[gmx-users] installation of gromacs

Justin A. Lemkul jalemkul at vt.edu
Thu Mar 17 12:34:23 CET 2011

Thomas Koller 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?

Your CPPFLAGS and LDFLAGS are wrong.  If you installed FFTW in 
$HOME/local/fftw3, then the appropriate settings are


Note that your original error is related to the C compiler, not FFTW.  You've 
been prompted several times to post relevant lines in config.log, but you 
haven't, so please do, otherwise you (and everyone on the list) will keep 
hacking away with no result.  What C compiler is installed on your system? 
Where is it installed?  Is it in your PATH?


> I wish I can have access soon. :(
> Thomas


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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