[gmx-developers] Installation problems: Gromacs 4.5.1 with CMake

Rossen Apostolov rossen.apostolov at cbr.su.se
Thu Sep 2 22:10:50 CEST 2010

  Hi Justin,

I'm sorry about your frustration with the build. CMake isn't perfect, it 
has it's flaws and annoyances, but it's the best option we have.

For example, if you compare the autoconf scripts (Makefile.am, 
configure.ac etc) with the CMakeLists.txt and FindXXX.cmake modules, 
you'll see that if you had to write a build system from scratch CMake 
would take much less time. There's been really a lot of work put in the 
autoconf over the years but it's archaic and had to go. Same for CVS - 
it had to go also. Git is also a little intimidating at the beginning 
but when you get used to it, you become grateful for having it around.

I'm sure very soon people will get used to CMake also and will feel at 
home using it.

Now back to your problem:) With CMake we have the shared libraries 
turned on by default, so you have to link against libfftw3f.so, not .la. 
I have to update the info on 
http://www.gromacs.org/Developer_Zone/Cmake/Custom_options .


On 09/02/2010 08:23 PM, Justin A. Lemkul wrote:
> So I (after some additional trial-and-error) tried CMake:
> cmake ../gromacs-4.5.1 
> -DFFTW3F_LIBRARIES=/apps/packages/FFTW32-3.0.1/lib/libfftw3f.la 
> -DFFTW3F_INCLUDE_DIR=/apps/packages/FFTW32-3.0.1/include/ 
> -DCMAKE_INSTALL_PREFIX=/home/rdiv1001/gromacs-4.5.1_cmake-linux 
> –DCMAKE_CXX_COMPILER=/apps/local/packages/gcc-4.2.2/bin/g++ 
> -DCMAKE_C_COMPILER=/apps/local/packages/gcc-4.2.2/bin/gcc
> The code begins compiling, but then exits with:
> Linking C shared library libmd.so
> /apps/packages/FFTW32-3.0.1/lib/libfftw3f.la: file not recognized: 
> File format not recognized
> collect2: ld returned 1 exit status
> make[2]: *** [src/mdlib/libmd.so.6] Error 1
> make[1]: *** [src/mdlib/CMakeFiles/md.dir/all] Error 2
> make: *** [all] Error 2 

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