[gmx-users] Pme on gpu performance

[Peter C. Lai]

Random hijack:

Will the CUDA acceleration support CMAP or will it still be limited to
the limitations of OpenMM that it currently has?

On 2011-11-27 12:10:47PM -0600, Szilárd Páll wrote:
> Hi Andrzej,
> 
> GROMACS 4.6 is work in progress, it will have native CUDA acceleration
> with multi-GPU support along a few other improvements. You can expect
> a speedup in the ballpark of 3x. We will soon have the code available
> for testing.
> 
> I'm a little skeptical about the 5x of ACEMD. What setting did you
> use? AFAIR they were using large time-steps without contraints in
> their benchmarks.
> 
> Cheers,
> --
> Szilárd
> 
> 
> 
> On Thu, Nov 24, 2011 at 9:53 AM, Andrzej Rzepiela
> <Andrzej.Rzepiela at physik.uni-freiburg.de> wrote:
> > Dears,
> >
> > I would like to ask what performance improvement is expected for future
> > releases (e.g. 4.6) for PME calculations on gpu cards. Last week I sent
> > benchmark results for dhfr to the list, which show no performance gain when
> > the newest versions of tesla cards vs intel xeon R are used (more or less in
> > agreement of what is presented on the gromacs website). However, for the
> > same system  simulations with different gpu code, acemd,  on a very similar
> > machine can be about 5 times faster, as benchmarked recently by my
> > colleagues, suggesting that performance of gromacs may soon improve. is that
> > correct ?
> >
> >
> > Andrzej
> > --
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