[gmx-developers] Branches w/working OpenCL support

Szilárd Páll pall.szilard at gmail.com
Sun May 31 22:15:49 CEST 2015


Thanks for testing!

On Sun, May 31, 2015 at 4:25 PM, Mirco Wahab
<mirco.wahab at chemie.tu-freiberg.de> wrote:
> After getting an unused ATI card, I tried installing
> gromacs-opencl from streamcomputing (2015-05-30) on
> a windows 8 box.
> After fixing two very small problems, I got it compiled
> smoothly w/VS 2013 (VC12) and linked against ATI's actual
> AppSDK.

Those could be fixed in the code version that's on gerrit - although
most changes have been backported to the Streamcomputing github repo,

If they are not, could you post the fixes so we can get them into the
pending change?

> The resulting mdrun now identifies itself as  "VERSION 5.1-dev"
> and is, to my complete bafflement, able to run the "official"
> gromacs benchmarks with speedups known from comparable NV cards

I'm curious how do you define "comparable"? :)
In any case, performance is not too bad, but the AMD drivers and
compilers are somewhat fragile.

> without experiencing a single crash. Great work!
> Timings for this fairly old CPU/GPU combination:
>  System: Windows-8/x64, VS 2013, APP-SDK 3.0.0-beta,
>    CPU - AMD Phenom2-X6 1100t (SSE2),
>    GPU - R9-270X (Pitcairn, OpenCL 1.2 AMD-APP)
>  rnase-cubic (ns/day):
>  RF:  CPU -  24.9    CPU/GPU -  58.8
>  PME: CPU -  14.7    CPU/GPU -  37.1
>  villin-vsites (ns/day):
>  RF:  CPU - 150.5    CPU/GPU - 392.7
>  PME: CPU - 212.0    CPU/GPU - 284.2

Could you please share log files (would be great if you could repeat
each run 2-3 times)? There are some overheads we observe on Linux
which may or may not affect the Windows builds.

> Q: In the streamcomputing-version one can find a opencl.md and
> a OpenCLTODOList which date back to 2015-02, and the opencl-
> sources (*ocl.*), but where are ocl-related files in the
> gromacs tree or what special branch contains these? I'd
> like to test these on a windows box and share the outcome.

Use the version in review on gerrit I linked above, that's the most up
to date code.


> Regards
> M.
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