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

[Soren Wacker]

Hi Johnny, 

I am using intel 12.1.4 compiler: 

gcc version 4.4.7 20120313 (Red Hat 4.4.7-3) (GCC) 
icc version 12.1.4 (gcc version 4.4.7 compatibility)
icpc version 12.1.4 (gcc version 4.4.7 compatibility)

and

Intel(R) Xeon(R) CPU           X5550  @ 2.67GHz

regards
Soren

________________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [gromacs.org_gmx-users-bounces at maillist.sys.kth.se] on behalf of Johnny Lu [johnny.lu128 at gmail.com]
Sent: Wednesday, November 19, 2014 11:55 AM
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] Installing gromacs 5.0.2 double precision with shared fftw libraries

Or, just let it build its own fftw3?

cmake ${SOURCE_DIR} \
 -DCMAKE_INSTALL_PREFIX=${INSTALL_DIR} \
-GMX_BUILD_OWN_FFTW=ON \
  -DCMAKE_PREFIX_PATH="/global/software/boost/gcc" \
 -DGMX_DOUBLE=on \
 -DGMX_CPU_ACCELERATION="SSE4.1"

What compilers and cpu are you using?

On Wed, Nov 19, 2014 at 1:43 PM, Carsten Kutzner <ckutzne at gwdg.de> wrote:

> 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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>
> --
> 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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