[gmx-users] Performance advice for newest Pascal architecture

[Szilárd Páll]

Hi,

I'd recommend the Quadro P6000 or Tesla P40. These are the large chips
equivalent with the TITAN X Pascal with high single precision
throughput, slightly faster than the P100.

The P5000 is not bad, but it's slower. It has a chip similar to the
1080 (not sure about the clocks, those might be lower; FYI the 1080 is
~30-35% slower than the TITAN X-P IIRC).

I'd rule out K40s real quick, they're 2-gen older than Pascal, power
hogs with at least 2-3x lower performance than either of the Pascals.

Cheers,
--
Szilárd

PS: I assume you have considered buying 1080 or 1080Ti cards. You can
get 2-3 of them for the price of a P5000.


On Thu, Mar 9, 2017 at 11:58 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
> Tél : +33 251 125 636 / Fax : +33 251 125 632
> http://www.ufip.univ-nantes.fr/ - http://www.steletch.org
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