[gmx-users] Re: Looking for GPU benchmarks

[Justin Lemkul]

On 8/27/12 7:31 AM, Mathieu38 wrote:
> I have tried the basic approcah of taking some of the input files that are
> provided with the sources of Gromacs or on the website, and adding the line
>
> cutoff-scheme = Verlet
>
> in the grompp.mdp file
>
> However, I have not find a case where use of GPUs (2 MPI Tasks, 4 OpenMP
> Threads per MPI tasks, 2 GPUs) lead to a significant speed up, comparing to
> a CPU only version using 8 cores on a single node.
>
> I don't know if this is because GPU implementation is still not performant
> or if this is because my test cases are unappropriate.
>
> Any help here would be very much appreciated.
>

Have you pulled the correct development branch from the git repository?  The 
changes have not yet been merged into the release-4-6 branch, as they are still 
pending in the Gerrit review system.  If you're working with any of the source 
distributions from the website, those will not work.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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