#!/bin/bash

#SBATCH -J test               # Job name
#SBATCH -o job.%j.out         # Name of stdout output file (%j expands to jobId)
#SBATCH -e %j.err             # Name of std err
#SBATCH --partition=normal    # Queue
#SBATCH --nodes=1             # Total number of nodes requested
#SBATCH --ntasks-per-node=16  # Total number of mpi tasks requested
#SBATCH --cpus-per-task=1     # 
#SBATCH --time=23:30:0        # Run time (hh:mm:ss) - 1.5 hours
#SBATCH -A physics            # Project name 

# Launch MPI-based executable

module load gnu12-with-static/12.3.0
module load qespresso/7.3/openblas

cd $HOME/scratch/workdir

mpirun -np 16  pw.x  < input  > output