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

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 wrote: > Dear Kevin: > > > Perhaps I misstated my goals. I am not saying that GPUs don't ever help. I > am

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

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

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

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

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