Quantum Espresso 作业脚本示例

#!/bin/bash
#SBATCH -J qe
#SBATCH -N 2
#SBATCH --ntasks-per-node=32
#SBATCH -p kshctest

module purge
module load compiler/intel/2017.5.239
module load mpi/hpcx/2.4.1/intel-2017.5.239

module use /public/software/modules
module load apps/quantum_espresso/6.5/hpcx-2.4.1-intel2017

srun --mpi=pmix_v3 pw.x < scf.in