Gaussian

To access Gaussian you must sign a license acknowledgement form. Select the "Request Access" button under Gaussian on HPC Software page to obtain the necessary form.

External Links:
Gaussian website
Gaussian Tutorial Videos





Gaussian is a 64-bit application. There are currently two versions of Gaussian available on Henry2: g09 (revision D.01) and g16 (revision A.03). To use g16, use the command

module load gaussian/16

to set up environment. To use g09, use the command

module load gaussian/09

to set up environment.

NOTE: g16 needs processor to support AVX instructions. Thus, in your job script, you need to have a line of

#BSUB -R avx

to request compute nodes with cores having AVX support. (In using g09 you don't need that.)

All non-trivial use of Gaussian must be done on Henry2 compute nodes. This is done by creating a job script and submitting it the queuing system using the bsub command.

Gaussian can run on CPUs and GPUs. Also, Gaussian has an auxiliary GUI program GaussView for you to do visualization.

• Gaussian for CPUS
• Gaussian for GPUS
• GaussView




• Gaussian for CPUs

The job script for a g16 run would look similar to the following file named run_g16:

#!/bin/tcsh
#BSUB -n 12
#BSUB -R "span[hosts=1]"
#BSUB -R "select[avx]"
#BSUB -W 120
#BSUB -q single_chassis
#BSUB -x
#BSUB -o out.%J
#BSUB -e err.%J

module load gaussian/16

g16 < h2o.in > h2o.out


The #BSUB directive at beginning of a line indicates the following content on the line is a bsub flag. The "-n 12" asks for 12 cores. The "R span[hosts=1]" requests that all cores are on one compute node, needed because Gaussian can only use cores on one compute node. The "-R avx" requests compute node with cores having AVX support. The "-x" requests the exclusive use of the node. Gaussian is resource intensive, and using Gaussian on a shared compute node could potentially affect other users.

Gaussian can do parallel computations using multiple cores on a single node. (Gaussian is a shared memory code and cannot do distributed memory parallel computations across multiple nodes.) The number of processors specified in the g16 input file (file h2o.in specified below) should match the number of cores requested with the "-n" option in the job script.

The input file h2o.in should be in the same directory as the job script and that should be your current working directory when you issue the bsub command. For this example the input file contains the following content:


%nprocshared=12
%Chk=water
#RHF/6-31G(d)

water energy

0  1
O
H  1  1.0
H  1  1.0  2   120.0

END
ECHO "Job done. "

This Gaussian job can be submitted by

bsub < run_g16

• Gaussian for GPUs

Use an input h2o.in file like:


%Mem=24GB
%Chk=water
%CPU=0-1
%GPUCPU=0,1=0,1
#RHF/6-31G(d)

water energy

0  1
O
H  1  1.0
H  1  1.0  2   120.0

END
ECHO "Job done. "

Use a job submission script, run_g16, like:




#!/bin/tcsh

#BSUB -n 2
#BSUB -R "span[hosts=1]"
#BSUB -W 100
#BSUB -q gpu
#BSUB -R "select[p100]"
#BSUB -gpu "num=2:mode=shared:mps=yes"
#BSUB -o out.%J
#BSUB -e err.%J

module load gaussian/16
g16 < h2o.in > h2o.out

Submit the job with:

bsub < run_g16

Generally, Gaussian jobs with more atoms can effectively use more cores.

• GaussView

GaussView is a GUI utility and you should not use a GUI on HPC login nodes. You should use the HPC environment on VCL nodes to do GUI, such as GaussView. To use the HPC environment on VCL nodes you need to be in the HPC "vcl" group. You can send an e-mail to

oit_hpc@help.ncsu.edu

to request to be added to "vcl" group. As for how to use HPC environment on VCL nodes please visit HPC-VCL.

Once on a VCL node, you can do

module load gaussian/16
gview.exe

to launch the GaussView GUI coming with Gaussian 16. If you want to use the older version of GaussView coming with Gaussian 09. Then you can do

source /usr/local/apps/gv9/g09.csh 
gview.exe

to launch the GaussView GUI.

Last modified: March 23 2022 13:22:00.