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

[Christopher Neale]

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.
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