ausurf.job

#!/bin/bash
#
# Example job script for AUSURF (2 k points)
#SBATCH --nodes=1
#SBATCH --ntasks=48
#SBATCH --ntasks-per-node=48
#SBATCH --output=mpi-out.%j
#SBATCH --error=mpi-err.%j
#SBATCH --time=01:00:00
#SBATCH --partition=batch

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