[gmx-developers] Hybrid MPI + Threads

[Mathias PUETZ]

Hi,

is my understanding correct, that GROMACS 4.5 can either run with threads
or MPI ?
Or is there some way to run it in hybrid mode. i.e. external MPI +
threads ?
The latter will be pretty much needed to get decent performance on future
BG/Q machines.

Mit freundlichen Grüßen / Kind regards

Dr. Mathias Puetz

Application Performance Specialist
IBM Sales & Distribution,
STG Sales / Industries Deep Computing FTSS
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