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

Mark Abraham mark.j.abraham at gmail.com
Sun Nov 16 20:36:51 CET 2014

On Sun, Nov 16, 2014 at 1:06 PM, Anjaiah Nalaparaju <anjai.che at gmail.com>

> Dear Users,
> 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
> -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.

That's good, because you can't do the alternative. The template is designed
for use from the installation...

> 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.

... so don't do this, get your stuff from
/where/you/installed/share/gromacs/template where (e.g.) that renaming (and
any interpolation required) are already handled (though IIRC there's none
of the latter for 4.6).

> -- checking for module 'libgmx_d'
> --   package 'libgmx_d' not found
> CMake Error at
> /usr/local/share/cmake-2.8/Modules/FindPackageHandleStandardArgs.cmake:108
> (message):
> 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.
> 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.

There's a README in the template folder that suggests you source GMXRC.
IIRC the template depends on pkg-config and source GMXRC is the main way to
make that work.


Thanks in advance for your time and help.
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