Re: [AMBER-Developers] Adding fortran module into nab with some catches.

From: Mengjuei Hsieh <>
Date: Thu, 11 Feb 2010 14:22:50 -0800

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"?

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, 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.
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Received on Thu Feb 11 2010 - 14:30:03 PST
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