Pittsburgh Supercomputing Center 

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MOLPRO

MOLPRO is a complete system of ab initio programs for molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from a number of other authors. As distinct from other commonly used quantum chemistry packages, the emphasis is on highly accurate computations, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and associated methods. The recently developed explicitly correlated coupled-cluster methods yield CCSD(T) results with near basis set limit accuracy already with double-ζ or triple-ζ basis sets, thus reducing the computational effort for calculations of this quality by two orders of magnitude. Using local electron correlation methods, which significantly reduce the increase of the computational cost with molecular size, accurate ab initio calculations can be performed for much larger molecules than with most other programs.

Installed on blacklight.

Usage

Writing temporary files

Important note:  While it is running, MOLPRO creates temporary files, which are not needed once the job ends. It is important that these temporary files be written to $SCRATCH_RAMDISK instead of $SCRATCH. To write your temporary files to $SCRATCH_RAMDISK, use the -d option to the molpro command.

Not using $SCRATCH_RAMDISK for these temporary files can cause adversely affect  system performance, and may cause your job to be killed.

Running small jobs

Running multiple small jobs places a burden on the scheduler and can be inconvenient. You can include multiple smaller jobs in one script and submit them in one PBS job. This process is called packing jobs. To run multiple small jobs in one PBS script, use the dplace or omplace (for OpenMP jobs) commands. See the blacklight document for more details, or see the example jobs.

Submitting a job

To use MOLPRO, prepare a job script to:

  1. Set up the module command.
  2. Load the molpro module

    There may be more than one version of molpro installed. You should load the module for the specific version that you want to use. To see what versions are available, type

    module availabile molpro

    This example shows that two versions are installed, 2010.1 and 2012.1

    tg-login1:~> module avail molpro
    -------------------------- /usr/local/opt/modulefiles --------------------------
    molpro/molpro2010.1 molpro/molpro2012.1
    

    To see which is the default version, type

    module show molpro

    Here, 2012.1 is the default version.

    tg-login1:~> module show molpro
    -------------------------------------------------------------------
    /usr/local/opt/modulefiles/molpro/molpro2012.1:
    prepend-path     PATH /usr/local/packages/molpro/MOLPRO.2012.1/bin
    -------------------------------------------------------------------
    

    To load the default version, just type

    module load molpro

    To load a different version, specify the specific module name, for example

    module load molpro2010.1
  3. Invoke MOLPRO with a command similar to:
    molpro -n $PBS_NCPUS -d $SCRATCH_RAMDISK inputfile
    

Submit your job script with the qsub command.

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