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
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
Parallel Gaussian jobs¶
Gaussian can use multiple cores/CPUs. The below example
PBS script automatically sets
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.