[gmx-users] Pme on gpu performance

[Andrzej Rzepiela]

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