Gaussian
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(Difference between revisions)
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Line "#$ -N example" sets $JOB_NAME to be g09_example so only need to change name of gaussian input name in a single place. | Line "#$ -N example" sets $JOB_NAME to be g09_example so only need to change name of gaussian input name in a single place. | ||
| - | < | + | <source lang=sh>#!/bin/bash |
#$ -N g09_example | #$ -N g09_example | ||
#$ -cwd | #$ -cwd | ||
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/usr/sweet/bin/g09 $JOB_NAME.com $JOB_NAME.log | /usr/sweet/bin/g09 $JOB_NAME.com $JOB_NAME.log | ||
| - | </ | + | </source> |
<br> Submit the script: | <br> Submit the script: | ||
| - | < | + | <source lang=sh>qsub g09_example.script</source> |
Revision as of 10:48, 1 August 2012
How to setup and run Gaussian (g09) calculation on Barley. Gaussian calculations must run on a single node.
Setup Gaussian Input (g09_example.com). Below is for O2. Make sure to specfiy %mem and %nproc. Here 4 processors and 8GB RAM (2GB/proc). %nproc must be equal or less then total number of processors on a single node (See Main Page#Technical_details). As of April 2012 max processors is 24.
%mem=8GB %nproc=4 %chk=g09_example.chk #t sp b3lyp/6-31g This is an example gaussian job file 0 3 O 0.00000 0.0000 0.0000 O 1.22000 0.0000 0.0000
Setup Job Script: g09_example.script
Important parameter "#$ -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 $JOB_NAME to be g09_example so only need to change name of gaussian input name in a single place.
#!/bin/bash #$ -N g09_example #$ -cwd #$ -pe fah 4 /usr/sweet/bin/g09 $JOB_NAME.com $JOB_NAME.log
Submit the script:
qsub g09_example.script
