[gmx-users] Pme on gpu performance

[Szilárd Páll]

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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