[gmx-users] using GPU acceleration in gromacs

[Pragati Sharma]

Thanks. Is there any way to check which release of GROMACS supports which
architecture of  NVIDIA GPUs.

On Fri, May 24, 2019 at 4:48 PM Szilárd Páll <pall.szilard at gmail.com> wrote:

> Note that if it is indeed a Quadro 5000 (not P5000, M5000, or K5000) you
> will need an older GROMACS release as the architecture of that GPUs has
> been deprecated.
>
> --
> Szilárd
>
>
> On Fri, May 24, 2019 at 8:59 AM Pragati Sharma <pragati2325 at gmail.com>
> wrote:
>
> > Hello users,
> >
> > I am trying to install gromacs-2019 on a HP workstation containing
> > NVIDIA-quadro 5000 GPU card.
> >
> > I installed gromacs using ‘sudo apt-get install gromacs’ on opensuse.
> After
> > running a polymer simulation, I checked the log file and it is showing
> > GPU-disabled in Gromacs properties. I need to know, if it is not using
> GPU
> > because of the quick installation, or there can be other reasons. Should
> I
> > manually reinstall gromacs using cmake with ‘-DGMX GPU=ON’. OR Are there
> > other things that can be checked or done to make the gromacs use GPU
> > acceleration.  Any help would be appreciated.
> > --
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