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

[ms]

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.

Any hint on how to find a solution?

Thanks a lot,
Massimo

-- 
Massimo Sandal, Ph.D.
http://devicerandom.org