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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).