Hi, Thanks for the detailed report. Unfortunately, it seems that there is indeed an Apple OpenCL compiler issue with clFFT as you observe, but I am not convinced this is limited to AMD GPUs. I do not believe you are getting PME offload with the Intel iGPU: PME offload support is disabled on Intel and NVIDIA (because of limitations of the initial PME OpenCL implementation that, due to no performance benefit we did not consider re-enabling in the 2019 release).
In my experience, even after re-enabling PME OpenCL on the the Intel CPU+iGPU setup, PME on the CPU and only the nonbondeds on the GPU is faster; note that this is a power-limited CPU, the fixed power budget is split between CPU cores and iGPU. Cheers, -- Szilárd On Thu, Jul 11, 2019 at 11:46 AM Falk Hoffmann <falk_hoffm...@gmx.de> wrote: > > Hi, > > 13-inch MacBook Pros run with an Intel Iris GPU and I wanted to point out > that I did not test it with this GPU. Sorry for the missunderstanding. > > Falk > > > Gesendet: Mittwoch, 03. Juli 2019 um 17:05 Uhr > Von: "Michael Williams" <michael.r.c.willi...@gmail.com> > An: gmx-us...@gromacs.org > Betreff: Re: [gmx-users] GPU support on macOS 10.14 > 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.abra...@gmail.com> wrote: > > > > Hi, > > > >> On Wed., 3 Jul. 2019, 15:47 Falk Hoffmann, <falk_hoffm...@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. > >> -- > >> Gromacs Users mailing list > >> > >> * Please search the archive at > >> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > >> posting! > >> > >> * Can't post? Read > >> http://www.gromacs.org/Support/Mailing_Lists[http://www.gromacs.org/Support/Mailing_Lists] > >> > >> * For (un)subscribe requests visit > >> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users[https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users] > >> or > >> send a mail to gmx-users-requ...@gromacs.org. > > -- > > Gromacs Users mailing list > > > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List[http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List] > > before posting! > > > > * Can't post? Read > > http://www.gromacs.org/Support/Mailing_Lists[http://www.gromacs.org/Support/Mailing_Lists] > > > > * For (un)subscribe requests visit > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users[https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users] > > or send a mail to gmx-users-requ...@gromacs.org. > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List[http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List] > before posting! > > * Can't post? Read > http://www.gromacs.org/Support/Mailing_Lists[http://www.gromacs.org/Support/Mailing_Lists] > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users[https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users] > or send a mail to gmx-users-requ...@gromacs.org. > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? 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