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

Szilárd Páll szilard.pall at cbr.su.se
Thu May 16 19:28:48 CEST 2013

PS: if your compute-nodes are Intel of some recent architecture
OpenMP-only parallelization can be considerably more efficient.

For more details see

On Thu, May 16, 2013 at 7:26 PM, Szilárd Páll <szilard.pall at cbr.su.se> wrote:
> 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.
> --
> Szilárd
> 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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