[gmx-users] Error detecting AMD GPU in GROMACS 2019.1

[Michael Williams]

Hi Mark,

Thanks for the reply. I definitely intended to compile 2019.1 identically to 2018.5. I made sure the environmental variables were the same and I copy-pasted the cmake command I’d used before (just changed the install prefix). By the way, since my first message, I built a version of 2018.6 and it seems to behave the same as the working version I have of 2018.5 (finds the AMD GPU and appears to utilize it as expected). I don’t have any immediate need to use 2019.1, but I thought I’d post about the issue in case anyone else has seen it. Thanks again for the reply, and I’d be happy to try recompiling with any suggestions you might have.

Mike

> On Feb 24, 2019, at 4:51 PM, Mark Abraham <mark.j.abraham at gmail.com> wrote:
> 
> Hi,
> 
> That's pretty mysterious. Normally only a driver mismatch could give that
> error, but you have a 2018 version working. Was the 2018.x version built
> exactly the same way?
> 
> Mark
> 
> On Sun., 24 Feb. 2019, 06:08 Michael Williams, <
> michael.r.c.williams at gmail.com> wrote:
> 
>> Hello all, I’ve just tried compiling GROMACS 2019.1 and although I didn’t
>> have any errors during the build, GROMACS no longer detects a GPU that a
>> copy of 2018.5 was detecting and using without trouble. I will include my
>> system info and the error message I’ve been getting below. Thanks very much
>> for any suggestions as well as for your time. Have a good one,
>> 
>> Mike
>> 
>> 
>> (1) System: MacBook Pro with OS X 10.14.3 Mojave, AMD Radeon Pro 560 GPU.
>> (2) Cmake command used to build Gromacs 2019.1 (tabs added here for
>> clarity):
>> 
>> cmake .. \
>> 
>> -DCMAKE_INSTALL_PREFIX=/Users/michael/.local/apps/gromacs-2019.1-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
>> 
>> The path "/Users/michael/.local/“ is the prefix I used to build hwloc
>> (1.11.12), libomp (7.0.1), and fftw3 (3.3.8) with the system default (apple
>> clang) compiler. I used the same command (only changing the install prefix)
>> to build GROMACS 2018.5, which is detecting and utilizing the GPU as
>> expected.
>> 
>> (3) The error that I see in 2019.1 (for any mdrun input file) is:
>> 
>> Number of GPUs detected: 2
>>    #0: N/A, stat: insane
>>    #1: name: Intel(R) HD Graphics 630, vendor: Intel Inc., device
>> version: OpenCL 1.2 , stat: incompatible (please recompile with
>> GMX_OPENCL_NB_CLUSTER_SIZE=4)
>> 
>> Whereas in 2018.5, in the same place I see:
>> 
>> Number of GPUs detected: 2
>>    #0: name: AMD Radeon Pro 560 Compute Engine, vendor: AMD, device
>> version: OpenCL 1.2 , stat: compatible
>>    #1: name: Intel(R) HD Graphics 630, vendor: Intel Inc., device
>> version: OpenCL 1.2 , stat: incompatible
>> 
>> (4) As a final note, GROMACS 2019.1 continues to run the calculation, it
>> just no longer uses the GPU.
>> 
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