[gmx-users] GROMACS-GPU enabled installation error

[Mark Abraham]

Hi,

On Sat, Jan 6, 2018 at 10:21 PM Joydeep Munshi <jom317 at lehigh.edu> wrote:

> Hello,
>
> I am trying to install Gromacs 5.1.5 with GPU enabled version. I have
> Nvidia Geforce GTX1080 GPU card in my system and Cuda 9.1.85 installed as
>

That version of the code is much older than the CUDA or GPU you are using.
Recent versions of CUDA don't support things that the versions that were
around in 5.1.5 did, so your best strategy is to use a more recent GROMACS
version that is aware of the new CUDA behaviour.

Mark


> my nvcc. While running cmake command as mentioned below, I am succssfully
> able to generate the makefiles in build directory. However, while running
> make after that, I am facing with an error. Could you please help me out
> with resolving the issue?
>
> *cmake *comamnd used before running *make*:
>
> *cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
> -DGMX_GPU=on                -DGMX_BUILD_MDRUN_ONLY=on
> -DGMX_BINARY_SUFFIX=_cuda              -DGMX_LIBS_SUFFIX=_cuda
> -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-9.1*
>
>
> *make *error:
>
>  */bin/mkdir -p
>
> '/home/joydeep/Downloads/gromacs-5.1.5/build-cuda/src/contrib/fftw/fftwBuild-prefix/lib/pkgconfig'*
> * /usr/bin/install -c -m 644 fftw3f.pc
>
> '/home/joydeep/Downloads/gromacs-5.1.5/build-cuda/src/contrib/fftw/fftwBuild-prefix/lib/pkgconfig'*
> *Making install in threads*
> *Making install in tests*
> *Making install in mpi*
> *Making install in doc*
> *Making install in FAQ*
> * /bin/mkdir -p
>
> '/home/joydeep/Downloads/gromacs-5.1.5/build-cuda/src/contrib/fftw/fftwBuild-prefix/share/info'*
> * /usr/bin/install -c -m 644
>
> /home/joydeep/Downloads/gromacs-5.1.5/build-cuda/src/contrib/fftw/fftwBuild-prefix/src/fftwBuild/doc/
> fftw3.info
> <http://fftw3.info>
>
> /home/joydeep/Downloads/gromacs-5.1.5/build-cuda/src/contrib/fftw/fftwBuild-prefix/src/fftwBuild/doc/fftw3.info-1
>
> /home/joydeep/Downloads/gromacs-5.1.5/build-cuda/src/contrib/fftw/fftwBuild-prefix/src/fftwBuild/doc/fftw3.info-2
>
> '/home/joydeep/Downloads/gromacs-5.1.5/build-cuda/src/contrib/fftw/fftwBuild-prefix/share/info'*
> * install-info
>
> --info-dir='/home/joydeep/Downloads/gromacs-5.1.5/build-cuda/src/contrib/fftw/fftwBuild-prefix/share/info'
>
> '/home/joydeep/Downloads/gromacs-5.1.5/build-cuda/src/contrib/fftw/fftwBuild-prefix/share/info/
> fftw3.info
> <http://fftw3.info>'*
> *Making install in tools*
> * /bin/mkdir -p
>
> '/home/joydeep/Downloads/gromacs-5.1.5/build-cuda/src/contrib/fftw/fftwBuild-prefix/bin'*
> *  /bin/bash ../libtool   --mode=install /usr/bin/install -c fftwf-wisdom
>
> '/home/joydeep/Downloads/gromacs-5.1.5/build-cuda/src/contrib/fftw/fftwBuild-prefix/bin'*
> *libtool: install: /usr/bin/install -c fftwf-wisdom
>
> /home/joydeep/Downloads/gromacs-5.1.5/build-cuda/src/contrib/fftw/fftwBuild-prefix/bin/fftwf-wisdom*
> * /bin/mkdir -p
>
> '/home/joydeep/Downloads/gromacs-5.1.5/build-cuda/src/contrib/fftw/fftwBuild-prefix/bin'*
> * /usr/bin/install -c fftw-wisdom-to-conf
>
> '/home/joydeep/Downloads/gromacs-5.1.5/build-cuda/src/contrib/fftw/fftwBuild-prefix/bin'*
> * /bin/mkdir -p
>
> '/home/joydeep/Downloads/gromacs-5.1.5/build-cuda/src/contrib/fftw/fftwBuild-prefix/share/man/man1'*
> * /usr/bin/install -c -m 644
>
> /home/joydeep/Downloads/gromacs-5.1.5/build-cuda/src/contrib/fftw/fftwBuild-prefix/src/fftwBuild/tools/fftw-wisdom-to-conf.1
> fftwf-wisdom.1
>
> '/home/joydeep/Downloads/gromacs-5.1.5/build-cuda/src/contrib/fftw/fftwBuild-prefix/share/man/man1'*
> *Making install in m4*
> *[  0%] Completed 'fftwBuild'*
> *[  0%] Built target fftwBuild*
> *[  0%] Generating baseversion-gen.c*
> *[  1%] Building NVCC (Device) object
>
> src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/libgromacs_generated_copyrite_gpu.cu.o*
> *nvcc fatal   : Unsupported gpu architecture 'compute_20'*
> *CMake Error at libgromacs_generated_copyrite_gpu.cu.o.cmake:207
> (message):*
> *  Error generating*
> *
>
> /home/joydeep/Downloads/gromacs-5.1.5/build-cuda/src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/./libgromacs_generated_copyrite_gpu.cu.o*
>
>
> *src/gromacs/CMakeFiles/libgromacs.dir/build.make:63: recipe for target
>
> 'src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/libgromacs_generated_copyrite_gpu.cu.o'
> failed*
> *make[2]: ***
>
> [src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/libgromacs_generated_copyrite_gpu.cu.o]
> Error 1*
> *CMakeFiles/Makefile2:1291: recipe for target
> 'src/gromacs/CMakeFiles/libgromacs.dir/all' failed*
> *make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2*
> *Makefile:160: recipe for target 'all' failed*
> *make: *** [all] Error 2*
>
> *Thanks and regards,*
> *Joydeep Munshi,*
> *Graduate Research Assistant,*
> *Packard Lab 375,*
> *Mechanical Engineering and Mechanics,*
> *Lehigh University*
> *Contact: (484)-821-6702*
> --
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