[gmx-users] using GPU acceleration in gromacs

[Szilárd Páll]

The log file output will show whether the device is supported. In general,
all GPUs of compute capability >2.0 (codename "Fermi") are supported, and
compute capability 2.0 devices were deprecated in the 2019 release (and are
not supported in CUDA since mid 2017 either).

--
Szilárd


On Fri, May 24, 2019 at 2:37 PM Pragati Sharma <pragati2325 at gmail.com>
wrote:

> 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.
> > > --
> > > Gromacs Users mailing list
> > >
> > > * Please search the archive at
> > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> > > posting!
> > >
> > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> > >
> > > * For (un)subscribe requests visit
> > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> > > send a mail to gmx-users-request at gromacs.org.
> > --
> > Gromacs Users mailing list
> >
> > * Please search the archive at
> > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> > posting!
> >
> > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
> > * For (un)subscribe requests visit
> > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> > send a mail to gmx-users-request at gromacs.org.
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.