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

[Soren Wacker]

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
>
> --
> Gromacs Users mailing list
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