[gmx-users] Building executable for template.c!
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
> $ cmake .. -DGMX_MPI=ON -DGMX_GPU=OFF -DGMX_BUILD_OWN_FFTW=ON
> -DGMX_DEFAULT_SUFFIX=ON -DGMX_DOUBLE=ON
> $ 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.
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
> Could NOT find GROMACS (missing: GROMACS_LIBRARY GROMACS_INCLUDE_DIR)
> Could not find a package configuration file provided by "GROMACS" with
> 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.
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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