[gmx-users] Question about building and testing on imac

Justin A. Lemkul jalemkul at vt.edu
Wed Sep 22 22:15:30 CEST 2010

Silvia Crivelli wrote:
> Hello,
> I built gromacs4.5.1 on my new imac (OS X 10.6.4) without problems using 
> the command sequence:
> ./configure --enable-shared
> make
> make install
> Before that, I built fftw (3.2.2) by following the following sequence:
> ./configure --enable-threads --enable-float
> make
> make install
> However, most of the tests (./gmxtest.pl simple and ./gmxtest.pl 
> complex) FAILED.
> Could this be explained by the fact I'm using gcc4.2? If so, how can I 
> compile with gcc4.0?
> If not, what could be the problem? I've tried this a couple of times 
> (using single and double precisions) and got the same FAILED messages in 
> all cases.

The test suite is not very robust, so some failures are expected.  The mechanism 
for using pdb2gmx has changed somewhat, and in the absence of updates to the 
test set, many of those test probably fail because the commands simply aren't 
being run correctly.


> Thanks in advance,
> Silvia


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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