Modeling polycrystalline graphene for molecular dynamics simulations via phase field method

Some codes in this program are forked from https://github.com/petenez/pfc. However, the author stated that he has leaved academia and had limited time to prepare these tools for publication. Since more codes have been added, I created this repository for easily generate initial configuration of polycrystalline graphene in LAMMPS data format.

Table of Contents

• 1 System requirements
  • 1.1 Install FFTW-MPI
  • 1.2 Install OpenJDK 13.0.1
  • 1.3 Install OVITO 2.9.0
• 2 Build phase field program
• 3 Example

1 System requirements

These packages below are required for running this program:

mkl/2023.1.0  mpi/2021.9.0  gcc/7.5.0  openjdk/13.0.1  ovito/2.9.0

1.1 Install FFTW-MPI

wget http://www.fftw.org/fftw-3.3.10.tar.gz
tar -vxf fftw-3.3.10.tar.gz
cd fftw-3.3.10
module load mpi/2021.9.0 mkl/2023.1.0
./configure --enable-mpi --prefix="/home-beegfs/apps/devt/fftw-3.3.10mpi"
make -j 10
make install

1.2 Install OpenJDK 13.0.1

1.3 Install OVITO 2.9.0

2 Build phase field program

git clone https://github.com/petenez/pfc
cd pfc/src
mpicc pfc.c -lfftw3_mpi -lfftw3 -lm -Ofast -Wall -I/opt/devt/fftw3-mpi/include -L/opt/devt/fftw3-mpi/lib -o pfc

3 Example