Hi. I'm another one waiting for the OpenCL version here.
4.6 will support only CUDA. > > OpenCL GPU implementations have yet match CUDA; on CPU it would hardly > match the performance of the hand-tuned SSE kernels, moreover, CPU & > GPU algorithms are not the same. > If you allow me, the (second and third!) argument is not strong enough, since also cuda for cpu would not match the performance of all tricks from gromacs. Also, I think that the cpu and cuda algorithms are not the same. >From my point of view, the only really strong argument would be the first one: "OpenCL GPU implementations have yet match CUDA!", despite the fact that I would like to see it better explained if possible (even a link would be suffice). More important: does this mean that openMM and gromacs gpu development are "breaking apart"? What can we really expect from that, other than easier installation and usage? Thanks a lot! Sincerely yours, Jones > > -- > Szilárd > > > > On Sun, Nov 27, 2011 at 11:25 PM, Alexey Shvetsov > <ale...@omrb.pnpi.spb.ru> wrote: > > Hi! > > > > Will it use CUDA or OpenCL? Second one will be more common since it will > > work with wider range of platfroms (cpu, gpu, fcpga) > > > > Szilárd Páll писал 27.11.2011 23:50: > >> > >> Native acceleration = not relying on external libraries. ;) > >> > >> -- > >> Szilárd > >> > >> > >> > >> On Sun, Nov 27, 2011 at 9:33 PM, Peter C. Lai <p...@uab.edu> wrote: > >>> > >>> Random hijack: > >>> > >>> Will the CUDA acceleration support CMAP or will it still be limited to > >>> the limitations of OpenMM that it currently has? > >>> > >>> On 2011-11-27 12:10:47PM -0600, Szilárd Páll wrote: > >>>> > >>>> 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 > >>>> <andrzej.rzepi...@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 > >>>> > -- > >>>> > gmx-users mailing list gmx-users@gromacs.org > >>>> > 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 gmx-users-requ...@gromacs.org. > >>>> > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > >>>> > > >>>> -- > >>>> gmx-users mailing list gmx-users@gromacs.org > >>>> 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 gmx-users-requ...@gromacs.org. > >>>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > >>> > >>> -- > >>> ================================================================== > >>> Peter C. Lai | University of Alabama-Birmingham > >>> Programmer/Analyst | KAUL 752A > >>> Genetics, Div. of Research | 705 South 20th Street > >>> p...@uab.edu | Birmingham AL 35294-4461 > >>> (205) 690-0808 | > >>> ================================================================== > >>> > >>> -- > >>> gmx-users mailing list gmx-users@gromacs.org > >>> 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 gmx-users-requ...@gromacs.org. > >>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > >>> > > > > -- > > Best Regards, > > Alexey 'Alexxy' Shvetsov > > Petersburg Nuclear Physics Institute, Russia > > Department of Molecular and Radiation Biophysics > > Gentoo Team Ru > > Gentoo Linux Dev > > mailto:alexx...@gmail.com > > mailto:ale...@gentoo.org > > mailto:ale...@omrb.pnpi.spb.ru > > -- > > gmx-users mailing list gmx-users@gromacs.org > > 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 gmx-users-requ...@gromacs.org. > > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > -- > gmx-users mailing list gmx-users@gromacs.org > 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 gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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