<div dir="ltr">Hi Jernej,<div><br></div><div>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.</div><div><br></div><div>Cheers,</div><div><br></div><div>Erik</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Jan 15, 2018 at 4:03 AM, Jernej Zidar <span dir="ltr"><<a href="mailto:jernej.zidar@gmail.com" target="_blank">jernej.zidar@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi,<div><br></div><div>I want to report a bug that I encountered when compiling the final version of Gromacs 2018.</div><div><br></div><div>The cmake command I issue is this:</div><div><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">CMAKE_PREFIX_PATH=/home/zidar/<wbr>utils/fftw-3.3.6-gcc/ cmake ../gromacs-2018 -DGMX_GPU=on -DGMX_MPI=off -DGMX_FFT_LIBRARY=fftw3 -DCMAKE_INSTALL_PREFIX=/home/<wbr>zidar/utils/gromacs-2018-gcc -DGMX_SIMD=AVX2_256</span></p></div><div><br></div><div>And the NVML library is found:</div><div><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">- Found NVML: /usr/lib/x86_64-linux-gnu/<wbr>libnvidia-ml.so </span></p></div><div><br></div><div>When I compile mdrun, the process completes without a problem, yet the support is not there with mdrun complaining mdrun was compiled without NVML.<br></div><div><br></div><div>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.</div><div><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">//Use NVML support for better CUDA performance</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">GMX_USE_NVML:BOOL=OFF</span></p></div><div><span style="font-variant-ligatures:no-common-ligatures"><br></span></div><div>After manually editing the file, the support is there.</div><div><br></div><div>I was able to replicate this behaviour on two different workstations with the following configurations:</div><div>- Debian, GCC 6.3, CUDA 9.1</div><div>- Ubuntu, GCC 6.4, CUDA 9.0</div><div><br></div><div>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.</div><div><br></div><div>Cheers,</div><div>Jernej</div></div>
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