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:
- Set up the module command.
- Load the molpro module:
module load molpro
- Invoke MOLPRO with a command similar to:
molpro -n $PBS_NCPUS -d $SCRATCH_RAMDISK inputfile
Submit your job script with the qsub command.
