[gmx-users] Compilation of Gromacs 4.5.5 with GPU support: libxml and CUDA toolkit problems

[Szilárd Páll]

On Mon, Aug 6, 2012 at 4:04 PM, ms <devicerandom at gmail.com> wrote:
> Hi,
>
> I am trying to compile Gromacs 4.5.5 with GPU support on Linux. I have
> performed the following steps:
>
> export OPENMM_ROOT_DIR=/home/xxxx/gromacs/OpenMM2.0-Linux64/
> mkdir build-gpu
> mkdir exec-gpu
> cd build-gpu
> cmake ../  -DGMX_OPENMM=ON -DFFTW3F_INCLUDE_DIR=/usr/lib/include
> -DFFTW3F_LIBRARIES=/usr/lib/libfftw3f.a -DCMAKE_INSTALL_PREFIX=../exec-gpu
> -DGMX_X11=OFF -DGMX_PREFER_STATIC_LIBS=ON -DGMX_DEFAULT_SUFFIX=OFF
> -DGMX_BINARY_SUFFIX="_gpu" -DGMX_LIBS_SUFFIX="_gpu" -DGMX_DOUBLE=OFF
> -DGMX_MPI=OFF -DLIBXML_INCLUDE_DIR=/usr/lib
>
> but it fails with:
>
> -- Using manually set binary suffix: "_gpu"
> -- Using manually set library suffix: "_gpu"
> -- checking for module 'libxml-2.0'
> --   package 'libxml-2.0' not found
> -- Could NOT find LibXml2 (missing:  LIBXML2_LIBRARIES LIBXML2_INCLUDE_DIR)
> CMake Error at cmake/FindCUDA.cmake:465 (message):
>   Specify CUDA_TOOLKIT_ROOT_DIR
> Call Stack (most recent call first):
>   CMakeLists.txt:434 (find_package)
>
> For libxml2: I have libxml2.so.2 in /usr/lib
> I tried the following:
>
> - export LIBXML2_INCLUDE_DIR=/usr/lib
> - export LIBXML2_LIBRARIES=/usr/lib/libxml2.so.2
> - adding -DLIBXML2_INCLUDE_DIR=/usr/lib
>
> but it continues to fail.
>
> About the CUDA_TOOLKIT_ROOT_DIR, I don't know where to find it honestly.

Besides the suggestive name, a simple Google search would have already
shown that CUDA_TOOLKIT_ROOT_DIR need to be set to the root directory
of the CUDA toolkit installation (by default /usr/local/cuda).

Cheers,
--
Szilárd


> Any hint on how to find a solution?
>
> Thanks a lot,
> Massimo
>
> --
> Massimo Sandal, Ph.D.
> http://devicerandom.org
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