[gmx-developers] Hybrid MPI + Threads

[Roland Schulz]

Hi,

yes that is correct for 4.5. For 4.6 you will be able to run with
MPI+OpenMP for PME. If you want to try it you can get it using
git clone -b threading git://git.gromacs.org/gromacs.git
We would welcome any feedback you can give us on the OpenMP performance.

We currently don't have any version which uses MPI+threads for the non-PME part.

Roland

On Thu, Mar 3, 2011 at 11:50 AM, Mathias PUETZ <mpuetz at de.ibm.com> wrote:
> 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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