0.0, 0.0); if (e_simple) { e_simple[i] = phi; } + if (eflag_global) eng_vdwl += lambda[i] * phi; + if (eflag_atom) eatom[i] += lambda[i] * phi; } } @@ -406,13 +410,17 @@ void PairEAMAPIP::compute(int eflag, int vflag) } if (eflag || e_simple) { - evdwl = scale[itype][jtype] * phi; + evdwl = 0.5 * scale[itype][jtype] * phi; if (e_simple) { - e_simple[i] += 0.5 * evdwl; - if (j < nlocal) e_simple[j] += 0.5 * evdwl; + e_simple[i] += evdwl; + if (j < nlocal) e_simple[j] += evdwl; + } + if (eflag_global) eng_vdwl += lambda[i] * evdwl; + if (eflag_atom) eatom[i] += lambda[i] * evdwl; + if (j < nlocal) { + if (eflag_global) eng_vdwl += lambda[j] * evdwl; + if (eflag_atom) eatom[j] += lambda[j] * evdwl; } - ev_tally_full(i, lambda[i] * evdwl, 0.0, 0.0, 0.0, 0.0, 0.0); - if (j < nlocal) ev_tally_full(j, lambda[j] * evdwl, 0.0, 0.0, 0.0, 0.0, 0.0); } if (vflag) ev_tally(i, j, nlocal, newton_pair, 0.0, 0.0, fpair, delx, dely, delz); } @@ -565,6 +573,15 @@ double PairEAMAPIP::init_one(int i, int j) void PairEAMAPIP::setup() { + if (modify->get_fix_by_style("^lambda/la/csp/apip$").size() == 0) { + lambda_la = false; + } else { + lambda_la = true; + if (comm->me == 0) + utils::logmesg(lmp, + " eam/apip : compute potential energies for local-averaging forces\n"); + } + if (modify->get_fix_by_style("^lambda_thermostat/apip$").size() == 0) { lambda_thermostat = false; } else { @@ -572,19 +589,21 @@ void PairEAMAPIP::setup() if (!atom->apip_lambda_const_flag) error->all( FLERR, - "Pair style pace/apip requires an atom style with lambda_const for a local thermostat."); + "Pair style eam/apip requires an atom style with lambda_const for a local thermostat."); if (!atom->apip_e_fast_flag) error->all( FLERR, - "Pair style pace/apip requires an atom style with e_simple for a local thermostat."); + "Pair style eam/apip requires an atom style with e_simple for a local thermostat."); if (!atom->apip_f_const_lambda_flag) error->all(FLERR, - "Pair style pace/apip requires an atom style with f_const_lambda for a local " + "Pair style eam/apip requires an atom style with f_const_lambda for a local " "thermostat."); if (!atom->apip_f_dyn_lambda_flag) error->all(FLERR, - "Pair style pace/apip requires an atom style with f_const_lambda for a local " + "Pair style eam/apip requires an atom style with f_dyn_lambda for a local " "thermostat."); + if (comm->me == 0) + utils::logmesg(lmp, " eam/apip : compute quantities for fix lambda_thermostat/apip\n"); } } diff --git a/src/APIP/pair_eam_apip.h b/src/APIP/pair_eam_apip.h index 7d43c080d84..a2941f25d1b 100644 --- a/src/APIP/pair_eam_apip.h +++ b/src/APIP/pair_eam_apip.h @@ -114,7 +114,8 @@ class PairEAMAPIP : public Pair { void calculate_time_per_atom(); - bool lambda_thermostat; // true/false there is one/no fix lambda_thermostat + bool lambda_thermostat; // true/false there is one/no fix lambda_thermostat/apip + bool lambda_la; // true/false there is one/no fix lambda/la/apip }; } // namespace LAMMPS_NS diff --git a/src/APIP/pair_pace_apip.cpp b/src/APIP/pair_pace_apip.cpp index 7f29ca98982..25d4e83b47c 100644 --- a/src/APIP/pair_pace_apip.cpp +++ b/src/APIP/pair_pace_apip.cpp @@ -45,8 +45,8 @@ Copyright 2021 Yury Lysogorskiy^1, Cas van der Oord^2, Anton Bochkarev^1, #include "neighbor.h" #include "update.h" -#include #include +#include #include "ace-evaluator/ace_c_basis.h" #include "ace-evaluator/ace_evaluator.h" @@ -108,6 +108,7 @@ PairPACEAPIP::PairPACEAPIP(LAMMPS *lmp) : Pair(lmp) // start of adaptive-precision modifications by DI lambda_thermostat = true; + lambda_la = true; n_computations_accumulated = 0; time_wall_accumulated = 0; @@ -190,6 +191,8 @@ void PairPACEAPIP::compute(int eflag, int vflag) f_dyn_lambda = atom->apip_f_dyn_lambda; e_ref = get_e_ref_ptr(); lambda_const = atom->apip_lambda_const; + } else if (lambda_la) { + e_ref = get_e_ref_ptr(); } int n_computations = 0; // end of adaptive-precision modifications by DI @@ -333,7 +336,7 @@ void PairPACEAPIP::compute(int eflag, int vflag) // tally energy contribution // start of adaptive-precision modifications by DI - if (eflag_either || lambda_thermostat) { + if (eflag_either || e_ref) { // The potential energy needs to be stored to apply the // energy correction with the local thermostat. if (e_ref) e_ref[i] = scale[itype][itype] * aceimpl->ace->e_atom; @@ -528,6 +531,15 @@ double PairPACEAPIP::init_one(int i, int j) // written by DI. This function is required for the adaptive-precision. void PairPACEAPIP::setup() { + if (modify->get_fix_by_style("^lambda/la/csp/apip$").size() == 0) { + lambda_la = false; + } else { + lambda_la = true; + if (comm->me == 0) + utils::logmesg(lmp, + " pace/apip : compute potential energies for local-averaging forces\n"); + } + if (modify->get_fix_by_style("^lambda_thermostat/apip$").size() == 0) { lambda_thermostat = false; } else { @@ -552,6 +564,8 @@ void PairPACEAPIP::setup() error->all(FLERR, "Pair style pace/apip requires an atom style with f_const_lambda for a local " "thermostat."); + if (comm->me == 0) + utils::logmesg(lmp, " pace/apip : compute quantities for fix lambda_thermostat/apip\n"); } } diff --git a/src/APIP/pair_pace_apip.h b/src/APIP/pair_pace_apip.h index a52a53171f5..600e25a786a 100644 --- a/src/APIP/pair_pace_apip.h +++ b/src/APIP/pair_pace_apip.h @@ -74,7 +74,8 @@ class PairPACEAPIP : public Pair { virtual double compute_factor_lambda(double); virtual int check_abort_condition(double *, double *, int *, int); - bool lambda_thermostat; // true/false there is one/no fix lambda_thermostat + bool lambda_thermostat; // true/false there is one/no fix lambda_thermostat/apip + bool lambda_la; // true/false there is one/no fix lambda/la/apip void calculate_time_per_atom();