After undergoing a fresh installation of Gromacs 4.5.4, I still can't seem to get the mdrun-gpu program to compile and install. In order to get the original package to install I had to use the standard automake method (cmake kept getting stuck at the 'make' phase).
I have managed to get an older binary version of the mdrun-gpu working correctly, but I would like to not have two different of versions of gromacs floating around my office.
The current output from the cmake gives:
cmake ../ -DGMX_OPENMM=ON -DGMX_THREADS=OFF
-- Using default binary suffix: "-gpu"
-- Using default 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 /usr/share/cmake-2.6/Modules/FindPackageHandleStandardArgs.cmake:57 (MESSAGE):
Could NOT find CUDA (missing: CUDA_INCLUDE_DIRS CUDA_CUDART_LIBRARY)
Call Stack (most recent call first):
cmake/FindCUDA.cmake:690 (find_package_handle_standard_args)
CMakeLists.txt:434 (find_package)
-----------------------------------------------------------------------------------
Any ideas on a fix? Also, does anyone knows of a means to compile mdrun-gpu using the standard automake method?
Thanks in advance.
Smitty
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