[gmx-users] GROMACS- suggestion for GPU buying

[Mateusz Bieniek]

Extending this question. I understand that the GPU P100 here has internal
CPUs on board. Could Gromacs developer share whether the software is
currently capable of using CPUs inside of a GPU?

Thanks, Mat

On Thu, Jul 12, 2018 at 3:24 PM Szilárd Páll <pall.szilard at gmail.com> wrote:

> If price does not matter, get V100s; if it matters somewhat get TITAN-V's.
> Same applies if you want best performance per simulation. If you want best
> perf/buck, the 1080 Ti is still better investment (or you could wait an see
> if the next-gen consumer cards come out soon).
>
> --
> Szilárd
>
>
> On Tue, Jul 10, 2018 at 4:12 PM malkeet singh Bahia <msbahia17 at gmail.com>
> wrote:
>
> > Hello Developers!
> > Hope you are doing well!
> >
> > We are interested in buying new GPU card for simulating relatively big
> > protein systems (more than 300K atoms) using GROMACS latest version.
> > Currently, we have one P100 card (with 16 "real" cpu cores) that
> provides a
> > good speed of around 10 ns/day for that system size.
> > We were wondering if there is any recommendation/experience with other
> > cards that will speed up the simulation time. Specifically, V100 PCIE,
> > TITAN-V ,or GTX-1080TI.
> >
> > Many thanks,
> >
> > Malkeet
> > --
> > Thanks & Warm Regards
> >
> > ​
> > Malkeet S. Bahia, PhD
> > Post Doctoral Fellow at the lab of Prof. Hanoch Senderowitz
> > PBC Indo-Israel Post-doc fellowship
> > Dept. of Chemistry, Building 211, Room no. 211
> > Bar Ilan University,  Ramat Gan, 5290002,  ISRAEL
> >
> > Mobile: +91-9815988501 <+91%2098159%2088501> (India, watts app only)
> > +972-584553434 <+972%2058-455-3434> (Israel number)
> > --
> > 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.