[gmx-users] problems installing and running gromacs with 64bit suse linux 9.2

[Mark Abraham]

> In addition to simply using the rpm download, I have also tried 
> compiling from source code. the ./configure script works fine, but 
> crashes out when checking FFTW, which gives the following error messages:
> 
> " checking for main in -lfftw... no
> configure: error: Can't find a library to match the fftw header"
> 
> I have installed the FFTW packages, and modified the environment 
> variables appropriately for CPPFLAGS and LDFLAGS.

The fact that gromacs hasn't found FFTW is strong evidence that you 
either haven't actually installed FFTW in a way that gromacs can find, 
or set environment variables appropriately. It may not be critical, but 
I would be careful to set CFLAGS, rather than CPPFLAGS. Read the 
appropriate fine print on the gromacs web page, the output of 
"./configure --help" for both packages and do something suitable for 
your system that is consistent with all of that.

You will, of course, have noted that the old gromacs requirement for 
using a 2.1.x version of FFTW is no longer applicable.

Mark