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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

links

• http://accc.uic.edu/answer/how-do-i-use-gaussian
• http://www.gaussian.com/g_tech/g_ur/m_running.htm