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

[Carsten Kutzner]

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.

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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> 
> 
> --
> 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