submit.job

#!/bin/bash 
#SBATCH -J prace-qe
#SBATCH --mem=120GB
#SBATCH --time=00:30:00
#SBATCH --nodes=5
#SBATCH --ntasks=240
#SBATCH --ntasks-per-node=48
#SBATCH --cpus-per-task=1
#SBATCH --account=cin_staff
#SBATCH --partition=skl_usr_prod
#ENDSLURM


start_time=$(date +"%s")

module load profile/chem; module load autoload qe/6.3

export OMP_NUM_THREADS=1


 mpirun -n 240 pw.x -input ausurf.in -npool 2 -ndiag 16




touch ready
end_time=$(date +"%s")
walltime=$(($end_time-$start_time))
echo "walltime $walltime"