#!/bin/bash --login
#SBATCH -n 40
#SBATCH --tasks-per-node=40
#SBATCH -o o.%J
#SBATCH -e e.%J
#SBATCH -t 0-48:00
#SBATCH --account=scw1057
#SBATCH -p htc

# Preloads py-chemshell from bin
. /home/scw1057/software/venv/py-chemshell/bin/activate

# Load the environment
module purge
module load python/3.7.0
module load mpi         

# Runs the desired script inside the temporary directory
/home/scw1057/software/chemsh-py/chemsh-py_nwchem_gulp/bin/intel/chemsh  -np $SLURM_NTASKS -nwg 4 example.py > example_output.log 2>&1










































