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

[Mark Abraham]

Hi,

You did choose to get involved with details, rather than using
CMAKE_PREFIX_PATH... :-)

Mark

On Wed, Nov 19, 2014 at 11:05 PM, Soren Wacker <swacker at ucalgary.ca> wrote:

> So, when I compile in double precision it must be
> >  -DFFTW_INCLUDE_DIR=~/Programme/fftw3/double/include \
>
> when it is single precision it should be
> >  -DFFTWF_INCLUDE_DIR=~/Programme/fftw3/single/include \
>
> Always, these little details that make computation so much fun ;-)
>
> --
> 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
>
> ________________________________________
> From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [
> gromacs.org_gmx-users-bounces at maillist.sys.kth.se] on behalf of Mark
> Abraham [mark.j.abraham at gmail.com]
> Sent: Wednesday, November 19, 2014 3:01 PM
> To: Discussion list for GROMACS users
> Subject: Re: [gmx-users] Installing gromacs 5.0.2 double precision with
> shared fftw libraries
>
> On Wed, Nov 19, 2014 at 7:25 PM, 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 \
> >
>
> If you want to specify these paths, don't give the double-precision
> libraries as values to the single-precision (*F*loating point) FFTW
> variables. Use -DFFTW_INCLUDE_DIR= etc.
>
>
> >  -DCMAKE_PREFIX_PATH="/global/software/boost/gcc" \
> >
>
> Or avoid handling those naming problems yourself and use
>
> -DCMAKE_PREFIX_PATH="/global/software/boost/gcc;$HOME/Programme/fftw3/double"
>
> Mark
>
>  -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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