#!/bin/bash -l
#SBATCH --job-name=QE_UN

#SBATCH --account=account=def-szpunarb
#SBATCH --nodes=1                # Number of nodes
#SBATCH --ntasks-per-node=40     # MPI tasks per node
#SBATCH --mem=191000M           # all memory on big node  
#SBATCH --time=168:00:00         # time (HH:MM:Sec)

# Load the module:

module load nixpkgs/16.09  intel/2018.3  openmpi/3.1.2
module load quantumespresso/6.4

echo "PWscf started at: `date`"

srun  pw.x < scf.in > scf.out

srun  ph.x < ph.in > ph.out




echo "Program finished with exit code $? at: `date`"