Gaussian on Farber

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.

It is a good idea to periodically check in /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,,
#  M06   opt

water optimization

0 1
H  1  r1
H  1  r1  2  a1


the user need not write a job script but can issue the following command:

  qsub -jc gaussian.single -N water --

A job will be submitted that when executed uses the default version of Gaussian (e.g. g09d01) on a single processor with the 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-20C.log
  • software/gaussian/farber.txt
  • Last modified: 2021-04-27 16:21
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