Gaussian

Gaussian is one of the most robust and powerful software packages for modeling quantum chemical problems. The Gaussian09 (G09) and Gaussian16 (G16) binaries are available on Hyak for all UW Seattle students. You must be a member of the ligroup-gaussian Unix group in order to access the program. Access can be requested by contacting Prof. Xiaosong Li at xsli@uw.edu.

Users must load the g09.d01, g09.e01, or g16.a03 modules in order to set up the proper environment. Note that Mox does not have g09.d01 installed. This line should be included in your submission script. Note that these modules set up the /scr folder as your scratch directory, which has a 100 Gb limit on Ikt.

module load contrib/g09.d01
module load contrib/g09.e01
module load contrib/g16.a03

Now you can submit your calculation with the g09 or g16 commands.

g09 file.com
g16 file.com

There is a program to help you submit your Gaussian calculations here. The gaussian-sub.py program will generate a PBS or SBATCH submission script based on how you answer a series of questions. It can set up calculations to run on one or multiple nodes and take advantage of the bf/ckpt queue if necessary. If using the STF nodes, the script will also check your Gaussian input file for inconsistencies with the allocated resources.

The script will modify a line of your Gaussian input file if you are requesting to use more than one node

%LindaWorker

to reflect the nodes allocated by the Hyak scheduler. Some versions of Gaussian has permissions issues when using Linda, so it’s recommended that you included

%UseSSH

when performing a Linda job. There is a known bug in g09.d01, so you may also want to include the following argument to your job specification

Int=NoLinDyn

The later versions, g09.e01 and g16.a03, do not have this issue and do not require this keyword.

If using the bf/ckpt queue, the script will build a PBS/SBATCH submission script to copy your old log file to a new name whenever it resubmits so log files are never overwritten. It does not account for the different ways you may be checkpointing and restarting different calculations, however. Your input file and checkpoint and read-write files must still be set up correctly. The bf queue is only recommended for experienced Gaussian users that are familiar with how checkpointing and restarting is done for the type of calculation they are running.