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--- software:gaussian:farber [2017-10-23 17:01] – created sraskar
+++ software:gaussian:farber [2021-04-27 16:21] (current) – external edit 127.0.0.1
@@ Line 1: / Line 1: @@
+====== 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
+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>