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Gaussian

Owned by Stephen Kolmann
Nov 02, 2017
2 min read

Gaussian 16 is available on Artemis. By using Gaussian on Artemis you are agreeing to be bound by the following terms and conditions:

If Gaussian is used to obtain a result, and that result is published in the public literature, then you agree to acknowledge its use in an appropriate citation. The citation should include:

  • the name of the product (Gaussian 16);
  • the source (Gaussian, Inc., 340 Quinnipiac Street, Building 40, Wallingford, CT 06492);
  • the authorship as designated by GAUSSIAN; and
  • an appropriate copyright notice as designated by GAUSSIAN.

Alternatively, the citation may be made in the form of a reference to a published scientific journal article as designated by GAUSSIAN.

Visit http://gaussian.com/citation/ for detailed citation requirements.

Example Gaussian PBS script

An example single core Gaussian PBS script is below:

#!/bin/bash
#PBS -P PANDORA
#PBS -l select=1:ncpus=1:mem=4gb
#PBS -l walltime=4:00:00

module load gaussian
cd $PBS_O_WORKDIR
export GAUSS_SCRDIR=/scratch/PANDORA/abcd1234/g16_scratch
mkdir $GAUSS_SCRDIR
g16 < input.com > output.log 2>&1
rm -rvf $GAUSS_SCRDIR

Replace the project name (PANDORA) and the example UniKey (abcd1234) with your own project name and UniKey. The input file in this example is input.com. You must provide an input file before submitting your job. See the Example Gaussian input file section for an example input file for water.

Parallel Gaussian jobs

Gaussian can use multiple cores/CPUs. The below example PBS script automatically sets %nprocshared equal to the number of CPUs requested in the PBS script. Therefore, do not use the %nprocshared directive in your Gaussian input file if you set GAUSS_PDEF in your PBS script.

#!/bin/bash
#PBS -P PANDORA
#PBS -l select=1:ncpus=4:mem=4gb
#PBS -l walltime=4:00:00

cd $PBS_O_WORKDIR
module load gaussian
export GAUSS_SCRDIR=/scratch/SASTEST/skol2049/gau_scr
mkdir $GAUSS_SCRDIR
export GAUSS_PDEF=$NCPUS
g16 < blhs.com > blhs.log 2>&1
rm -rvf $GAUSS_SCRDIR

Artemis can only run Gaussian jobs on a single node. Linda workers are not available. Therefore, you can request a maximum of one chunk in the select PBS directive. Artemis’s nodes have a maximum of 24, 32 or 64 cores, depending on the node.

Example Gaussian input file

An example Gaussian input file for water that performs a b3lyp/6-31G optimisation plus a frequency job if the optimisation succeeded:

%chk=h2o.chk
%nprocshared=4
%mem=4gb

# b3lyp/6-31g opt=tight freq

O 0.0 0.0 0.0
H 0.9 0.0 0.0
H 0.0 0.9 0.0

Note that all Gaussian input files must have at least one blank line at the end of the file.

For more information about using Gaussian, see the Gaussian user manual.