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"?
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?
....dac
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Received on Thu Feb 11 2010 - 14:30:02 PST
