[gmx-users] Installing Gromacs 4.5.3 on Mac OS X

Mark Abraham Mark.Abraham at anu.edu.au
Fri Oct 28 01:11:36 CEST 2011

On 28/10/2011 4:57 AM, Denny Frost wrote:
> Dear All,
> I have been trying to install gromacs 4.5.3 on my imac with no 
> success.  I followed the "quick and dirty instructions" and downloaded 
> openmpi-1.4.2, fftw-3.2.2, and gromacs-4.5.3.  Unpacked them and ran 
> ./config as explained in the instructions.  The openmpi installation 
> says it was successful, though I did see that it couldn't find some 
> files.  The fftw installation fails with some really vague errors:
> make[2]: *** [libfftw3f.la <http://libfftw3f.la>] Error 1
> make[1]: *** [all-recursive] Error 1
> make: *** [all] Error 2

These are not errors. The actual error is further up.
> Consequently, the gromacs installation fails because it can't find 
> fftw.  From the config.log file of the fftw installation, it looks 
> like failures occur when compiling confdefs.h.  Does this mean that my 
> gcc installation is the problem?

You need configure to have run correctly before make is worth trying.


> I have OS X 10.6.8 and have installed Xcode.  Any help would be 
> greatly appreciated.
> Denzil Frost

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