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Molpro

Introduction

MOLPRO is a complete software package used for accurate ab-initio quantum chemistry calculations. For more information, see the official webpage.

License

MOLPRO software package is available only to users that have a valid license. Contact support to enable access to MOLPRO if you have a valid license appropriate for running on our cluster (e.g. academic research group licence, parallel execution).

To run MOLPRO, you need to have a valid license token present in HOME/.molpro/token. You can download the token from MOLPRO website.

Installed Version

On Anselm, the current version is 2010.1, patch level 45, parallel version compiled with Intel compilers and Intel MPI.

Compilation parameters are default:

Parameter Value
max number of atoms 200
max number of valence orbitals 300
max number of basis functions 4095
max number of states per symmetry 20
max number of state symmetries 16
max number of records 200
max number of primitives maxbfn x [2]

Running

MOLPRO is compiled for parallel execution using MPI and OpenMP. By default, MOLPRO reads the number of allocated nodes from PBS and launches a data server on one node. On the remaining allocated nodes, compute processes are launched, one process per node, each with 16 threads. You can modify this behavior by using the -n, -t, and helper-server options. For more details, see the MOLPRO documentation.

Note

The OpenMP parallelization in MOLPRO is limited and has been observed to produce limited scaling. We therefore recommend to use MPI parallelization only. This can be achieved by passing the mpiprocs=16:ompthreads=1 option to PBS.

You are advised to use the -d option to point to a directory in SCRATCH file system - Salomon. MOLPRO can produce a large amount of temporary data during its run, so it is important that these are placed in the fast scratch file system.

Example jobscript

#PBS -A IT4I-0-0
#PBS -q qprod
#PBS -l select=1:ncpus=16:mpiprocs=16:ompthreads=1

cd $PBS_O_WORKDIR

# load Molpro module
module add molpro

# create a directory in the SCRATCH filesystem
mkdir -p /scratch/$USER/$PBS_JOBID

# copy an example input
cp /apps/chem/molpro/2010.1/molprop_2010_1_Linux_x86_64_i8/examples/caffeine_opt_diis.com .

# run Molpro with default options
molpro -d /scratch/$USER/$PBS_JOBID caffeine_opt_diis.com

# delete scratch directory
rm -rf /scratch/$USER/$PBS_JOBID

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