[gmx-users] info about gpus

[Stefano Guglielmo]

Thanks to all of you for sharing opinions and hints,
Stefano

Il giorno lun 4 feb 2019 alle ore 14:35 Szilárd Páll <pall.szilard at gmail.com>
ha scritto:

> On Fri, Feb 1, 2019 at 4:58 PM paul buscemi <pbuscemi at q.com> wrote:
> >
> > I’ve run these conditions recently. The scale from as single 1080ti to
> 2080ti is proportional to the core number. the increase I’ve seen with
> 1080+1080 is 1.3-1.5 times as fast  and perhaps 1.3 -1.6 times as fast
> depending on the model.
>
> Careful with extrapolating across generations of GPUs especially
> without considering simulation size effects!
>
> Some GPU architectural improvements lead to performance improvements
> much larger than what in "core" count (or more appropriately
> core-count x frequency) would suggest. For instance, pair-interaction
> computation shows a markedly larger (per core and per GHz) improvement
> from e.g. Pascal to Turing than from Maxwell to Pascal. Other
> computation does not improve nearly as much.
>
> Additionally, performance and scaling will be a lot very different
> depending on the size-regime; e.g. the difference between a 1080 and
> 1080 Ti may be marginal for smaller inputs while it can be 20-30% for
> larger ones.
>
>
> > In a million atom membrane model the two 1080ti’s ran at 12 ns/d in an
> equilibrated npt and the 1080ti +2080ti at ~15 ns day.  In either case more
> than enough time to go get some coffee.
> >
> > Personally  i feel that unless you  are building really large systems (
> 10+ GPU’s ) and are working with models under about 200k atoms, then the
> two 1080ti are just fine.  Don’t expect a doubling on any case. Unless you
> are really strapped for time using two 1080’s may work.  going from 150
> ns/day to 200 is a good time saver for smaller systems.
> >
> > If you Google  gromac benchmarks you will find several articles on the
> issue.
> >
> > PB
> > > On Feb 1, 2019, at 5:58 AM, Szilárd Páll <pall.szilard at gmail.com>
> wrote:
> > >
> > > Hi,
> > >
> > > It greatly depends what your use-case is, i.e. simulation system and
> > > type of study (but if you want to scale I assume you want few longer
> > > trajectories).
> > >
> > > Cheers,
> > > --
> > > Szilárd
> > >
> > > On Thu, Jan 31, 2019 at 6:17 PM Stefano Guglielmo
> > > <stefano.guglielmo at unito.it> wrote:
> > >>
> > >> Dear all,
> > >> I am tryin to set a new workstation and I would like to know if there
> is a
> > >> significant improvement in performance with two gpus (gtx 1080 ti or
> rtx
> > >> 2080) rather than just one, and eventually with which cpu/ram
> requisite.
> > >>
> > >> Thanks in advance for any advice and suggestions
> > >> Stefano
> > >>
> > >> --
> > >> Stefano GUGLIELMO PhD
> > >> Assistant Professor of Medicinal Chemistry
> > >> Department of Drug Science and Technology
> > >> Via P. Giuria 9
> > >> 10125 Turin, ITALY
> > >> ph. +39 (0)11 6707178
> > >>
> > >>
> > >> <
> https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail
> >
> > >> Mail
> > >> priva di virus. www.avast.com
> > >> <
> https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail
> >
> > >> <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
> > >> --
> > >> 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.
> --
> 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.



-- 
Stefano GUGLIELMO PhD
Assistant Professor of Medicinal Chemistry
Department of Drug Science and Technology
Via P. Giuria 9
10125 Turin, ITALY
ph. +39 (0)11 6707178