[gmx-users] Trouble installing mdrun-gpu from gromacs 4.5.4 package

[Micholas Smith]

(My apologizes for the double post, my mail client apparently sent my previous email as html, so here is a clean re-print)

Hello,

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 autoconf/make 
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? Or does anyone knows of a means to compile mdrun-gpu using the standard autoconf/make method?



Thanks in advance.



Smitty