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

[Mark Abraham]

On Thu, Nov 20, 2014 at 8:58 AM, Carsten Kutzner <ckutzne at gwdg.de> wrote:

>
> On 19 Nov 2014, at 20:03, Soren Wacker <swacker at ucalgary.ca> wrote:
>
> > Hi Carsten!
> >
> > Like this??
> >
> -DCMAKE_PREFIX_PATH=“/global/software/boost/gcc:~/Programme/fftw3/double/" \
> >
> The above line should be right, I assume.


Yes, but the version I gave used $HOME, which the shell will expand even
within quotes (unlike ~), which might work better somewhere.

Mark


>
> Carsten
>
> >
> > or like this?
> > -DCMAKE_PREFIX_PATH="/global/software/boost/gcc" \
> > -DCMAKE_PREFIX_PATH="~/Programme/fftw3/double/" \
> >
> > 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
> >
> > ________________________________________
> > From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [
> gromacs.org_gmx-users-bounces at maillist.sys.kth.se] on behalf of Carsten
> Kutzner [ckutzne at gwdg.de]
> > Sent: Wednesday, November 19, 2014 11:43 AM
> > To: gmx-users at gromacs.org
> > Subject: Re: [gmx-users] Installing gromacs 5.0.2 double precision with
> shared fftw libraries
> >
> > 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
> >>
> >> --
> >> Gromacs Users mailing list
> >>
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> >>
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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
> >
> > --
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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
>
> --
> Gromacs Users mailing list
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