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

[Jernej Zidar]

Dear Erik,

I can imagine. Nvidia changing the location of the library (between CUDA 8
and CUDA 9) didn't help either.

Thanks for explaining!

Jernej

On Mon, Jan 15, 2018 at 4:06 PM, Erik Lindahl <erik.lindahl at gmail.com>
wrote:

> 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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