[gmx-users] fftw and gromacs..

[Mark Abraham]

Brian O'Brien wrote:
> Hi... I read the FAQ on using gromacs with FFTW...
> I set the LD_LIBRARY_PATH, yet when trying to make gromacs, at the ./ 
> configure point, it still complains about not being able to find fftw
> configure: error: Cannot find fftw3f library
> 
> ls /usr/local/lib/*fftw*
> /usr/local/lib/libfftw.a  /usr/local/lib/libfftw.la  /usr/local/lib/ 
> libfftw3.a  /usr/local/lib/libfftw3.la  /usr/local/lib/librfftw.a  / 
> usr/local/lib/librfftw.la

You need a single-precision fftw library - the 'f' suffix is for 'float'.

> I made and installed fftw by:
> ./configure
> make
> sudo make install
> 
> I have read something about setting flags for fftw but do not know  
> where to modify these flags...
> 
> help?

Try reading the gromacs installation pages on the website - the fftw 
section in the prerequisites tells you how to prevent this problem... 
http://www.gromacs.org/gromacs/documentation/prerequisites.html