#!/bin/bash
#SBATCH -N 1
#SBATCH -n 64
#SBATCH -p cpu

source /gpfs/software/deepmd-kit-3.0.0-cuda12.6_gpu/bin/activate /gpfs/software/deepmd-kit-3.0.0-cuda12.6_gpu
export DP_PLUGIN_PATH=/gpfs/software/deepmd-kit-3.0.0-cuda12.6_gpu/lib/python3.12/site-packages/deepmd_gnn/lib/libdeepmd_gnn.so

export OMP_NUM_THREADS=1
export TF_INTRA_OP_PARALLELISM_THREADS=1
export TF_INTER_OP_PARALLELISM_THREADS=64

mpirun -np 64 lmp -i *.lammps