Gaussian G16

Gaussian is a series of electronic structure programs that the Department of Chemistry has purchased and granted access to on HPC.

Users would need to be granted access to a specific Gaussian group to be able to run Gaussian calculations on HPC.

Once access is granted to the Gaussian group, Gaussian G16 calculations will be able to be performed on HPC.

This guide will provide the steps needed to run Gaussian G16 calculations on HPC.

Setting up the Gaussian G16 environment

Gaussian requires a couple of environmental variables set to be able to point to the correct locations were certain required settings are located.

Edits would need to be added to a file called .gaussian_env under a user’s home directory

To create and open the new .gaussian_env file through the VI editor, the following command can be used:

vi ~/.gaussian_env

When the .gaussian_env file loads, copy and paste the following lines:

#COMMANDS FOR GAUSSIAN AND NBO

#module purge
#module load gaussian/g16 nbo/7.0

export GAUSS_SCRDIR=/gpfs/scratchfs1/gaussian16
export g16root=/gpfs/sharedfs1/admin/hpc2.0/apps/gaussian
source $g16root/g16/bsd/g16.profile

To save and quit out of Vi editor, type the following:

:wq!

Once the file is saved, the next section in this guide will provide an example job submission script that can be used to submit Gaussian g16 jobs on HPC

Bash submission script

Here is an example to submit a Gaussian G16 job using 12 cores and submit to the general partition:

#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks=12
#SBATCH --partition=general

module purge
module load gaussian/g16
source /gpfs/homefs1/yournetidhere/.gaussian_env

g16 InputFileNameHere.com

GaussView

Gaussian G16 has a separate GUI viewer that can be launched on HPC as well.

To allow for GaussView GUI functionality, a connection with X11 forwarding would need to be established to HPC.

When X11 is enabled and the connection to HPC is established, here are the steps to submit an interactive SLURM job on HPC:

Pick one of the following (not both):

SRUN:

srun --x11 -N 1 -n 126 -p general --pty bash
....
....
Wait for a node to assign to the srun job.

OR fisbatch:

fisbatch -N 1 -n 126 --partition=general
...
...
Wait for a node to assign to the fisbatch job

Once a node is assigned to either the srun or fisbatch interactive SLURM job, the gaussian/g16 module can be loaded and GaussView launched:

[netidhere@cnXX ~]$ module load gaussian/g16
[netidhere@cnXX ~]$ gview.exe

The GaussView GUI should load and look like the following:

Once the GaussView calculation is finished, exit out of the GaussView window, type the word exit to exit out and end the interactive SLURM job to free up resources for other users.