#!/bin/bash
#SBATCH --partition=regular
#SBATCH --job-name=adf_h2_molecule
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=20
#SBATCH --mem=50GB
#SBATCH --output=%x-%j.out
#SBATCH --error=%x-%j.err
#SBATCH --mail-type=ALL
#SBATCH --mail-user=email@dipc.org

# Load the AMS module in order to be able to use the AMS driver

module load AMS-IKUR

# Define the directory where you want to store all your temporary files.
# Default default directory is /scratch/$USER, but it is recommended
# to change it to a more suitable directory. In the following
# lines we create a directory in the /scratch space of the user 
# and we create a directory per job basis.

export SCM_TMPDIR=/scratch/$USER/jobs/$SLURM_JOB_ID
mkdir -p $SCM_TMPDIR

# Run the AMS driver for the molecular hydrogen
H2_adf.run

# Clean temporary files
rm -rf $SCM_TMPDIR