#!/bin/bash
#SBATCH --partition=batch
#SBATCH --job-name=gaussian-16-nbo-case
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=128   
#SBATCH --time=10:00  

module load gaussian
module load NBO/7.0

export NBOEXE=$NBO_ROOT/bin/nbo7.i8.exe

# If on a single node, use the compute node's local disk as scratch
# Otherwise use some network storage such as your home directory

export GAUSS_SCRDIR="/tmp/$USER/.gaussian/$SLURM_JOBID"
# export GAUSS_SCRDIR="~/.gaussian/$SLURM_JOBID"
mkdir -p $GAUSS_SCRDIR


g16 < caffeine-nbo.gjf > caffeine-nbo.out

# Cleanup temporary files from node
rm -rf $GAUSS_SCRDIR
