[gmx-users] installation of gromacs

[Justin A. Lemkul]

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

CPPFLAGS="-I$HOME/local/fftw3/include"
LDFLAGS="-L$HOME/local/fftw3/lib"

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?

-Justin

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

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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