[molpro-user] How to activate OpenMP ???

Gerald Knizia knizia at theochem.uni-stuttgart.de
Thu Mar 31 12:09:02 BST 2011

On Thursday 31 March 2011 11:16, Evgeniy Gromov wrote:
> I am trying (without any success) to make molpro2010.1 run
> 2 mpi + 6 OpenMP (threads) but I  do not see any
> threads, only MPI processes. I tried both the "-t" option and
> setting up OMP_NUM_THREADS=6 but got no effect. My starting
> command is
> molpro -n 2 -t 6 -m100m test.inp
> Any idea what magic should one apply to make it run?

This only works when molpro was compiled with OpenMP-support (-openmp in 
configure). However, at this moment there are only very few programs which 
actually use OpenMP-parallelization, so this may not be worth the effort.
Gerald Knizia

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