[gmx-developers] MPI with or without OpenMP

Dominik 'Rathann' Mierzejewski dominik at greysector.net
Thu Apr 23 10:27:38 CEST 2015

Dear developers,
I'm the new maintainer of Fedora packages of GROMACS.

What is your recommendation regarding MPI-enabled builds:
should I compile with thread-level (OpenMP) parallelization
enabled or not?

In another package I maintain, cp2k, there are separate builds
with and without OpenMP.

Also, what is the relation between GMX_THREAD_MPI and GMX_OPENMP?
I guess both should not be enabled at the same time.

Fedora http://fedoraproject.org/wiki/User:Rathann
RPMFusion http://rpmfusion.org
"Faith manages."
        -- Delenn to Lennier in Babylon 5:"Confessions and Lamentations"

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