Setting up the license
Molpro is installed on the systems and is available for users that have access to a departmental license. To list the installed versions of Molpro use the command:
$ module avail molpro
The details of the license should be obtained from your departmental IT staff or the relevant member of staff in your department/faculty. These details need to be kept in a “token” file in your account. To do this use the following steps:
$ mkdir $HOME/.molpro $ echo "license_details" > $HOME/.molpro/token
where license_details are the details obtained from your department.
Alternatively, the license can be set up using the environmental variable $MOLPRO_KEY by using the command below, either in your scripts or on the command line:
Setting up the environment
To set up the environment load the version of the software that corresponds to the license provided. For example for version 2010.1.24 use:
$ module add molpro/2010.1.24
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. Information about our /nobackup is available https://arc.leeds.ac.uk/using-the-systems/getting-started/nobackup/.
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