#!/bin/bash
#SBATCH --nodes=1               # Allocate 1 node
#SBATCH --ntasks-per-node=40    # 40 MPI tasks per node
#SBATCH --cpus-per-task=1       # 1 thread OpenMP
#SBATCH --hint=nomultithread    # Disable hyperthreading
#SBATCH --time=10:00:00         # Expected runtime HH:MM:SS (max 100h)
#SBATCH --job-name=t-3000K
#SBATCH --output=%x.o%j            # Output file %x is the jobname, %j the jobid 
#SBATCH --error=%x.o%j            # Error file
##
## 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 siesta/4.0.2-mpi-cuda
 
srun siesta < b2o3.fdf