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

Anjaiah Nalaparaju anjai.che at gmail.com
Sun Nov 16 13:06:27 CET 2014

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

$ 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.

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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