[gmx-users] Re: Hardware for best gromacs performance?

[Szilárd Páll]

Timo,

Have you used the default settings, that is one rank/GPU? If that is
the case, you may want to try using multiple ranks per GPU, this can
often help when you have >4-6 cores/GPU. Separate PME ranks are not
switched on by default with GPUs, have you tried using any?

Cheers,
--
Szilárd Páll


On Tue, Nov 5, 2013 at 3:29 PM, Timo Graen <tgraen at gwdg.de> wrote:
> 29420 Atoms with a some tuning of the write out and communication intervals:
> nodes again: 2 x Xeon E5-2680v2 + 2 x NVIDIA K20X GPGPUs @ 4fs vsites
> 1 node   212 ns/day
> 2 nodes  295 ns/day
>
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