Molpro
Contents
Molpro¶
Setting up the environment¶
To set up the environment load the version of the software that you want to use. For example for version 2010.1.25
use:
$ module add molpro/2010.1.25
Scratch files¶
Molpro writes a larges amount of temporary or scratch files. By default these are written to /scratch
directory on compute nodes. The /scratch
directories are usually fairly small and may fill up quickly causing jobs to fail. In this case, to avoid these failures you may need to change the location of the scratch files. You can redirect these scratch files to your directory on the high speed filesystem /nobackup
, using the -d
switch. For example:
$ molpro -d /nobackup/your_scratch_directory
The directory /nobackup/your_scratch_directory
is a directory that you create in the /nobackup
area. This is most likely to be in your /nobackup
area. Read more about the /nobackup
filesystem here.
It is best to use the version of molpro installed on the system as it is installed and tested to run most efficiently but if you do choose to install your own version of molpro you will need to configure it so that it uses the /scratch
area or you should use the -d $TMPDIR
or -d /scratch
in your command line when you submit your job to the batch system.
Example job scripts¶
Serial job submission¶
To run jobs through the batch scheduler, you need to submit them by using the command qsub <script name>
. The command to launch the serial version of molpro is molpro
. Below is an example job script. The example script below requests 1Gb RAM for 2 hours, using the current environment and running from the current working directory:
#!/bin/bash
#$ -l h_rt=2:0:0
#$ -l h_vmem=1G
#$ -V
#$ -cwd
molpro -d /nobackup/your_scratch_directory