[gmx-developers] Gromacs 2018 detects NVML but doesn't link to it unless set explicitly

[Erik Lindahl]

Hi Jernej,

Unfortunately we had too many issues with NVML libraries not working in the
beta, and this is not detected until people actually run mdrun, so for that
reason we've had to disable it by default.

Cheers,

Erik

On Mon, Jan 15, 2018 at 4:03 AM, Jernej Zidar <jernej.zidar at gmail.com>
wrote:

> Hi,
>
> I want to report a bug that I encountered when compiling the final version
> of Gromacs 2018.
>
> The cmake command I issue is this:
>
> CMAKE_PREFIX_PATH=/home/zidar/utils/fftw-3.3.6-gcc/ cmake ../gromacs-2018
> -DGMX_GPU=on -DGMX_MPI=off -DGMX_FFT_LIBRARY=fftw3
> -DCMAKE_INSTALL_PREFIX=/home/zidar/utils/gromacs-2018-gcc
> -DGMX_SIMD=AVX2_256
>
> And the NVML library is found:
>
> - Found NVML: /usr/lib/x86_64-linux-gnu/libnvidia-ml.so
>
> When I compile mdrun, the process completes without a problem, yet the
> support is not there with mdrun complaining mdrun was compiled without NVML.
>
> After the checking the various cmake-generated files, it appears the
> problem is in the CMakeCache.txt file, where the relevant options is set to
> OFF (line 698) despite being detected and presumably enabled.
>
> //Use NVML support for better CUDA performance
>
> GMX_USE_NVML:BOOL=OFF
>
> After manually editing the file, the support is there.
>
> I was able to replicate this behaviour on two different workstations with
> the following configurations:
> - Debian, GCC 6.3, CUDA 9.1
> - Ubuntu, GCC 6.4, CUDA 9.0
>
> I've also found that setting the NVML support on explicity using the
> switch "-DGMX_USE_NVML=ON" makes everything work as advertised. Perhaps
> this behaviour should be mentioned in the documentation.
>
> Cheers,
> Jernej
>
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-- 
Erik Lindahl <erik.lindahl at dbb.su.se>
Professor of Biophysics, Dept. Biochemistry & Biophysics, Stockholm
University
Science for Life Laboratory, Box 1031, 17121 Solna, Sweden
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