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

Anjaiah Nalaparaju anjai.che at gmail.com
Sun Nov 16 13:16:54 CET 2014


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

$ make install

It installs gromacs package at /home/user/gromacs4.6.5/ and executable
for template.c is at

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


  Could not find a package configuration file provided by "GROMACS" with any
  of the following names:


  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.


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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