[gmx-users] Regarding to pme on gpu

[Szilárd Páll]

Hi.
On Tue, Feb 18, 2020 at 5:11 PM Jimmy Chen <catjmc at gmail.com> wrote:
>
> Hi,
>
> When set -pme gpu in mdrun, only one rank can be set for pme, -npme 1. What
> is the reason about only one rank for pme if use gpu to offload. Is it the
> limitation or somehow?

This is a limitation of the implementation, currently PME
decomposition is not supported with PME offload. Hence, PME work needs
to be assigned to a single GPU, be it the same as the one that does
the PP computation or a separate one (assigned to the PME rank).

> I am interesting in any performance improvement is still doable and any
> improved plan for gpu kernel of pme and pp. there is no too much different
> in pme and pp between 2019.3 and 2020.

Can you please clarify what you mean?

The 2020 release has made some improvements to both PP (bonded
kernels) and PME performance, but these can indeed be minor.

Cheers,
--
Szilárd

>
> Thanks,
> Jimmy
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