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 On Thu, Nov 24, 2011 at 9:53 AM, Andrzej Rzepiela <[email protected]> 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 > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > 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 [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users 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 the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
