[gmx-users] help OpenCL build failure

[Michael Williams]

Hi, I’ve pasted below an email that I sent to this list a few months ago after receiving some help building GROMACS on my MacBook with AMD GPU. This was with a slightly earlier version of GROMACS but it may still be helpful. 

Mike

———



Hi again Szilárd, I just wanted to follow up on my last message. I found no difference after modifying the file you suggested in Gromacs 2018.5. However, I did find that if I compiled the unmodified 2018.5 code and ran “make install” then (after sourcing the GMXRC file) I could run "./gmxtest.pl all" in the regression test folder and all of those tests passed. (It doesn’t seem like that runs all of the same tests as “make check”, though). In any case, even the tests that fail if doing “make check” directly after compiling only fail because a header file couldn’t be found; none of the tests failed due to returning a value outside of tolerance. Also, mdrun seems to be utilizing the GPU as expected. For the record, here is the cmake command I used:

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). Thanks again,


Mike


> On May 12, 2019, at 8:29 AM, Benson Muite <benson_muite at emailplus.org> wrote:
> 
> Hi,
> 
> Have you tried to use the cmake curse interface:
> 
> ccmake .. -DGMX_BUILD_OWN_FFTW=ON -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DGMX_GPU=ON -DGMX_USE_OPENCL=ON
> 
> What version of OS X are you using? Manual indicates may need 10.10.4 or higher if using an AMD GPU (http://manual.gromacs.org/current/install-guide/index.html)
> 
> Benson
> 
>> On 5/12/19 6:05 PM, Jacob Farag wrote:
>>  Hi I have successfully installed Gromacs version 2018.6 (non-GPU version:
>> with the following values:
>> cmake .. -DGMX_BUILD_OWN_FFTW=ON -DCMAKE_C_COMPILER=gcc
>> -DCMAKE_CXX_COMPILER=g++ -DBUILD_SHARED_LIBS=OFF
>> -DCMAKE_INSTALL_PREFIX='usr/local/gromacs/2018.6/'
>> 
>> I am not able to generate makefile for the GPU version with following
>> values:
>> 
>> cmake .. -DGMX_BUILD_OWN_FFTW=ON -DCMAKE_C_COMPILER=gcc
>> -DCMAKE_CXX_COMPILER=g++ -DGMX_GPU=ON -DGMX_USE_OPENCL=ON
>> 
>> -- Looking for CL_VERSION_2_0
>> 
>> -- Looking for CL_VERSION_2_0 - not found
>> 
>> -- Looking for CL_VERSION_1_2
>> 
>> -- Looking for CL_VERSION_1_2 - not found
>> 
>> -- Looking for CL_VERSION_1_1
>> 
>> -- Looking for CL_VERSION_1_1 - not found
>> 
>> -- Looking for CL_VERSION_1_0
>> 
>> -- Looking for CL_VERSION_1_0 - not found
>> 
>> -- Found OPENCL:
>> /Library/Developer/CommandLineTools/SDKs/MacOSX10.14.sdk/System/Library/Frameworks/OPENCL.framework
>> 
>> CMake Error at cmake/gmxManageOpenCL.cmake:47 (message):
>> 
>>   OpenCL is not supported.  OpenCL version 1.1 or newer is required.
>> 
>> Call Stack (most recent call first):
>> 
>>   CMakeLists.txt:232 (include)
>> 
>> 
>> 
>> Please let me know how to configure the GPU version. Thank you
> -- 
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