#!/bin/bash
#SBATCH --nodes=1               # Number of Nodes
#SBATCH --ntasks-per-node=20    # Number of MPI tasks per node
#SBATCH --cpus-per-task=2       # Number of OpenMP threads
#SBATCH --hint=nomultithread    # Disable hyperthreading
#SBATCH --job-name=espresso     # Jobname
#SBATCH --output=%x.o%j         # Output file %x is the jobname, %j the jobid
#SBATCH --error=%x.o%j          # Error file
#SBATCH --time=10:00:00         # Expected runtime HH:MM:SS (max 100h)
##
## Please, refer to comments below for
## more information about these 4 last options.
##SBATCH --account=<account>@cpu       # To specify cpu accounting: <account> = echo $IDRPROJ
##SBATCH --partition=<partition>       # To specify partition (see IDRIS web site for more info)
##SBATCH --qos=qos_cpu-dev      # Uncomment for job requiring less than 2 hours
##SBATCH --qos=qos_cpu-t4      # Uncomment for job requiring more than 20h (up to 4 nodes)
 
# Cleans out the modules loaded in interactive and inherited by default
module purge
 
# Load the module
module load quantum-espresso/6.4.1-mpi

# Execute command
srun pw.x < ausurf.in