9、Vasp

#!/bin/bash
#SBATCH -J vasp
#SBATCH -N 2
#SBATCH --ntasks-per-node=60
#SBATCH -p wzhctest

module purge
module load compiler/intel/2017.5.239
module load mpi/intelmpi/2017.4.239

srun --mpi=pmix_v3 $VASP_HOME/bin/vasp_std #vasp执行程序绝对路径