Submitting Gaussian Jobs With Torque

This script is an example of launching individual Gaussian jobs on the Kennesaw State HPC Cluster.

Torque Shell Script

#!/usr/bin/env bash

#PBS -q batch
#PBS -l nodes=1:ppn=16
#PBS -l walltime=01:00:00
#PBS -V
#PBS -m abe
#PBS -M netid@kennesaw.edu (1)

# Load the Gaussian Modules
module load Gaussian/16_B01

export WORK_DIR=$PBS_O_WORKDIR
cd $WORK_DIR

datestamp=$(date +%Y-%m-%d.%H%M%S)

g16 < ${FILE} > ${FILE%.*}.${datestamp}.out

1. Make sure to change netid@kennesaw.edu on this line to your KSU email address or you won't receive emails when the job starts and stops.

Usage

Assuming you saved the Torque script from above as run_gaussian.pbs, and the name of your Gaussian script is mpi_script.R, you can submit your Gaussian job with the following command:

[barney@hpc ~]$ qsub run_gaussian.pbs -vFILE=${PWD}/mpi_script.com