Faculty for Chemistry and Pharmacy - Group of Prof. Zipse
 

SGE script file for MOLPRO 2006

The following script file can be used to run a MOLPRO 2006 input file (e.g. test2.ini) through the SGE queueing system in sequential mode ( using only one CPU) on a 2-processor maschine. In order for this script to work the actual input file test2.ini is expected to be located in the current working directory:

#!/bin/bash
#$ -S /bin/bash
#$ -cwd
#$ -N test2
#$ -q 2p
#### This line has to be
export M02DIR=/scr1/molpro2006.1
export OLDDIR=`pwd`
cd $OLDDIR
$M02DIR/bin/molpro $JOB_NAME.ini

The MOLPRO output file generated by this script is named test2.out.