This page has not been updated yet. The page does not reflect the transition from PBS to Slurm.
MOLPRO is a complete software package used for accurate ab-initio quantum chemistry calculations. For more information, see the official webpage.
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.
For the current list of installed versions, use:
$ ml av Molpro
Compilation parameters are default:
|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 |
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. You can modify this behavior by using the
helper-server options. For more details, see the MOLPRO documentation.
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=128:ompthreads=1 option to PBS.
You are advised to use the
-d option to point to a directory in SCRATCH file system. 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.
#PBS -A IT4I-0-0 #PBS -q qprod #PBS -l select=1:ncpus=128:mpiprocs=128:ompthreads=1 cd $PBS_O_WORKDIR # load Molpro module ml Molpro/mpp-2021.1.0.linux_x86_64_openmp # create a directory in the SCRATCH filesystem mkdir -p /scratch/project/IT4I-0-0/$PBS_JOBID cd /scratch/project/IT4I-0-0/$PBS_JOBID # copy an example input cp $EBROOTMOLPRO/examples/caffeine_opt_diis.com . # run Molpro with default options molpro -d /scratch/project/IT4I-0-0/$PBS_JOBID caffeine_opt_diis.com exit 0