On Mon, Apr 08, 2013, Soumya Lipsa Rath wrote:
>
> I am trying to run a minimization after running normal MD. But I keep
> getting the error
>
> .... RESTARTED DUE TO LINMIN FAILURE ....
There are all kinds of reasons why this can happen...basically, the gradients
and energies are not in sync. I note that you have a very large bond energy,
but that may be OK. Without knowing more about your system setup and input
files, it is hard to be of much help. You might want to try the xmin
minimizer, but I'm guessing it will have problems as well.
> I also tried ntwr=-1 to visualize the output restrt_nstep, but I didn't get
> any output.
I think ntwr is only turned on for MD, not minimization. (Not sure about
that).
...dac
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Received on Mon Apr 08 2013 - 05:00:03 PDT
