Attention

WARNING: From 9am on 19th August until 5pm on 2nd September there will be no access to the Stanage HPC cluster.

We will send an email to notify you when Stanage is back online and available for job submission.

Attention

The ShARC HPC cluster was decommissioned on the 30th of November 2023 at 17:00. It is no longer possible for users to access that cluster.

Molpro

Molpro is a comprehensive system of ab initio programs for advanced molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from many other authors.

Usage

Molpro 2015.1.22 can be activated using the module file:

module load apps/molpro/2015.1.22/binary

The Molpro executable is molpro.

Important note: Only licensed users of Molpro are entitled to use the code; refer to Molpro’s website for license details: http://www.molpro.net/info/products.php?portal=visitor&choice=Licence+types. Access to Molpro on ShARC is restricted to members of the unix group molpro. To be added to this group, please contact research-it@sheffield.ac.uk and provide evidence of your eligibility to use Molpro.

Batch jobs

Users are encouraged to write their own batch submission scripts. The following is an example batch submission script, my_job.sh, to run molpro and which is submitted to the queue by typing qsub my_job.sh.

#!/bin/bash
#$ -cwd
#$ -l h_rt=00:30:00
#$ -l rmem=2G
#$ -pe mpi 4

module load apps/molpro/2015.1.22/binary

molpro -n 4 my_input.inp

The script requests 4 cores using the Open MPI parallel environment mpi with a runtime of 30 mins and 2 GB of real memory per core. The Molpro input file is my_input.inp.

Installation notes

Molpro 2015.1.22 was installed as a binary installation using the install_molpro.sh script; the module file is /usr/local/modulefiles/apps/molpro/2015.1.22/binary.

The Molpro 2015.1.22 installation was tested by running a batch job using the my_job.sh batch script, above, and an example input file from Molpro’s quick-start website (http://www.molpro.net/info/2015.1/doc/quickstart/index.html).