Re: [gmx-users] GPU support on macOS 10.14
PS: have you tried mixed mode PME (-pmefft)? That could avoid the Apple OpenCL with clFFT issue. -- Szilárd On Mon, Jul 15, 2019 at 4:39 PM Szilárd Páll wrote: > > 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 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" > > 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 wrote: > > > > > > Hi, > > > > > >> On Wed., 3 Jul. 2019, 15:47 Falk Hoffmann, 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 >
Re: [gmx-users] GPU support on macOS 10.14
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 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" > 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 wrote: > > > > Hi, > > > >> On Wed., 3 Jul. 2019, 15:47 Falk Hoffmann, 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
Re: [gmx-users] GPU support on macOS 10.14
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" 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 wrote: > > Hi, > >> On Wed., 3 Jul. 2019, 15:47 Falk Hoffmann, 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! * Ca
Re: [gmx-users] GPU support on macOS 10.14
Hi Mark and Mike, thank you very much for the answer. I finally managed to compile and use Gromacs (2019.3) with openCL support on my MacBook Pro (2016). However, I still had some errors with the PME calculations after using mdrun. This seems to be a known issue and PME calculations on GPUs are deactivated in the next release of Gromacs according to this Bug report: http://redmine.gromacs.org/issues/2719 . However I would not recommend to do this (hopefully only temporary) fix based on my experience. I report my approach to 1) hopefully help other people to install Gromacs with GPU support on MacOS and 2) tell why it could be better to not deactivate PME calculations on MacOS: First I installed Gromacs without GPU support. The performance for my test system (cubic box, polymer melt of ca. 8000 atoms with some water molecules inside) is much better when I compile it with gcc (ca. 60 ns/day) than with clang (ca. 30 ns/day). I used clang from LLVM and not the preinstalled version on the MacBook. In both cases, I compiled Gromacs with AVX2_256 and external fftw3. The problem is that I could not compile Gromacs with OpenCl support and the gcc compiler (probably because Apples OpenCL implementation is compiled with the default clang compiler). I then followed the suggested installation from Michael and could install Gromacs, but got PME errors mentioned in the bug report with preinstalled clFFT. I tried running mdrun -pme cpu. This approach did not produce any error, but after about 1-3 steps (depending on the initial state) of NpT equilibration the system crashes with some LINCS warnings from nonbonded interactions. Running the same system with mdrun -nb cpu -pme cpu works perfectly for a much longer time, but this means that you do not use the GPU (including OpenCL with clFFT) because bonded intaeractions were automatically assigned to the CPUs by Gromacs. 15-inch MacBook Pros contain two GPUs: An AMD Radeon Pro (in my case 460) and an Intel HD Graphics (in my case 530). If you compile Gromacs in the suggested way, Gromacs will only detect the AMD GPU. If you add -DGMX_OPENCL_NB_CLUSTER_SIZE=4, which is required for Intel GPUs, Gromacs will detect both GPUs. In this case I get still problems with PME calculations from mdrun (some missing interactions). But if I force Gromacs to only use the Intel GPU (via -gmx mdrun -gpu_id 1) I can use the Intel GPU without any problem. So it seems that the error in the described bug is only relevant for Apples OpenCL implementation in combination with clFFT and AMD GPUs. Regarding the fact, that 13-inch MacBook Pros run only with an Intel Iris Graphics GPU I assume that deactivating PME calculations von MacOS in the next release of Gromacs is not such a good idea, but I did not test it with an Iris Graphics GPU. It would be nice if some of the people involved in this bug report (Erik Lindahl, Szillard Pall, Mark Abraham) could check and comment on this issue. Regarding the performance: With OpenCL support (on the Intel HD Graphics) I get about 45 ns/day for the same test system, about 50% more than without GPU support, but still less than with gcc and CPU only. I assume this relation will change if I go to much bigger systems when more NB/PME calculations run on the GPU. Falk Gesendet: Mittwoch, 03. Juli 2019 um 17:05 Uhr Von: "Michael Williams" 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 wrote: > > Hi, > >> On Wed., 3 Jul. 2019, 15:47 Falk Hoffmann, 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
Re: [gmx-users] GPU support on macOS 10.14
Hi Mark and Mike, thank you very much for the answer. I finally managed to compile and use Gromacs (2019.3) with openCL support on my MacBook Pro (2016). However, I still had some errors with the PME calculations after using mdrun. This seems to be a known issue and PME calculations on GPUs are deactivated in the next release of Gromacs according to this Bug report: http://redmine.gromacs.org/issues/2719 . However I would not recommend to do this (hopefully only temporary) fix based on my experience. I report my approach to 1) hopefully help other people to install Gromacs with GPU support on MacOS and 2) tell why it could be better to not deactivate PME calculations on MacOS: First I installed Gromacs without GPU support. The performance for my test system (cubic box, polymer melt of ca. 8000 atoms with some water molecules inside) is much better when I compile it with gcc (ca. 60 ns/day) than with clang (ca. 30 ns/day). I used clang from LLVM and not the preinstalled version on the MacBook. In both cases, I compiled Gromacs with AVX2_256 and external fftw3. The problem is that I could not compile Gromacs with OpenCl support and the gcc compiler (probably because Apples OpenCL implementation is compiled with the default clang compiler). I then followed the suggested installation from Michael and could install Gromacs, but got PME errors mentioned in the bug report with preinstalled clFFT. I tried running mdrun -pme cpu. This approach did not produce any error, but after about 1-3 steps (depending on the initial state) of NpT equilibration the system crashes with some LINCS warnings from nonbonded interactions. Running the same system with mdrun -nb cpu -pme cpu works perfectly for a much longer time, but this means that you do not use the GPU (including OpenCL with clFFT) because bonded intaeractions were automatically assigned to the CPUs by Gromacs. 15-inch MacBook Pros contain two GPUs: An AMD Radeon Pro (in my case 460) and an Intel HD Graphics (in my case 530). If you compile Gromacs in the suggested way, Gromacs will only detect the AMD GPU. If you add -DGMX_OPENCL_NB_CLUSTER_SIZE=4, which is required for Intel GPUs, Gromacs will detect both GPUs. In this case I get still problems with PME calculations from mdrun (some missing interactions). But if I force Gromacs to only use the Intel GPU (via -gmx mdrun -gpu_id 1) I can use the Intel GPU without any problem. So it seems that the error in the described bug is only relevant for Apples OpenCL implementation in combination with clFFT and AMD GPUs. Regarding the fact, that 13-inch MacBook Pros run only with an Intel Iris Graphics GPU I assume that deactivating PME calculations von MacOS in the next release of Gromacs is not such a good idea, but I did not test it with an Iris Graphics GPU. It would be nice if some of the people involved in this bug report (Erik Lindahl, Szillard Pall, Mark Abraham) could check and comment on this issue. Regarding the performance: With OpenCL support (on the Intel HD Graphics) I get about 45 ns/day for the same test system, about 50% more than without GPU support, but still less than with gcc and CPU only. I assume this relation will change if I go to much bigger systems when more NB/PME calculations run on the GPU. Falk Gesendet: Mittwoch, 03. Juli 2019 um 17:05 Uhr Von: "Michael Williams" 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 wrote: > > Hi, > >> On Wed., 3 Jul. 2019, 15:47 Falk Hoffmann, 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 cann
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 wrote: > > Hi, > >> On Wed., 3 Jul. 2019, 15:47 Falk Hoffmann, 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 >> >> * 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? 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? 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.
Re: [gmx-users] GPU support on macOS 10.14
Hi, On Wed., 3 Jul. 2019, 15:47 Falk Hoffmann, 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 > > * 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? 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.
[gmx-users] GPU support on macOS 10.14
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. 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? 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 * 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.
