[gmx-users] how to improve computing?

Szilárd Páll pall.szilard at gmail.com
Thu Jun 14 17:14:00 CEST 2018


Please share your log file(s), it's easier to be concrete about a concrete case.

mdrun will by default attempt to use all resources available, unless
there are some hard limitations that prevent this (e.g. very small
number of atoms can't be decomposed) or there is a reason to believe
that doing so will be detrimental to the performance. Your log file
will contain all/most of such override information.

You can always select manually to use all threads by specifying e.g.
-ntomp 16 to use 16 threads per rank/GPU.


On Thu, Jun 14, 2018 at 4:38 AM, Владимир Богданов
<bogdanov-vladimir at yandex.ru> wrote:
> Hey everyone!
> Could help me somebody, please. I have PC with 8 cores, 16 logical cores and
> 1 compatible GPU, but gromacs calculates just with 1GPU, 1MPI thread and 8
> OpenMP threads. Would it possible for me to use all of 16 logical cores?
> i7-7820X
> Nvidia Titan Xp
> gromacs 2018 CUDA=on
> Ubuntu 16.04
> --
> Thanks,
> Vlad
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