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

[Michael Williams]

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.