It may explain why energy calc fails, if your array of
coordinates is not initialized.
> Initially, I wanted to calculate normal modes but I encountered the
> problem. So, the original code was cut to narrow down the problem. You can
> ignore the unnecessary steps.
> On Wed, Jul 28, 2010 at 5:49 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
> > > allocate m_xyz[3*m.natoms];
> > > allocate f_xyz[3*m.natoms];
> >
> > I've never used NAB, but from what you sent it is not clear
> > that these arrays are ever populated.
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Received on Wed Jul 28 2010 - 15:30:05 PDT
