[gmx-users] anyone have a development version or fork of gromacs that puts bonded interactions on the GPUs?

[Mark Abraham]

Hi,

It's on our to-do list, but there are no concrete plans (and definitely no
working code). Sorry!

Mark

On Thu, Apr 5, 2018, 22:57 Christopher Neale <chris.neale at alum.utoronto.ca>
wrote:

> Dear Kevin:
>
>
> Perhaps I misstated my goals. I am not saying that GPUs don't ever help. I
> am saying that Martini simulations with GPUs should be really heavily
> cpu-bound with bonded interactions, once an afterthought, now a dominant
> factor in determining throughput. Therefore, martini simulations should
> benefit massively from putting the bonded interactions on the GPUs too.
>
>
> But I'm really just looking for code if it is available.
>
>
> Thank you,
>
> Chris.
>
> ________________________________
> From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <
> gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Kevin
> Boyd <kevin.boyd at uconn.edu>
> Sent: 05 April 2018 16:46:53
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] anyone have a development version or fork of
> gromacs that puts bonded interactions on the GPUs?
>
> Hi Chris,
>
> My experience has been that GPUs do significantly increase performance
> in Martini simulations, perhaps not quite as much as all-atom
> simulations but typically at least ~2x the speed of the same system on
> cpus alone. What combination of gromacs version/mdp options/hardware
> are you running with?
>
> Kevin
>
> On Thu, Apr 5, 2018 at 3:10 PM, Christopher Neale
> <chris.neale at alum.utoronto.ca> wrote:
> > Hello,
> >
> >
> > running Martini simulations with gromacs does not dramatically benefit
> from the presence of GPUs, presumably because the bonded interactions on
> the CPUs is the bottleneck. Does anyone have even an untested hacky version
> of gromacs with bonded pushed to the GPUs? PME is not used so that should
> not be the issue.
> >
> >
> > Thank you,
> >
> > Chris.
> > --
> > 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.
>