[gmx-users] installation of gromacs

[Szilárd Páll]

Are you compiling for both CUDA and Xeon Phi? You should do either, but not
both.


--
Szilárd

On Fri, Oct 2, 2015 at 10:55 AM, Kim Jessica Novacek <
Kim.J.Novacek at campus.lmu.de> wrote:

> When I try to the install gromacs with the given commands in cmake
> I get the following error message in make.
> Can u please help me out?
> Thanks a lot
> Greetings
> Kim J. Novacek
>
> /usr/bin/ld: cannot find -lcudart
> /usr/bin/ld: cannot find -lmpi
> collect2: error: ld returned 1 exit status
> make[2]: *** [bin/gmx_mpi] Fehler 1
> make[1]: *** [src/programs/CMakeFiles/gmx.dir/all] Fehler 2
> make[1]: *** Auf noch nicht beendete Prozesse wird gewartet …
> /usr/bin/ld: cannot find -lcudart
> /usr/bin/ld: cannot find -lmpi
>
>
>
> cmake .. -DREGRESSIONTEST_DOWNLOAD=ON -DCMAKE_C_COMPILER=/usr/bin/gcc
> -DGMX_MPI=ON -DGMX_GPU=ON
> -DCUDA_TOOLKIT_ROOT_DIR=/usr/lib/nvidia-cuda-toolkit
> -DCMAKE_INSTALL_PREFIX=/usr/local/GROMACS -DGMX_FFT_LIBRARY=fftw3
> -DFFTWF_LIBRARY=/usr/local/lib/libfftw3f.a -DCMAKE_BUILD_TYPE=DEBUG
> -DCMAKE_CXX_COMPILER=/usr/bin/gcc -DGMX_PREFER_STATIC_LIBS=ON
> -DCMAKE_C_FLAGS="-static" -DCMAKE_CXX_FLAGS="-static"
> -DCMAKE_SKIP_RPATH=YES -DCMAKE_PREFIX_PATH=/usr/lib/cuda
> -DCMAKE_LIBRARY_PATH=/usr/lib/x86_64-linux-gnu/libcudart.so
> -DCMAKE_PREFIX_PATH=/usr/include/libxml2/libxml
> -DCMAKE_TOOLCHAIN_FILE=Platform/XeonPhi -DCMAKE_PREFIX_PATH=/usr/bin/mpich
> --
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