Faculty for Chemistry and Pharmacy - Group of Prof. Zipse
 

SGE script file for ORCA 2.6.4

The following script file can be used to run an ORCA 2.6.4 input file (e.g. test3.inp) through the SGE queueing system in sequential mode ( using only one CPU) on one of the 1-CPU maschines. In order for this script to work the actual input file test3.inp is expected to be located in the current working directory:

#!/bin/bash
#$ -S /bin/bash
#$ -cwd
#$ -N test3       
#$ -q seq 
#### This line has to be
#######
export ORCA_SCRDIR=/scr1/$USER
export PATH=$PATH:/scr1/orca_2.6.4/orca_i686_exe
export OLDDIR=`pwd`

cp $OLDDIR/$JOB_NAME.inp  $ORCA_SCRDIR/$JOB_NAME.inp
orca  $ORCA_SCRDIR/$JOB_NAME.inp > $OLDDIR/$JOB_NAME.out
mv $ORCA_SCRDIR/$JOB_NAME.gbw $OLDDIR/$JOB_NAME.gbw
rm -f $ORCA_SCRDIR/$JOB_NAME.inp

The ORCA output file generated by this script is named test3.out. The second to the last line moves the binary summary file "test3.gbw" to the working directory.
The following script sends the same job to one of the dual-Xeon maschines:

#!/bin/bash
#$ -S /bin/bash
#$ -cwd
#$ -N ytest3
#$ -q 2p
#### This line has to be
#######
export ORCA_SCRDIR=/scr1/$USER
export PATH=$PATH:/scr1/orca_2.6.4/orca_P4_exe
export OLDDIR=`pwd`


cp $OLDDIR/$JOB_NAME.inp $ORCA_SCRDIR/$JOB_NAME.inp
orca  $ORCA_SCRDIR/$JOB_NAME.inp > $OLDDIR/$JOB_NAME.out
mv $ORCA_SCRDIR/$JOB_NAME.gbw $OLDDIR/$JOB_NAME.gbw
rm -f $ORCA_SCRDIR/$JOB_NAME.inp

In both cases the job will execute using only one CPU.
 


last changes: 04.11.2007, HZ
questions & comments to: zipse@cup.uni-muenchen.de