[gmx-developers] GROMACS OpenCL on Gallium

Szilárd Páll pall.szilard at gmail.com
Thu Nov 26 19:04:19 CET 2015

One more thing!

Let me take the opportunity to invite everyone interested to contribute
(with either code, testing, docs) and help improving features and
performance of our truly portable GPU/accelerator OpenCL code-path!

Our OpenCL implementation is stable and solid, but is lacking thorough
tuning for AMD GPUs and support for integrated CPU+GPU architectures would
be great too. There are a number of known to be useful extensions &
optimizations (and probably even more that we have not thought of) that
could be pursued, but due to the lack of time/resources we have not done it

I'd be happy to share ideas and collaborate with the goal of improving the
OpenCL support for the next release!

So if you're interested, get in touch!



On Thu, Nov 26, 2015 at 6:52 PM, Szilárd Páll <pall.szilard at gmail.com>

> Hi!
> My reply got quite delayed, sorry about that.
> Just wanted to let you know that I am personally interested in getting
> Gallium support to work. I can't drive the work, ATM have very limited time
> to put into this, but I would love to help with fixing small things and
> with code review!
> It would be nice to be able to use GROMACS on GPUs without any proprietary
> stuff. I'm sure distros will be happy to be able to provide a GROMACS
> package with no proprietary dependencies for GPUs. Of course, the
> performance matters too, but first thing is to get it to work.
> If somebody is interested in taking up the task of driving the work,
> please file a (some) redimine issue (list the concrete tasks if they're
> known)!
> Cheers,
> --
> Szilárd
> On Tue, Oct 20, 2015 at 8:45 PM, Vedran Miletić <rivanvx at gmail.com> wrote:
>> Hello,
>> is there any interest for extending GROMACS OpenCL support to include
>> Gallium for Radeon cards and perhaps others?
>> (Background: We have a machine in our lab with Debian
>> unstable/experimental and latest Kernel/DRM/LLVM/Mesa and an AMD
>> Caicos card, set up a couple of years ago in hope that AMD will make
>> completely open source OpenCL stack work at some point. After recent
>> updates, we managed to run hello world examples and parts of ViennaCL
>> benchmark.)
>> Running gmx mdrun on Radeon HD 7450 on Kernel 4.2.3 and Mesa 11.0.2
>> results in
>> Fatal error:
>> Failed to compile NBNXN kernels for GPU #AMD CAICOS (DRM 2.43.0, LLVM
>> 3.7.0)
>> This creates a file named nbnxn_ocl_kernels.cl.FAILED with the
>> following information:
>> Compilation of source file failed!
>> -- Used build options: -DWARP_SIZE_TEST=64 -D_AMD_SOURCE_
>> -I"/usr/local/gromacs/share/gromacs/opencl"
>> --------------LOG START---------------
>> input.cl:59:10: fatal error:
>> 'nbnxn_ocl_kernels_fastgen_add_twincut.clh' file not found
>> input.cl:45:36: note: expanded from macro 'FLAVOR_LEVEL_GENERATOR'
>> ---------------LOG END----------------
>> Is there any interest in supporting this configuration? Is there
>> anyone besides us who would run GROMACS on Gallium and Radeon cards?
>> Regards,
>> Vedran
>> --
>> Vedran Miletić
>> http://vedranmileti.ch/
>> --
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