#!/bin/bash
#SBATCH --nodes=1               # 1 node reserved 
#SBATCH --ntasks-per-node=8     # 8 MPI tasks (that is, 2 per GPU)
#SBATCH --cpus-per-task=5       # 5 OpenMP threads (to obtain all the memory of the node)
#SBATCH --hint=nomultithread    # Disable hyperthreading 
#SBATCH --gres=gpu:4            # 4 GPUs requested
#SBATCH --constraint=mps        # Activates the MPS
#SBATCH --jobname 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 for V100, 20h for A100)
##
## Please refer to the "Comments" below for
## more information about the following 4 options.
##SBATCH --account=<account>@v100  # To specify gpu accounting: <account> = echo $IDRPROJ
##SBATCH --partition=<partition>   # To specify partition (see IDRIS web site for more info)
##SBATCH --qos=qos_gpu-dev         # Uncomment for job requiring less than 2 hours
##SBATCH --qos=qos_gpu-t4          # Uncomment for job requiring more than 20h (up to 16 GPU, V100 only)

# Cleans out modules loaded in interactive and inherited by default 
module purge

# Load the necessary modules
module load vasp/5.4.4-mpi-cuda

srun vasp_gpu