[gmx-developers] GPU Code?
lindahl at cbr.su.se
Fri Mar 30 17:57:28 CEST 2007
On Mar 30, 2007, at 5:42 PM, Ansgar Esztermann wrote:
> if I recall the issue correctly, one of the Folding at Home pages states
> that the gmx-based code that runs on GPUs has been contributed back to
> the gmx team. Is that correct?
> I have some time on my hands now and would like to look into writing
> GPU routines for gmx. I am not sure how much of the F at H code can be
> re-used (supposedly, it uses an implicit solvent model); but even if
> most or all of it would have to be re-written eventually, it would
> still be a good starting point.
The GPU code isn't available for the time being; we're keeping it
internal to a collaboration with Vijay's group until we've managed to
make it slightly more generally usable so we at least can publish the
algorithms/implementation before giving it away to the world :-) The
problem isn't "implicit solvent", but even getting neighborlists to
work, and that it partly relies on non-disclosure stuff from ATI that
we aren't allowed to redistribute.
It _will_ get there eventually, though; we have good hopes that the
new generation of R600-powered cards will make neighborlists easier
since they now finally support integer datatypes!
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