Gaussian

Description

gaussian website

Gaussian is a computational chemistry software providing state- of-the-art capabilities for electronic structure modeling.

Use the gaussian/09 module instead of gaussian/g09. gaussian/g09 module is retained for backwards compatibility until June 2013.

Gaussian 09 is the version used in Galaxy (galaxy.hpc.ufl.edu).

Environment Modules

Run module spider gaussian to find out what environment modules are available for this application.

Environment Variables

• HPC_GAUSSIAN_DIR - installation directory

Additional Usage Information

Warning

Please note that Gaussian is restricted software. Please see the Gaussian Licensing documentation for the Gaussian Licensing procedure at UF.

See https://gaussian.com/gpu/ for information on using GPU(s) with Gaussian and GPU Access for information on how to set up a SLURM session with GPU(s).

There are two mechanisms by which you can submit Gaussian Jobs:

1. Command-line batch Job Submission: See our SLURM Help Page for more information. You can also see an example job script in the following section.
2. Galaxy Framework: See our Galaxy Help Page for information on accessing Galaxy.

Please note that our version of Gaussian only supports shared-memory parallelism. This means that if you want to use more than one processor for a Gaussian job, you are limited to the number of processors in a single machine. You cannot run Gaussian across multiple machines on the Research Computing cluster.

This requires a resource request of the following form where N is constrained by the number of "cores" (i.e. processors) in a single machine. Most of the hipergator nodes have 32 cores per node.

#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=N

Job Script Examples

The following is a sample job submission script for Gaussian. It loads the gaussian module, which detects the CPU type of the machine on which your job runs and chooses the appropriate version of Gaussian for best performance. If OMP_NUM_THREADS is set, Gaussian will use it for the number of processors unless %nproc or %nprocshared is set in your Gaussian input file.

The number of threads specified to Gaussian via either method above must be consistent with the number of processors in your resource request i.e --cpus-per-task=N.

Automatic Processor Detection:

#!/bin/bash
#SBATCH --job-name=gaussianjob
#SBATCH --output=gaussian.out
#SBATCH --error=gaussian.err
#SBATCH --mail-type=ALL
#SBATCH --mail-user=YOUR-EMAIL-ADDRESS
#SBATCH --time=01:00:00
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=4    # number of CPU core to use
#SBATCH --mem-per-cpu=4000
#SBATCH --account=YOUR-GRUOP-NAME
#SBATCH --qos=YOUR-GROUP-NAME

module load gaussian

which g09

input=YOUR_g09_input.com
output=YOUR_OUTPUT.log

g09 < $input > $output

Citation

If you publish research that uses gaussian you have to cite it as follows:

Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Barone, V., Mennucci, B., Petersson, G. A., Nakatsuji, H., Caricato, M., Li, X., Hratchian, H. P., Izmaylov, A. F., Bloino, J., Zheng, G., Sonnenberg, J. L., Hada, M., ... Fox, D. J. (2009). Gaussian 09, Revision A.1. Gaussian, Inc., Wallingford CT.

Categories

chemistry