6、Lammps

#!/bin/bash
#SBATCH -J lammps
#SBATCH -N 2
#SBATCH -n 128
#SBATCH -p wzhctest

#module use  /public/software/modules
#module rm   mpi/hpcx/2.4.1/gcc-7.3.1
module purge
module load compiler/intel/2017.5.239
module load mpi/hpcx/intel-2017.5.239
module load apps/lammps/7Aug19/hpcx-intel2017

srun --mpi=pmix_v3 lmp_cpu -i in.silica