[gmx-users] Pme on gpu performance

[Szilárd Páll]

Hi,

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.

--
Szilárd



On Sun, Nov 27, 2011 at 11:25 PM, Alexey Shvetsov
<alexxy at 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 <pcl at 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.Rzepiela at 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 at 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-request at gromacs.org.
>>>> > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>>> >
>>>> --
>>>> gmx-users mailing list    gmx-users at 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-request at 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
>>> pcl at uab.edu                     | Birmingham AL 35294-4461
>>> (205) 690-0808                        |
>>> ==================================================================
>>>
>>> --
>>> gmx-users mailing list    gmx-users at 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-request at 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:alexxyum at gmail.com
> mailto:alexxy at gentoo.org
> mailto:alexxy at omrb.pnpi.spb.ru
> --
> gmx-users mailing list    gmx-users at 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-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>