job

#!/bin/bash
#SBATCH -N1
#SBATCH --job-name=ausurf-1
#SBATCH --tasks-per-node=48
##SBATCH --cpus-per-task=1
#SBATCH --time=1:00:00
#SBATCH --output=trace-1.out

export OMP_NUM_THREADS=1

QE_HOME=$HOME/q-e-qe-6.3

start_time=$(date +"%s")

srun $QE_HOME/bin/pw.x -npool 2 -ndiag 16 -input ausurf.in
end_time=$(date +"%s")
walltime=$(($end_time-$start_time))
echo "walltime $walltime"