====== 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''.

<note tip>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.</note>

===== Batch job using Job Class =====

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'',

<code - H2O.com>
#  M06   opt

water optimization

0 1
O
H  1  r1
H  1  r1  2  a1

r1=0.9
a1=120.0
</code>


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

<code>
  qsub -jc gaussian.single -N water -- H2O.com
</code>

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:

<code>
  qsub -jc gaussian.large -N water -- H2O.com H2O-20C.log
</code>