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

Kevin Boyd kevin.boyd at uconn.edu
Thu Apr 5 22:46:59 CEST 2018

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?


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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