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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 fah 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 example so only need to change name of gaussian input in a single place.

#!/bin/bash
#$ -N g09_example
#$ -cwd
#$ -pe fah 4

/usr/sweet/bin/g09 $JOB_NAME.com $JOB_NAME.log

Submit the script:

qsub g09_example.script