[gmx-developers] free energies on GPUs?
Michael R Shirts
Michael.Shirts at Colorado.EDU
Tue Feb 14 06:52:16 CET 2017
Ah, so it should run fine, it’s just that the perturbed neighborlists won’t run on GPU, so there may be slowdown. OK, we’ll try this out.
Just to be sure, starting at which version of GROMACS should this work?
michael.shirts at colorado.edu
Phone: (303) 735-7860
Office: JSCBB C123
Department of Chemical and Biological Engineering
University of Colorado Boulder
On 2/13/17, 1:32 AM, "gromacs.org_gmx-developers-bounces at maillist.sys.kth.se on behalf of Berk Hess" <gromacs.org_gmx-developers-bounces at maillist.sys.kth.se on behalf of hess at kth.se> wrote:
That depends on what you mean with this.
With free-energy all non-perturbed non-bonded interactions can run on
the GPU. The perturbed ones currently can not. For a large system with a
few perturbed atoms this is no issue. For smaller systems the
free-energy kernel can be the limiting factor. I think there is a lot of
gain to be had in making the extremely complex CPU free-energy kernel
faster. Initially I thought SIMD would not help there. But since any
perturbed i-particle will have perturbed interactions with all j's, this
will help a lot.
On 2017-02-13 01:08, Michael R Shirts wrote:
> What’s the current state of free energy code on GPU’s, and what are the roadblocks?
> Michael Shirts
> Associate Professor
> michael.shirts at colorado.edu
> Phone: (303) 735-7860
> Office: JSCBB C123
> Department of Chemical and Biological Engineering
> University of Colorado Boulder
Gromacs Developers mailing list
* Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_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-developers or send a mail to gmx-developers-request at gromacs.org.
More information about the gromacs.org_gmx-developers