[gmx-users] Pme on gpu performance

Szilárd Páll szilard.pall at cbr.su.se
Sun Nov 27 19:10:47 CET 2011

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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