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

[Justin A. Lemkul]

Thanks for all the tips.  I guess I'll have to work with our admins to get the 
proper libraries installed.  I guess I just don't understand all the nuances 
yet.  It used to work, now it doesn't.

Thanks again.

-Justin

Roland Schulz wrote:
> BTW: Wouldn't it be better if one could specify the name of the library 
> (e.g. fftw3f) and the folder as with -L and -l then the actually file?
> I made the same mistake as Justin under Windows and tried to compile it 
> with libfftw3f.dll instead of libfftw3f.lib. If the user doesn't have to 
> specify the file ending those mistakes can't happen.
> 
> Roland
> 
> On Thu, Sep 2, 2010 at 4:32 PM, Rossen Apostolov 
> <rossen.apostolov at cbr.su.se <mailto:rossen.apostolov at cbr.su.se>> wrote:
> 
>     Actually, I just noticed that even if you want static builds, the
>     FindFFTW3*.cmake modules insist on linking against the dynamic *.so
>     libraries. But you can force it with a -D option or modify
>     CMakeCache.txt. (filed bug 541)
> 
>     Rossen
> 
> 
>     On 09/02/2010 10:22 PM, Rossen Apostolov wrote:
>>     Hi again,
>>
>>     Forgot to say: if you want static, you have to link against
>>     libXXXX.a., *.la are libtool archives.
>>
>>     Rossen
>>
>>     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
>>>     <http://libfftw3f.la>
>>>     -DFFTW3F_INCLUDE_DIR=//apps/packages/FFTW32-3.0.1/include//
>>>     -DCMAKE_INSTALL_PREFIX=/home/rdiv1001/gromacs-4.5.1_cmake-linux
>>>     –DGMX_BINARY_SUFFIX=_4.5.1_s –DGMX_THREADS=OFF –DGMX_X11=OFF
>>>     –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
>>>     <http://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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> ORNL/UT Center for Molecular Biophysics cmb.ornl.gov <http://cmb.ornl.gov>
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-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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