On Tue, Sep 04, 2012, Sanjib Paul wrote:
> Yes it is conjugate gradient
> minimization. Before this minimization I minimized this system for
> 110000 steps. At first for 15000 steps where I used the following
> input file-
>
>
> Now when I am going to minimize it for third time the errors which I
> posted before are coming.
> So, should I use igb = 6?
For exhaustive minimization, set igb=6 and ntmin=3. But make sure you have
visualized your structure after the minimizations you have already done. It
seems very odd that you are getting the box failure so soon (but set ntpr=1
for a test calculation to get more information.)
...dac
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Received on Tue Sep 04 2012 - 08:30:05 PDT
