[gmx-users] OS X compiling woes

[nicolis at guideo.fr]

Well, I am sorry but I don't think I have the solution in your problem as it is not the make issue. I have just a comment about the fink version of fftw that might interest you after you solve the include problem. (Which are the #include that break?)

> > should note that I've used FINK to install the fftw package.  Before

If I recall well, fink installs the double precision version of fftw. If this is the case and you do need the double precision you will have to add the --disable-float option in the gromacs configuration (the default gromacs configuration is single precision).
If you don't need the double precision you have to download and compile the fftw source with the --enable-float (as explained in http://www.gromacs.org/installation/prerequisites.php). I have not found precompiled version of single precission fftw for OSX but it compiles without any problem, as far as you follow the instructions in http://www.fftw.org/install/install-Mac.html (indeed you have to update two files of the standard fftw source for OSX to be recognised).

> > setenv CPPFLAGS -I/sw/include
> > setenv LDFLAGS -L/sw/lib
> >
> OS X uses zsh, so you probably need to use the bash/zsh syntax:
> export CPPFLAGS="-I/sw/include"
> export LDFLAGS=" -L/sw/lib"

I think OSX sets the default shell to tcsh, so setenv should work, but this can be verified with an echo $SHELL

> > As you suggested earlier, I've edited config.status and put the second
> > directory on the same line as the first on six of the seven locations.

> OK, that suggestion was probably made before we knew what caused the 
> error; the problem is that the default shell (/bin/sh) on Mac OS X is 
> zsh instead of bash, so it breaks the autoconf/automake tools (It's 
> general and not a Gromacs-specific problem).
> 
> Install the 'bash' shell (it's probably on your CD's or FINK) and run 
> the configure script with it:
> 
> /path/to/bash ./configure <options>

Yes, I had made that suggestion some time ago, before Erik explained the origin of the problem. It is much better to use bash, which should be installed in /sw/bin/bash if you did not change the fink default options.

Ioannis