Templates for Grid Engine queue submission scripts are available for batch Gaussian jobs in /opt/shared/templates/gridengine/gaussian. Copy and edit the template based on your job by following the usage described in g09.qs.
/opt/shared/templates/gridengine/gaussian on a specific cluster for changes in existing templates, or the addition of new templates, designed to provide the best performance for a particular version of Gaussian on that cluster.
Starting in Univa Grid Engine 8.2 on Farber, a job class is available that simplifies the submission of Gaussian jobs.
A "job class" is a template created by the system administrator that defines implicit options that will be applied to a qsub job submission. For Gaussian jobs the "gaussian" job class can be used. There are several variants of the job class:
| Job Class | Properties |
|---|---|
| gaussian | 10 cores (half node) |
| gaussian.single | 1 core |
| gaussian.small | 2 cores |
| gaussian.large | 20 cores (full node) |
Given a Gaussian input file, H2O.com,
# M06 opt water optimization 0 1 O H 1 r1 H 1 r1 2 a1 r1=0.9 a1=120.0
the user need not write a job script but can issue the following command:
qsub -jc gaussian.single -N water -- H2O.com
A job will be submitted that when executed uses the default version of Gaussian (e.g. g09d01) on a single processor with the H2O.com input file. To use a full node for the job, only the job class needs to be modified:
qsub -jc gaussian.large -N water -- H2O.com H2O-20C.log