Gaussian
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+ | To start gaussian: 'module load gaussian', 'which g09'. | ||
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How to setup and run Gaussian (g09) calculation on Barley. Gaussian calculations must run on a single node. | How to setup and run Gaussian (g09) calculation on Barley. Gaussian calculations must run on a single node. | ||
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<br> Submit the script: | <br> Submit the script: | ||
<source lang=sh>qsub g09_example.script</source> | <source lang=sh>qsub g09_example.script</source> | ||
+ | |||
+ | ==links== | ||
+ | *http://accc.uic.edu/answer/how-do-i-use-gaussian | ||
+ | *http://www.gaussian.com/g_tech/g_ur/m_running.htm |
Revision as of 12:58, 26 September 2013
To start gaussian: 'module load gaussian', 'which g09'.
How to setup and run Gaussian (g09) calculation on Barley. Gaussian calculations must run on a single node.
Setup Gaussian Input (g09_example.com). Below is for O2. Make sure to specfiy %mem and %nproc. Here 4 processors and 8GB RAM (2GB/proc). %nproc must be equal or less then total number of processors on a single node (See Main Page#Technical_details). As of April 2012 max processors is 24.
%mem=8GB %nproc=4 %chk=g09_example.chk #t sp b3lyp/6-31g This is an example gaussian job file 0 3 O 0.00000 0.0000 0.0000 O 1.22000 0.0000 0.0000
Setup Job Script: g09_example.script
Important parameter "#$ -pe shm 4" requests a single node with 4 processors. Change number to change number of requested processors. Match value in %nproc.
Line "#$ -N example" sets $JOB_NAME to be g09_example so only need to change name of gaussian input name in a single place.
#!/bin/bash #$ -N g09_example #$ -cwd #$ -pe shm 4 module load gaussian g09 $JOB_NAME.com $JOB_NAME.log
Submit the script:
qsub g09_example.script