[gmx-users] Performance advice for newest Pascal architecture

[Mark Abraham]

Hi,

There's not a great deal of change that is specific to Pascal. It's more
and better and faster, and if running PME you'd want to improve your ratio
of CPU cores to GPUs (e.g. put fewer Pascal GPUs in a node than earlier
generation). We are working on PME running on GPUs, hopefully for this
year's release, but it won't yet be such that you'd get away with a cheap
CPU.

Mark

On Thu, Mar 9, 2017 at 11:59 AM Téletchéa Stéphane <
stephane.teletchea at univ-nantes.fr> wrote:

> Dear colleagues,
>
> We are willing to invest on nodes for GROMACS-specific calculations, and
> trying to best the best for our bucks (as everyone).
>
> For now our decisions comes close to nodes using the following
> configuration:
>
> 2 * Xeon E5-2630 v4
> 1 P100 or 2 * P5000 or 2 * K40
> Cluster node interconnection: Intel OmniPath
>
> Our system will will range from 50k to 200k atoms most of the time,
> using AMBER-99SB-ILDn, GROMCAS 2016.1 and above.
>
> I am aware of various benchmark and recommandations like "Best Bang for
> your Bucks", but is there any reference (internal may be) for latest
> Pascal architecture, or any general advice against/for ?
>
> Thanks a lot in advance for the feedback, if we are able to benchmark on
> our systems using the different setups above we'll share as possible by
> the upstream vendor the results.
>
> Stéphane
>
> --
> Assistant Professor in BioInformatics, UFIP, UMR 6286 CNRS, Team Protein
> Design In Silico
> UFR Sciences et Techniques, 2, rue de la Houssinière, Bât. 25, 44322
> Nantes cedex 03, France
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