[gmx-developers] Building executable for template.c!

[Anjaiah Nalaparaju]

I used Makefile instead of cmake. It is working now and I can build the
executable as required.


Thanks.

On Sun, Nov 16, 2014 at 8:16 PM, Anjaiah Nalaparaju <anjai.che at gmail.com>
wrote:

>
> Hi,
>
> I want to have executable file for template.c, but not in the default
> location and not during the installation of whole package. I am trying to
> do this for gromacs-4.6.5.
>
> When I use
>
> $cd /home/user/Documents/
>
> $ tar xfz gromacs-4.6.5.tgz
> $ cd gromacs-4.6.5
> $ mkdir build
> $ cd build
> $ cmake .. -DGMX_MPI=ON -DGMX_GPU=OFF -DGMX_BUILD_OWN_FFTW=ON -DGMX_DEFAULT_SUFFIX=ON -DGMX_DOUBLE=ON -DCMAKE_INSTALL_PREFIX=/home/user/gromacs4.6.5/
>
> $ make install
>
> It installs gromacs package at /home/user/gromacs4.6.5/ and executable for template.c is at /home/user/Documents/gromacs4.6.5/build/share/template/.
>
> What I want to do is, I want to build the executable file for template not during the installation of whole package.
>
> I have copied the folder "template"distribution directory as /home/user/Documents/template/. Now I want to build the template using the already installed gromacs.
>
> I have renamed the CMakeLists.txt.template to CMakeLists.txt. Then did source /home/user/gromacs4.6.5/bin/GMXRC.bash. When I used cmake to build executable I end-up with either of the following error.
>
> -- checking for module 'libgmx_d'
> --   package 'libgmx_d' not found
> CMake Error at /usr/local/share/cmake-2.8/Modules/FindPackageHandleStandardArgs.cmake:108 (message):
>   Could NOT find GROMACS (missing: GROMACS_LIBRARY GROMACS_INCLUDE_DIR)
>
> or
>
>   Could not find a package configuration file provided by "GROMACS" with any
>   of the following names:
>
>     GROMACSConfig.cmake
>     gromacs-config.cmake
>
>   Add the installation prefix of "GROMACS" to CMAKE_PREFIX_PATH or set
>   "GROMACS_DIR" to a directory containing one of the above files.  If
>   "GROMACS" provides a separate development package or SDK, be sure it has
>   been installed.
>
> I tried the following but it still didn't work.
>
> cmake -DGMX_MPI=ON -DGMX_GPU=OFF -DGMX_DEFAULT_SUFFIX=ON -DGMX_DOUBLE=ON
> -DCMAKE_LIBRARY_PATH=/home/cheanjai/gromacs4.6.5/lib/
> -DCMAKE_INCLUDE_PATH=/home/cheanjai/gromacs4.6.5/include/gromacs/
> -DCMAKE_PREFIX_PATH=/home/cheanjai/Documents/gromacs-4.6.5/
> -DCMAKE_INSTALL_PREFIX=/home/cheanjai/Documents/template/
>
> Can anyone please guide me to build the executable for template.c in the different place using the already installed gromacs package. I think for the gromacs.4.5 this procedure is bit straight forward
>
> by changing the Makefile we can get it. But for gromacs-4.6.5 seems not so straight forward.
>
> Thanks in advance for your time and help.
>
>
>
>
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