On Thu, Feb 11, 2010 at 05:12:52PM -0500, case wrote:
> On Thu, Feb 11, 2010, Mengjuei Hsieh wrote:
> > I tried to add "-lgfortran" into FLIBS (via $flibs_arch in the configure
> > script) but gfortran doesn't like that very much and croaks up an error.
> > However ifort is okay with this kind of redundancy (-lifcore -lifport)
>
> Works fine for me on MacOSX 10.5, gfortran 4.4. Can you cite the exact
> problem and compiler you are using? Also, why do you call this a "redundancy"?
Hi,
Can you pass nmod building? The reason why I call it a redundancy is
that gfortran doesn't need -lgfortran.
> The pbsa example runs OK for me using the current CVS, but you need to try
> running it for more steps. If you ask for 100 steps in pbdmp.nab, conjgrad
> returns with -1, which is almost always a sign that the gradients and the
> energy function are not in sync with each other. Does it help to run the same
> system in sander and in nab in order to try to find the problem?
Okay, I am going to look into it.
--
Mengjuei Hsieh, Luo Research Group, Molecular Biology & Biochemistry,
University of California Irvine.
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Thu Feb 11 2010 - 14:30:03 PST
