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

[Mark Abraham]

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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