Gaussian

Notitle

Gaussian is an electronic structure program, starting from the fundamental laws of quantum mechanics, Gaussian predicts the energies, molecular structures, vibrational frequencies and molecular properties of molecules and reactions in a wide variety of chemical environments.

Gaussian is available as a module on Apocrita.

Usage

To run the latest installed version of Gaussian, simply load the gaussian module:

module load gaussian

then run Gaussian:

g09 < input-file > output_file

Gaussian Licensing

QMUL have a cluster licence for Gaussian installed on Apocrita, this licence only allows use by QMUL employees.

GaussView

QMUL have a licence for GaussView as well, requests for this must go via the IT Services Helpdesk.

Segmentation Violations

If you Gaussian returns a Segmentation Violation then you need to give it more memory. Memory for Gaussian is specified in two places, the job script and the .com file:

Job script:

#$ -pe smp 4
#$ -l h_vmem=2G

.com file:

%mem=6GB

The %mem request must be 1-4G less than the h_vmem request

Gaussian uses about 1-4GB already so the memory stated in the .com file must be less than the SGE request.

If your jobs run out of memory try setting %mem to a lower value.

It's important to note that whilst the job script h_vmem is multiplied by number of cores, the .com file is not and the full value must be specified.

Example Jobs

Serial Job

Here is an example job running on 4 cores.

#!/bin/sh
#$ -cwd
#$ -j y
#$ -pe smp 4
#$ -l h_rt=4:0:0
#$ -l h_vmem=2G

module load gaussian

g09 < input-file > output_file

References