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

Soren Wacker swacker at ucalgary.ca
Wed Nov 19 19:25:28 CET 2014


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} \
 -DFFTWF_INCLUDE_DIR=~/Programme/fftw3/double/include \
 -DFFTWF_LIBRARY=~/Programme/fftw3/double/lib/libfftw3.so \
 -DCMAKE_PREFIX_PATH="/global/software/boost/gcc" \

I also tried "-DFFTWF_LIBRARY=~/Programme/fftw3/double/lib/"

The path is correct:
>ls ~/Programme/fftw3/double/lib/libfftw3.so

What is going wrong here?

kind regards

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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