[gmx-users] Installing gromacs 5.0.2 double precision with shared fftw libraries

[Carsten Kutzner]

Hi Sören,

instead of providing FFTWF_INCLUDE_DIR and FFTWF_LIBRARY you
could also put ~/Programme/fftw3/double/ in CMAKE_PREFIX_PATH as well.

Viele Grüße!
  Carsten


On 19 Nov 2014, at 19:25, Soren Wacker <swacker at ucalgary.ca> wrote:

> Hi, 
> 
> I have trouble to install gromacs 5.0.2 in double precision with shared fftw libraries. During the cmake process I get: 
> 
> Could not find fftw3 library named libfftw3, please specify its location in CMAKE_PREFIX_PATH or FFTW_LIBRARY by hand (e.g. -DFFTW_LIBRARY='/path/to/libfftw3.so')
> CMake Error at cmake/gmxManageFFTLibraries.cmake:76 (MESSAGE):
>  Cannot find FFTW 3 (with correct precision - libfftw3f for mixed-precision
>  GROMACS or libfftw3 for double-precision GROMACS).  Either choose the right
>  precision, choose another FFT(W) library (-DGMX_FFT_LIBRARY), enable the
>  advanced option to let GROMACS build FFTW 3 for you
>  (-GMX_BUILD_OWN_FFTW=ON), or use the really slow GROMACS built-in fftpack
>  library (-DGMX_FFT_LIBRARY=fftpack).
> 
> However, I provided the path to libfftwr3.so:
> 
> cmake ${SOURCE_DIR} \
> -DCMAKE_INSTALL_PREFIX=${INSTALL_DIR} \
> -DFFTWF_INCLUDE_DIR=~/Programme/fftw3/double/include \
> -DFFTWF_LIBRARY=~/Programme/fftw3/double/lib/libfftw3.so \
> -DCMAKE_PREFIX_PATH="/global/software/boost/gcc" \
> -DGMX_DOUBLE=on \
> -DGMX_CPU_ACCELERATION="SSE4.1"
> 
> I also tried "-DFFTWF_LIBRARY=~/Programme/fftw3/double/lib/"
> 
> The path is correct:
>> ls ~/Programme/fftw3/double/lib/libfftw3.so
> ~/Programme/fftw3/double/lib/libfftw3.so
> 
> What is going wrong here?
> 
> kind regards
> Soren
> 
> --
> Dr. Soeren Wacker
> Centre For Molecular Simulation, BI # 547
> The University of Calgary
> 2500 University Drive (NW)
> Calgary, Alberta
> Canada, T2N 1N4
> 
> Tel.:   ++1 (403) 210 7860
> Email:  swacker at ucalgary.ca
> 
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--
Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302
http://www.mpibpc.mpg.de/grubmueller/kutzner
http://www.mpibpc.mpg.de/grubmueller/sppexa