[gmx-users] Pme on gpu performance

Szilárd Páll szilard.pall at cbr.su.se
Tue Nov 29 21:57:28 CET 2011

Thanks for the info.

On Tue, Nov 29, 2011 at 11:50 AM, Andrzej Rzepiela
<Andrzej.Rzepiela at physik.uni-freiburg.de> wrote:
> Hey,
> Thank you for the info. The data that I obtained for comparison was
> performed  with GTX580, 4 fs timestep and heavy hydrogen atoms instead of
> constraints, as you suspected.  For dhfr with PME they were able to get 100
> ns a day. I tested the same system on Tesla M2090 with 2fs timestep and
> constraints and was bale to get ~11 ns a day. Thus the factor of five that I
> reported.
> Andrzej
>> 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
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