[gmx-developers] PME on GPUs time line

Jochen Hub jhub at gwdg.de
Thu Jan 19 12:54:30 CET 2017

Hi Berk,

many thanks for the quick reply. We are btw targeting purely throughput.

Is the development tree somewhere available, so we can get a rough 
feeling on the performace on our GPUs?

Many thanks,

Am 19/01/2017 um 09:30 schrieb Berk Hess:
> Hi,
> A basic version of PME on CUDA GPUs will be shipped with the 2017
> release. Most likely this will only be single GPU, possibly with the
> option to run pair interactions on one GPU and PME on another. The
> changes up in gerrit are all working, but not complete yet. Aleksei has
> a development tree with a complete implementation. The main question is
> how much performance optimization and feature completion we can do
> before the 2017 release.
> PME on GPU will allow you to buy a CPU+GPU cluster with cheaper CPUs if
> you are targeting throughput. It is less clear what the best setup will
> be for the highest ns/day, since PME requires a lot of different kernels
> which results in higher overheads.
> Cheers,
> Berk
> On 01/19/2017 08:55 AM, Jochen Hub wrote:
>> Hi developers,
>> I noticed that Aleksei has uploaded a whole bunch of commits for
>> implenting PME for GPUs. Since we about to buy a new cluster, I was
>> wondering if there is a rough time line when PME/CUDA code goes into
>> master and realease branches. If PME runs smoothly on GPUs, the
>> hardware with the best price/performance ratio obviously changes.
>> Also, are the commits in the branch "master (pme)" already suitable
>> for some preliminary benchmarking?
>> Many thanks,
>> Jochen

Dr. Jochen Hub
Computational Molecular Biophysics Group
Institute for Microbiology and Genetics
Georg-August-University of Göttingen
Justus-von-Liebig-Weg 11, 37077 Göttingen, Germany.
Phone: +49-551-39-14189

More information about the gromacs.org_gmx-developers mailing list