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mstation:pwmat:pwmlffdemo

pwmlff 案例脚本

pwmlff 相关 案例下载

modulefiles

/data/mod/lammps4pwmlff/0.1.0

#%Module1.0
## modules modulefile
 
set    prefix      /data/app/Lammps_for_PWMLFF-0.1.0
 
module-whatis "Lammps_for_PWMLFF-0.1.0"
 
module load intel/2020
 
prepend-path PATH             $prefix/lammps_neigh_mlff_20230508/src

/data/mod/lammps4pwmlff/2024.5

#%Module1.0
## modules modulefile
 
set    prefix      /data/app/Lammps_for_PWMLFF-2024.5
set    pwmlff_env  /data/app/conda3/envs/pwmlff2024.5
set    pwmlff      /data/app/PWMLFF2024.5
 
module-whatis "Lammps_for_PWMLFF-2024.5"
 
module load intel/2020
module load cuda/11.8
 
prepend-path PATH             $prefix/src
prepend-path LD_LIBRARY_PATH  $pwmlff_env/lib/python3.11/site-packages/torch/lib
prepend-path LD_LIBRARY_PATH  $pwmlff_env/lib:$pwmlff/src/op/build/lib:$prefix/src

/data/mod/pwmlff/2024.5

#%Module####################################################
## modules modulefile
 
module load intel/2020 cuda/11.8
 
set    prefix    /data/app/PWMLFF-2024.5
module-whatis "PWMLFF v2024.5"
prepend-path PATH        $prefix/src/bin
prepend-path PYTHONPATH  $prefix/src
prepend-path LD_LIBRARY_PATH $prefix/src/op/build/lib

脚本

dp_cpu_lmps

cat run_cpu.job
#!/bin/sh
#SBATCH --job-name=hfo2nep
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=12
###SBATCH --gres=gpu:1
##SBATCH --cpus-per-task=1
#SBATCH --partition=gpu
 
export CUDA_VISIBLE_DEVICES=""
 
module load conda/3-2024  cuda/11.8  intel/2020
 
source /data/app/conda3/etc/profile.d/conda.sh
 
conda activate pwmlff2024.5
 
export PYTHONPATH=/data/app/PWMLFF2024.5/src:$PYTHONPATH
export PATH=/data/app/PWMLFF2024.5/src/bin:$PATH
 
 
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$(python3 -c "import torch; print(torch.__path__[0])")/lib:$(dirname $(dirname $(which python3)))/lib:$(dirname $(dirname $(which PWMLFF)))/op/build/lib
 
 
export PATH=/data/app/Lammps_for_PWMLFF-2024.5/src:$PATH
export LD_LIBRARY_PATH=/data/app/Lammps_for_PWMLFF-2024.5/src:$LD_LIBRARY_PATH
 
# use cpu
mpirun -np 12 lmp_mpi -in in.lammps

dp_fortran_lmps

cat run_cpu.job
#!/bin/sh
#SBATCH --job-name=hfo2nep
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=12
###SBATCH --gres=gpu:1
##SBATCH --cpus-per-task=1
#SBATCH --partition=gpu
 
export CUDA_VISIBLE_DEVICES=""
 
module load intel/2020
 
export PATH=/data/app/Lammps_for_PWMLFF-0.1.0/lammps_neigh_mlff_20230508/src:$PATH
#export LD_LIBRARY_PATH=/data/app/Lammps_for_PWMLFF-2024.5/src:$LD_LIBRARY_PATH
 
# use cpu
mpirun -np 12 lmp_mpi -in in.lammps
cat run_cpu2.job
#!/bin/sh
#SBATCH --job-name=hfo2nep
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=12
###SBATCH --gres=gpu:1
##SBATCH --cpus-per-task=1
#SBATCH --partition=gpu
 
export CUDA_VISIBLE_DEVICES=""
 
module load intel/2020 lammps4pwmlff/0.1.0
 
# use cpu
mpirun -np 12 lmp_mpi -in in.lammps

dp_gpu_lmps

cat run_gpu.job
#!/bin/sh
#SBATCH --job-name=hfo2nep
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=4
###SBATCH --gres=gpu:1
##SBATCH --cpus-per-task=1
#SBATCH --partition=gpu
 
module load conda/3-2024  cuda/11.8  intel/2020
 
source /data/app/conda3/etc/profile.d/conda.sh
 
conda activate pwmlff2024.5
 
export PYTHONPATH=/data/app/PWMLFF2024.5/src:$PYTHONPATH
export PATH=/data/app/PWMLFF2024.5/src/bin:$PATH
 
 
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$(python3 -c "import torch; print(torch.__path__[0])")/lib:$(dirname $(dirname $(which python3)))/lib:$(dirname $(dirname $(which PWMLFF)))/op/build/lib
 
 
export PATH=/data/app/Lammps_for_PWMLFF-2024.5/src:$PATH
export LD_LIBRARY_PATH=/data/app/Lammps_for_PWMLFF-2024.5/src:$LD_LIBRARY_PATH
 
mpirun -np 4 lmp_mpi_gpu -in in.lammps
cat run_gpu2.job
#!/bin/sh
#SBATCH --job-name=hfo2nep
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=4
###SBATCH --gres=gpu:1
##SBATCH --cpus-per-task=1
#SBATCH --partition=gpu
 
module load lammps4pwmlff/2024.5
 
mpirun -np 4 lmp_mpi_gpu -in in.lammps

dp_train

cat train.job
#!/bin/sh
#SBATCH --job-name=hfo2nep
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=1
###SBATCH --gres=gpu:1
##SBATCH --cpus-per-task=1
#SBATCH --partition=gpu
 
module load conda/3-2024  cuda/11.8  intel/2020
 
source /data/app/conda3/etc/profile.d/conda.sh
 
conda activate pwmlff2024.5
 
export PYTHONPATH=/data/app/PWMLFF2024.5/src:$PYTHONPATH
export PATH=/data/app/PWMLFF2024.5/src/bin:$PATH
 
 
PWMLFF train dp_cu.json
 
PWMLFF test test.json
cat train2.job
#!/bin/sh
#SBATCH --job-name=hfo2nep
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=1
###SBATCH --gres=gpu:1
##SBATCH --cpus-per-task=1
#SBATCH --partition=gpu
 
module load conda/3-2024 pwmlff/2024.5
 
source /data/app/conda3/etc/profile.d/conda.sh
 
conda activate pwmlff2024.5
 
PWMLFF train dp_cu.json
 
PWMLFF test test.json

nn_train

cat run.sh
#!/bin/sh
#SBATCH --partition=3090,3080ti,new3080ti,q4
#SBATCH --job-name=mlff
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=1
#SBATCH --gres=gpu:1
#SBATCH --gpus-per-task=1
 
source /share/app/anaconda3/etc/profile.d/conda.sh
conda activate PWMLFF
 
module load pwmlff/2024.5
 
PWMLFF train nn_ec.json
 
PWMLFF test test.json

nep_lmps

cat cpu/run_cpu.job
#!/bin/sh
#SBATCH --job-name=hfo2nep
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=12
###SBATCH --gres=gpu:1
##SBATCH --cpus-per-task=1
#SBATCH --partition=cpu
 
#export CUDA_VISIBLE_DEVICES=""
 
module load conda/3-2024  cuda/11.8  intel/2020
 
source /data/app/conda3/etc/profile.d/conda.sh
 
conda activate pwmlff2024.5
 
export PYTHONPATH=/data/app/PWMLFF2024.5/src:$PYTHONPATH
export PATH=/data/app/PWMLFF2024.5/src/bin:$PATH
 
 
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$(python3 -c "import torch; print(torch.__path__[0])")/lib:$(dirname $(dirname $(which python3)))/lib:$(dirname $(dirname $(which PWMLFF)))/op/build/lib
 
 
export PATH=/data/app/Lammps_for_PWMLFF-2024.5/src:$PATH
export LD_LIBRARY_PATH=/data/app/Lammps_for_PWMLFF-2024.5/src:$LD_LIBRARY_PATH
 
# use cpu
mpirun -np 12 lmp_mpi -in in.lammps
cat gpu/run_gpu.job
#!/bin/sh
#SBATCH --job-name=hfo2nep
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=4
###SBATCH --gres=gpu:1
##SBATCH --cpus-per-task=1
#SBATCH --partition=gpu
 
module load conda/3-2024  cuda/11.8  intel/2020
 
source /data/app/conda3/etc/profile.d/conda.sh
 
conda activate pwmlff2024.5
 
export PYTHONPATH=/data/app/PWMLFF2024.5/src:$PYTHONPATH
export PATH=/data/app/PWMLFF2024.5/src/bin:$PATH
 
 
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$(python3 -c "import torch; print(torch.__path__[0])")/lib:$(dirname $(dirname $(which python3)))/lib:$(dirname $(dirname $(which PWMLFF)))/op/build/lib
 
 
export PATH=/data/app/Lammps_for_PWMLFF-2024.5/src:$PATH
export LD_LIBRARY_PATH=/data/app/Lammps_for_PWMLFF-2024.5/src:$LD_LIBRARY_PATH
 
mpirun -np 4 lmp_mpi_gpu -in in.lammps

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mstation/pwmat/pwmlffdemo.txt · 最后更改: 2024/08/23 11:44 由 pengge