[gmx-users] GPU support on macOS 10.14

[Mark Abraham]

Hi,

On Wed., 3 Jul. 2019, 15:47 Falk Hoffmann, <falk_hoffmann at gmx.de> wrote:

> Hi!
>
> I have a question regarding the GPU support of GROMACS for MacOS. The
> newest MacBooks (after 2015) are equipped with AMD GPUs which means that
> GROMACS cannot be compiled with CUDA. GROMACS could be compiled with OpenCL
> until MacOS 10.13. But this is not possible for MacBooks which have been
> updated to Mojave (10.14) because Apple deprecated OpenCL (and OpenGL) in
> this OS in favor of Metal2.
>

Indeed Apple deprecated such support, but it is not yet removed and AFAIK
is still viable for running codes that require them. Apple's own website
declares many models that support OpenCL, but does not note whether there
are OS version constraints... I assume that 10.14 and up don't install such
components by default any more, but I haven't heard that it is impossible
to do so... Can anyone confirm or deny?

> Regarding

> the improved performance of GPUs especially for nonbonded interactions of
> biomolecules in bigger systems it would be very useful to use the power of
> the AMD GPUs in the future. Is there any plan to provide support for Metal2
> in new releases of GROMACS in the near future?
>

It would be wildly unlikely for GROMACS to support a second proprietary
language, and particularly one that is not used in the HPC sector. I hope a
way forward will emerge, but all we know now is that it won't be Metal2 :-)

Mark

Or is there another way to compile GROMACS with GPU support under
> MacOS>=10.14? I tried it with OpenCL, but of course it did not work. I
> could perfectly compile it without GPU support and run it on CPUs only, but
> this is not my intention.
>
> Kind regards,
> Falk
>
> BTW: If this email is better placed in the GROMACS developers list, please
> move it there.
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