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
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