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