[gmx-developers] free energies on GPUs?

[Michael R Shirts]

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?

Best,
~~~~~~~~~~~~~~~~
Michael Shirts
Associate Professor
michael.shirts at colorado.edu
http://www.colorado.edu/lab/shirtsgroup/
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.
    
    Cheers,
    
    Berk
    
    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?
    >
    > Thanks!
    > ~~~~~~~~~~~~~~~~
    > Michael Shirts
    > Associate Professor
    > michael.shirts at colorado.edu
    > http://www.colorado.edu/lab/shirtsgroup/
    > Phone: (303) 735-7860
    > Office: JSCBB C123
    > Department of Chemical and Biological Engineering
    > University of Colorado Boulder
    >
    
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