[gmx-users] Re: installation problem

[Jose Tusell]

Problem solved issue with double and single precision versions of gromacs
and fftw.

Ramon

On Tue, Jan 24, 2012 at 2:16 PM, Jose Tusell <jrta1981 at gmail.com> wrote:

> Hi All,
>
> I've installed fftw-3.3 on my computer when I try to install GROMACS I run
> into problems.
>
> A little information:
>
> Here are the values for LDFLAGS and CPPFLAGS
>
> echo $LDFLAGS
> -L/home/ramone/mygromacs/lib
>
> The content of this directory is the following:
>
> libfftw3f.a  libfftw3f.la*  pkgconfig/
>
>  echo $CPPFLAGS
> -I/home/ramone/mygromacs/include
>
> The content of this directory is the following:
>
> fftw3.f  fftw3.f03  fftw3.h
>
> here is the command I use inside the gromacs-4.5.5 directory
>
> ./configure --prefix=$SOFT --with-gsl --disable-float --with-qmmm-orca
> --without-qmmm-gaussian --disable-shared
>
> I get the following error
>
> checking for sqrt in -lm... yes
> checking for fftw3.h... yes
> checking for main in -lfftw3... no
> configure: error: Cannot find fftw3 library
>
>
> Any help would be greatly appreciated.
>
> Ramon
>
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