[gmx-users] GROMACS-GPU enabled installation error

[Joydeep Munshi]

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
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*