[gmx-developers] Building executable for template.c!
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
$ 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
$ 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 GROMACS (missing: GROMACS_LIBRARY GROMACS_INCLUDE_DIR)
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
I tried the following but it still didn't work.
cmake -DGMX_MPI=ON -DGMX_GPU=OFF -DGMX_DEFAULT_SUFFIX=ON -DGMX_DOUBLE=ON
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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