===== pwmlff 案例脚本 =====

pwmlff 相关 {{ :pwmat:pwmlff:test_pwmlff_lammps.zip |案例下载}}

==== modulefiles ====

=== /data/mod/lammps4pwmlff/0.1.0 ===

<code bash>
#%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
</code>

=== /data/mod/lammps4pwmlff/2024.5 ===

<code bash>
#%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
</code>

=== /data/mod/pwmlff/2024.5 ===

<code bash>
#%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
</code>

==== 脚本 ====

=== dp_cpu_lmps ===

<code bash>
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
</code>

=== dp_fortran_lmps ===

<code bash>
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
</code>

<code bash>
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
</code>

=== dp_gpu_lmps ===

<code bash>
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
</code>

<code bash>
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
</code>

=== dp_train ===

<code bash>
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
</code>

<code bash>
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
</code>

=== nn_train ===

<code bash>
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
</code>

=== nep_lmps ===

<code bash>
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
</code>

<code bash>
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
</code>