[gmx-users] GPU support on macOS 10.14

[Michael Williams]

Hi Falk,

I actually compiled Gromacs with openCL GPU support on my MacBook Pro (2017) a couple months ago (with some help from others on this mailing list). I’ve pasted below the cmake settings that worked. You might be able to find more details searching the list for that thread... it took me a little while to get it working. Definitely worthwhile though. Have a good one,

Mike

cmake .. -DCMAKE_INSTALL_PREFIX=/Users/michael/.local/apps/gromacs-2018.5-apple-clang-omp-ocl -DCMAKE_LIBRARY_PATH=/Users/michael/.local/lib -DCMAKE_INCLUDE_PATH=/Users/michael/.local/include -DCMAKE_C_COMPILER=/usr/bin/clang -DCMAKE_CXX_COMPILER=/usr/bin/clang++ -DCMAKE_C_FLAGS="-Xpreprocessor -fopenmp -lomp -L/Users/michael/.local/lib -I/Users/michael/.local/include" -DCMAKE_CXX_FLAGS="-Xpreprocessor -fopenmp -lomp -L/Users/michael/.local/lib -I/Users/michael/.local/include" -DGMX_FFT_LIBRARY=fftw3 -DGMX_GPU=ON -DGMX_USE_OPENCL=ON

My $HOME/.local directory is the prefix I used to install appropriate versions of hwloc (1.11.12), libomp (7.0.1), and fftw3 (3.3.8) that I compiled with the system’s default clang (in OSX 10.14.3, Mojave). 

> On Jul 3, 2019, at 8:41 AM, Mark Abraham <mark.j.abraham at gmail.com> wrote:
> 
> 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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