[gmx-users] Performance (GMX4.6.1): MPI vs Threads

Szilárd Páll szilard.pall at cbr.su.se
Thu May 16 19:26:53 CEST 2013

I'm not sure what you mean by "threads". In GROMACS this can refer to
either thread-MPI or OpenMP multi-threading. To run within a single
compute node a default GROMACS installation using either of the two
aforementioned parallelization methods (or a combination of the two)
can be used.


On Thu, May 16, 2013 at 6:57 PM, Thomas Schlesier <schlesi at uni-mainz.de> wrote:
> Dear all,
> if one performs a parallel calculation on a single node / computer with more
> than 1 core, is there a speed difference between MPI and Threads?
> Problem is for gromacs 4.6.1 i'm facing problems to link it to OpenMpi. A
> serial version (without threads) worked, so i think i should be able to
> compile a version which supports threads.
> Since we only run calculations on a single node on our cluster (no
> infini-band), i'm wondering if the programm with threads would be sufficient
> in our case.
> Greetings
> Thomas
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