Gaussian

Gaussian is computational chemistry software that is most of our most popular software packages.

Version 09 is installed on Sequoia and version 16 (Revision C.01) is installed on Maple. The version currently installed will not run on Maple’s GPUs.

Unfortunately, the license to run a single Gaussian job across multiple nodes is quite expensive, so Gaussian jobs on our systems can only run on multiple cores on a single node.

g09sub

On Sequoia and Catalpa there is a script called g09sub that will write a PBS script and submit it for you. Just run it without arguments for more information.

Example jobs

The Sequoia example job can be found at /usr/local/apps/example_jobs/g09_sequoia_example. It will work on Catalpa as well. The example job for Maple can be found at /usr/local/apps/example_jobs/g16_maple_example.

Maple’s example job detects whether it is on an old node or new node and uses the appropriate version of Gaussian (AVX or AVX2). Maple’s PBS tries to assign jobs to the newer nodes first, so jobs will generally end up on the newer nodes (AVX2) unless it requests lots of resources or the system is busy.

Gaussian utilities

Unfortunately, there is no module for Gaussian due to the way it is setup. To run Gaussian interactively, or use its utility programs, first run:

On Sequoia or Catalpa:

export g09root=/usr/local/apps/ 
source $g09root/g09/bsd/g09.profile

On Maple:

export g16root=/usr/local/apps/gaussian/g16-c01-avx 
. $g16root/g16/bsd/g16.profile

These lines are already included in the example PBS scripts.