From FarmShare

Revision as of 19:59, 23 April 2012

Example script for automation of submission script creation and submission to qsub of multiple jobs or to submit directly from a program such as Gaussview.

Using example for gaussian calculation: Gaussian

qsubl <JobFile(s).com>

#!/bin/bash

#Replaces com with script for all JobFile(s)
script_files=`echo "$*" | sed -e "s/\.com/.script /g"`

#Loops through all script file(s) to create submission script & submits to cluter
for file in $script_files; do
     echo "#!/bin/bash" > $file.script
     echo "#$ -N $file" >> $file.script
     echo "#$ -cwd" >> $file.script
     echo "#$ -pe fah 4" >> $file.script
     echo '/usr/sweet/bin/g09 $JOB_NAME.com $JOB_NAME.log' >> $file.script

     qsub $file.script
done

To setup Gaussview to work with this script and submit jobs to Barley

File --> Preferences --> Gaussian Setup

Click Calculation

On Link 0 Tab 

Memory Limit Specify = 8 GB

Shared Processors Specify = 4

Click Retain

File --> Preferences --> Job Setup

Select Application: Gaussian

Command Line: qsubl @INFILE

Gaussian Calculation Setup

Setup Calculation and Click Submit

Save file as .com

Job will be submitted to Barley

Will get error that log file is not found. Just ignore.