[gmx-users] installation of gromacs

Diego Enry diego.enry at gmail.com
Thu Mar 17 12:31:04 CET 2011

You got this wrong
export CPPFLAGS="-I/home/local/fftw/include"
export LDFLAGS="-L/home/local/fftw/lib"

replace by this
export CPPFLAGS="-I$HOME/local/fftw/include"
export LDFLAGS="-L$HOME/local/fftw/lib"

On Thu, Mar 17, 2011 at 12:24 PM, Thomas Koller <koller-thomas at gmx.de> wrote:
> Now I get this again:
> checking for fftw3.h... configure: error: Cannot find the default external FFT library (fftw3).
> Please follow my way:
> i) I unpacke fftw and gromacs to two folders.
> iii) I go the the fftw folder and make:
>    - ./configure --prefix=$HOME/local/fftw3 --enable-sse --enable-shared   --enable-float
>    - make -j
>    - make install
>    - export CPPFLAGS="-I/home/local/fftw/include"
>    - export LDFLAGS="-L/home/local/fftw/lib"
> iii) Then I go (cd) to the folder gromacs-4.0.7
>    - ./configure --prefix=$HOME/local/gromacs
>    - Now I get the error writen above.
> Is my way wrong, do I have to insert the fftw folder into the gromacs folder, is the sequence wrong?
> I wish I can have access soon. :(
> Thomas
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Diego Enry B. Gomes
Laboratório de Modelagem e Dinamica Molecular
Universidade Federal do Rio de Janeiro - Brasil.

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