Show pageOld revisionsBack to top This page is read only. You can view the source, but not change it. Ask your administrator if you think this is wrong. ====== 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> software/gaussian/farber.txt Last modified: 2021-04-27 16:21by 127.0.0.1