[gmx-users] Pme on gpu performance

[Alexey Shvetsov]

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
>>> > --
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>>
>> --
>> ==================================================================
>> 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                        |
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-- 
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