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Usage of Molpro on JURECA

There are two process-based versions installed, one using the global array toolkit for communication (molpro_ga.exe) and another using an mpi-based molpro-specific communication library (molpro_mpi.exe). These versions can be accessed via the following commands:

module load Intel
module load ParaStationMPI
module load imkl
module load Molpro.2010.1
srun --ntasks=24 [molpro_options] molpro_mpi.exe
or
srun --ntasks=24 [molpro_options] molpro_ga.exe

Documentation

Please refer to

  • $MOLPRO_ROOT/doc/manual.pdf and
  • $MOLPRO_ROOT/doc/quickstart.pdf

Recommended molpro_options

OptionDescription
-d $WORK/scratchscratch directory
-m wordsmemory per process in 8byte-units
-G wordsglobal array distributed memory (molpro_ga.exe only)
-S sfscratch files are shared among processes
--node-helper-serversingle data server per node (molpro_mpi.exe only)

Examples

Examples can be found in $MOLPRO_ROOT/examples. To run an example, do the following:

cp $MOLPRO_ROOT/examples/h2o_mrci_vtz.com .
srun --ntasks=4 -d 'pwd' -S sf --node-helper-server molpro_mpi.exe h2o_mrci_vtz.com


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