#!/bin/bash
#SBATCH -p gpuq                         # name of the queue
#SBATCH -q gpu
#SBATCH --gres=gpu:A100.80gb:4
#SBATCH -J PP_SPIN_1_gpu                # name of the job
#SBATCH -o PP_SPIN_1.out                # output file name
#SBATCH -e PP_SPIN_1.err                # err file name
#SBATCH --nodes=1                       # node count
#SBATCH --ntasks-per-node=64            # total number of tasks across node
#SBATCH --mem=200GB                     # memory per node
#SBATCH --export=ALL
#SBATCH -t 00-01:00:00                  # set to 1hr; please choose carefully

set echo

umask 0027
echo $SLURM_SUBMIT_DIR
module load gaussian/16-c02              # load relevant modules
module list

# default scratch location is /scratch/$USER/gaussian. Users can change it using
# export GAUSS_SCRDIR=<NEW_SCRATCH_LOCATION>
which g16

g16 < PP_SPIN_1_gpu.com > PP_SPIN_1_gpu.log