[molpro-user] Can CCSD/EOM-CCSD part be run in parallel using OMP/MPI hybrid scheme?
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
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,
More information about the Molpro-user