#!/bin/bash
#SBATCH --job-name=new
#SBATCH --nodes=3
#SBATCH --ntasks-per-node=16
#SBATCH --error=err.log
#SBATCH --output=out.log
#SBATCH --partition=main
#SBATCH -v

cd  /your-path
gmxdir=/opt/QuantumEspresso/pkgs/espresso-5.4.0/bin

/opt/openmpi/bin/mpirun -np 48 $gmxdir/pw.x <input file> output