[gmx-developers] Gromacs 5.0 benchmarks

[Mark Abraham]

Hi,

Yes we've had a few requests for these. I can share e.g. the .tpr files
easily enough but attempting to reproduce them requires driver scripts to
scan parameters, etc. and I don't have time right now to make those usable
in the hands of others on arbitrary HPC platforms and job schedulers.
What's the purpose of the benchmarking? Are you better served by getting
examples of actual .tpr files used by your users, and using those?

Mark

On Thu, Jul 7, 2016 at 12:43 PM Vedran Miletić <vedran at miletic.net> wrote:

> On 07/06/2016 05:54 PM, Kevin Chen wrote:
> > Dear GROMACS developers,
> >
> > We are currently in the process of benchmarking GROMACS5.1.2 on our
> > local HPC systems. There are some nice results posted online
> > (http://www.gromacs.org/@api/deki/files/240/=gromacs-5.0-benchmarks.pdf).
> I
> > was wondering if anybody can kindly share the files (such as, pdbs,
> > mdps, tops and tprs) used for those tests? We’d like to see if we could
> > reproduce any of those results.
> >
> >
> >
> > Thank you in advance!
> >
> >
> >
> > Kevin Chen
> >
>
> Hi Kevin,
>
> for benchmarking, the following files may be what you are looking for:
> ftp://ftp.gromacs.org/pub/benchmarks/
>
> Regards,
> Vedran
>
> --
> Vedran Miletić
> vedran.miletic.net
> --
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