[gmx-users] GPU Hardware recommendations

[Mark Abraham]

Hi,

On Mon, Oct 10, 2016 at 9:09 PM Sebastian Stammler <
stammler at cbs.tu-darmstadt.de> wrote:

> Justin,
>
>
>
> Thanks for the link, interesting article. It is only concerned with CUDA
>
> performance, unfortunately. From what I read so far, it seems to me that
>
> OpenCL performance was greatly improved recently.
>

Yes, it got rather better in 2016, e.g.
http://manual.gromacs.org/documentation/2016/ReleaseNotes/performance.html
though
we haven't produced any formal benchmark results yet. You should expect max
throughput to be higher with Pascal-generation CUDA cards, but throughput
per dollar rather in favour of latest AMD GCN cards+drivers, running
OpenCL. We are actively porting PME to the GPU on CUDA, probably for the
next release, but we can't say yet whether it'll be feasible to also
support that for OpenCL.

I would love to search the mailing list like a forum, but googling e.g.
>
> "site:mailman-1.sys.kth.se opencl" doesn't give me a nice overview of
>
> what's going on...


That'd probably be a mess on a discussion forum too...


> 'll probably touch a sensitive topic here, but why
>
> is the Gromacs community still using mailing lists instead of operating
>
> a proper forums software? ;)
>

We have recently had a long discussion on the pros and cons of that... the
result was more or less that people thought it extremely valuable if they
would be able to do simple things on the forum over email if at all
possible. http://ask.bioexcel.eu/c/gromacs was proposed as the alternative
(and has been set up with maximum email integration) if people would prefer
to try asking questions there - particularly if you want to attach log
files easily to posts. The major sticking point against a move was the
question of what happens to the server if Discourse goes
out-of-maintenance, or the BioExcel project loses funding to support the
current hosting. Those considerations apply to mailman too, of course.

Further input would be welcome, however.

Mark

Best,
>
> Sebastian
>
>
>
> On 10/10/2016 08:23 PM, Justin Lemkul wrote:
>
> >
>
> >
>
> > On 10/10/16 1:36 PM, Sebastian Stammler wrote:
>
> >> Hi GMXers,
>
> >>
>
> >> My research group wants to buy 1-2 new cluster servers (12 core Intel
>
> >> Xeons) with 2-4 graphics cards per server for GPGPU computing. Budget
>
> >> ~8k EUR. One of the main targets will be gromacs computations.
>
> >>
>
> >> Do you have any recommendations on the graphics cards, to get the best
>
> >> performance at our budget? We would generally prefer OpenCL over CUDA.
>
> >> But I know that CUDA was better supported for gromacs, is that still the
>
> >> case in the recent gromacs version? How's the outlook of OpenCL vs. CUDA
>
> >> performance for gromacs?
>
> >>
>
> >
>
> > Start here:
>
> >
>
> > http://dx.doi.org/10.1002/jcc.24030
>
> >
>
> > There are many recent discussions on performance, OpenCL, etc. in the
>
> > mailing list archive.
>
> >
>
> > -Justin
>
> >
>
>
>
> --
>
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