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MOLPRO

MOLPRO is a software package geared towards accurate ab initio quantum chemistry calculations. The emphasis in the program is on highly accurate computations, with extensive treatment of the electron correlation problem through the multireference configuration interaction, coupled cluster and associated methods.

Available

  • Puhti: 2023.2

License

  • The use of the software is restricted to non-commercial research.

Usage

Initialise MOLPRO on Puhti:

module load molpro/2023.2

Molpro has been built with the Global Arrays toolkit (--with-mpi-pr) that allocates one helper process per node for parallel MPI runs.

Example batch script for Puhti using MPI parallelization

#!/bin/bash
#SBATCH --partition=test
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=40 # MPI tasks per node
#SBATCH --account=<project>  # insert here the project to be billed 
#SBATCH --time=00:10:00           # time as `hh:mm:ss`

module load molpro/2023.2

export MOLPRO_TMP=$PWD/MOLPRO_TMP_$SLURM_JOB_ID
mkdir -p $MOLPRO_TMP

$MOLPROP -d$MOLPRO_TMP -I$MOLPRO_TMP -W$PWD test.com
rm -rf $MOLPRO_TMP

Note

Particularly some of the wavefunction-based electron correlation methods can be very disk I/O intensive. Such jobs benefit from using the fast local storage on Puhti. Using local disk for such jobs will also reduce the load on the Lustre parallel file system.

Example batch script for Puhti using MPI parallelization and local disk (NVMe)

#!/bin/bash
#SBATCH --partition=small
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=40 # MPI tasks per node
#SBATCH --account=<project>  # insert here the project to be billed 
#SBATCH --time=00:10:00      # time as `hh:mm:ss`
#SBATCH --gres=nvme:100      # requested local disk space in GB 

module load molpro/2023.2
export MOLPRO_TMP=$LOCAL_SCRATCH/$SLURM_JOB_ID
mkdir -p $MOLPRO_TMP

$MOLPROP -d$MOLPRO_TMP -I$MOLPRO_TMP -W$PWD test.com
rm -rf $MOLPRO_TMP

Example of scalability

The performance of Molpro depends a lot on the system size and which computational model is used. The following table shows the wall time used (in seconds) for a single-point energy calculation on benzene (C6H6) at CCSD(T)/aug-cc-pVTZ level, as function of the number of cores. The table shows also the corresponding timings when the local disk (NVMe) is used. Note that the parallel runs allocate one core per node for a helper process, hence there is one core less per node used for the actual calculation.

Cores Wall time/Lustre (s) Wall time/NVMe (s)
1 11749 10962
5 3254 3228
10 1730 1561
20 1394 1239
40 1112 814
2x20 786 729
2x40 716 701

References

All publications resulting from use of MOLPRO must acknowledge the following three references.

  1. H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby and M. Schütz, WIREs Comput Mol Sci 2, 242–253 (2012), doi: 10.1002/wcms.82
  2. Hans-Joachim Werner, Peter J. Knowles, Frederick R. Manby, Joshua A. Black, Klaus Doll, Andreas Heßelmann, Daniel Kats, Andreas Köhn, Tatiana Korona, David A. Kreplin, Qianli Ma, Thomas F. Miller, III, Alexander Mitrushchenkov, Kirk A. Peterson, Iakov Polyak, Guntram Rauhut, and Marat Sibaev J. Chem. Phys. 152, 144107 (2020). doi:10.1063/5.0005081
  3. MOLPRO, version 2023.2 , a package of ab initio programs, H.-J. Werner, P. J. Knowles, P. Celani, W. Györffy, A. Hesselmann, D. Kats, G. Knizia, A. Köhn, T. Korona, D. Kreplin, R. Lindh, Q. Ma, F. R. Manby, A. Mitrushenkov, G. Rauhut, M. Schütz, K. R. Shamasundar, T. B. Adler, R. D. Amos, J. Baker, S. J. Bennie, A. Bernhardsson, A. Berning, J. A. Black, P. J. Bygrave, R. Cimiraglia, D. L. Cooper, D. Coughtrie, M. J. O. Deegan, A. J. Dobbyn, K. Doll and M. Dornbach, F. Eckert, S. Erfort, E. Goll, C. Hampel, G. Hetzer, J. G. Hill, M. Hodges and T. Hrenar, G. Jansen, C. Köppl, C. Kollmar, S. J. R. Lee, Y. Liu, A. W. Lloyd, R. A. Mata, A. J. May, B. Mussard, S. J. McNicholas, W. Meyer, T. F. Miller III, M. E. Mura, A. Nicklass, D. P. O'Neill, P. Palmieri, D. Peng, K. A. Peterson, K. Pflüger, R. Pitzer, I. Polyak, P. Pulay, M. Reiher, J. O. Richardson, J. B. Robinson, B. Schröder, M. Schwilk and T. Shiozaki, M. Sibaev, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, J. Toulouse, M. Wang, M. Welborn and B. Ziegler, see https://www.molpro.net.

Some journals insist on a shorter list of authors; in such a case, the following should be used instead.

  1. MOLPRO, version 2023.2, a package of ab initio programs, H.-J. Werner, P. J. Knowles, and others, see https://www.molpro.net.

Depending on which programs are used, additional references should also be cited. For instructions see the manual.

More information

Last update: November 1, 2023