[gmx-users] Pme on gpu performance
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:
> 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
>> 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.
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> Please don't post (un)subscribe requests to the list. Use thewww interface
> or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
More information about the gromacs.org_gmx-users