Gaussian

Note

To request access to use Gaussian you need to agree to its license. Please follow the link found in the Viking new user form. Once you have completed this form you will shortly have access to using Gaussian.

Gaussian can be loaded using the following:

$ module load Gaussian/16.C.02-AVX2

This job script can be used to submit a Gaussian workflow to the cluster, using 16GB of memory, 16 cores and 48 hours. This assumes you have a Gaussian file called g16.gjf . Remember to update the account code and email address provided to slurm to your own details.

#!/usr/bin/env bash
#SBATCH --job-name=Gaussian_CPU_example    # Job Name
#SBATCH --account=dept-proj-year           # Project account to use
#SBATCH --mail-type= BEGIN, END, FAIL      # Mail events (NONE, BEGIN, END, FAIL, ALL)
#SBATCH --mail-user=abc123@york.ac.uk      # Where to send mail
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=16
#SBATCH --mem=16gb
#SBATCH --time=48:00:00
#SBATCH --output=output.log
#SBATCH --partition=nodes

# Abort if any command fails
set -e

module purge                               # purge any loaded modules
module load Gaussian/16.C.02-AVX2
g16 g16.gjf

Note

Gaussian can be run both with and without a GPU

As Gaussian is licensed software, you will need to be added to the Gaussian group on Viking in order to use it. If you find that you can’t use Gaussian on Viking due to permission errors, please get in touch with Viking support via an email to itsupport@york.ac.uk.