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

[Justin A. Lemkul]

Micholas Smith wrote:
> (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?
> 

Compiling mdrun-gpu requires cmake.  It looks like the build mechanism can't 
find the require CUDA implementation.  If your headers and libraries are in a 
nonstandard location, you'll have to set the two mentioned variables 
appropriately so that cmake can find them.

-Justin

> 
> 
> Thanks in advance.
> 
> 
> 
> Smitty

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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