[molpro-user] Can CCSD/EOM-CCSD part be run in parallel using OMP/MPI hybrid scheme?

Andy May MayAJ1 at cardiff.ac.uk
Fri May 31 12:31:43 BST 2013


Hardly any of Molpro contains OMP parallelization so I would recommend 
to stick to MPI only. OMP builds place an extra restriction that the 
Fortran and C/C++ compilers have to be the same vendor otherwise you 
will get garbage results (hopefully configure should catch that and warn 

Best wishes,


On 17/05/13 16:31, Evgeniy Gromov wrote:
> Dear Developers and Users of Molpro,
> I wonder if the CCSD/EOM-CCSD part of Molpro can use OMP (thread)
> parallelization in addition to the MPI one (i.e. hybrid OMP/MPI)
> and whether it is worth using it?
> Many thanks!
> Best regards,
> Evgeniy

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