#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks=16
#SBATCH --ntasks-per-node=16
#SBATCH --output=ausurf-out.%j
#SBATCH --error=ausurf-err.%j
#SBATCH --time=00:30:00
#SBATCH --partition=batch
#SBATCH --account=prpb74

module load Intel IntelMPI imkl
QE_HOME=$PROJECT_cprpb74/prpb7400/q-e-qe-6.3
srun -n 16 $QE_HOME/bin/pw.x -npool 2 -ndiag 4 -input ausurf.in