[gmx-developers] free energies on GPUs?

Berk Hess hess at kth.se
Mon Feb 13 09:32:15 CET 2017

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?
> 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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