#!/bin/bash
#SBATCH -J Ni111                    # name of the job
#SBATCH -p medium                     # name of the partition: available options "medium or large"
#SBATCH -n 40                       # no of processes or tasks
#SBATCH --cpus-per-task=1          # no of threads per process or task
#SBATCH -t 72:00:00                # walltime in HH:MM:SS, max value 72:00:00
#SBATCH --mem-per-cpu=13000M        # specifies Minimum 6000MB memory required per allocated CPU. It is optional.

module load compiler/openmpi/5.0.3
module load apps/quantum_espresso/6.8/intel



mpirun -bootstrap slurm -n 40 pw.x -in Ni111.in |tee Ni111.out