#!/bin/bash
#SBATCH --nodes=1               # 1 node reserved 
#SBATCH --ntasks-per-node=40    # 40 MPI tasks
#SBATCH --cpus-per-task=1       # 1 OpenMP thread/task 
#SBATCH --hint=nomultithread    # Desabling hyperthreading
#SBATCH --job-name=VASP
#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 necessary modules

module load vasp/5.4.4-mpi-cuda

srun vasp_std