[gmx-users] installation of gromacs

Thomas Koller koller-thomas at gmx.de
Thu Mar 17 12:24:46 CET 2011

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. :(


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