[gmx-developers] Benchmark simulation

[Roland Schulz]

On Thu, Oct 10, 2013 at 5:17 AM, Matthieu.Dreher at imag.fr <
Matthieu.Dreher at imag.fr> wrote:

> Hi,
>
> I'm currently doing some benchmarking with Gromacs 4.6 and I struggle
> a bit to get scalability after 512 cores. As model I have a 5 million
> coarse grain simulation which should be enough to get a good
> scalability for several thousands of cores. I followed all the steps
> described here
> http://www.gromacs.org/Documentation/Performance_checklist but with
> Intel compiler 12.1 and Intel MPI 4.0.3. I was wondering if there was
> a benchmark suite somewhere for comparaison? It seems there was some
> discussion about it
> (http://comments.gmane.org/gmane.science.biology.gromacs.devel/4513)
> but I don't know if you actually made the data set available.
>

No. This hasn't been finished. If you send an email with you hardware (e.g.
type of network and cpu) and your md.log performance output to the
gmx-users list, you should get suggestions of how to improve the scaling.

Roland

>
> Best regards
>
> Dreher Matthieu
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