[gmx-users] Pme on gpu performance
Peter C. Lai
pcl at uab.edu
Sun Nov 27 21:33:15 CET 2011
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.
> 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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Peter C. Lai | University of Alabama-Birmingham
Programmer/Analyst | KAUL 752A
Genetics, Div. of Research | 705 South 20th Street
pcl at uab.edu | Birmingham AL 35294-4461
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