AMBER Archive (2007)

Subject: Re: AMBER: vlimit error

From: David A. Case (case_at_scripps.edu)
Date: Mon Mar 19 2007 - 17:11:57 CST

On Fri, Mar 16, 2007, Amit Kumar wrote:
>
> I am running 1ns MD simulation. The simulation seems to be running fine. But
> on checking the mdout file I find following message in between the two time
> step.
>
> vlimit exceeded for step 397501; vmax = **********
>
> vlimit exceeded for step 397502; vmax = 35430.8900
>
> vlimit exceeded for step 397503; vmax = 8418.3041
>
> vlimit exceeded for step 397504; vmax = **********
>
> vlimit exceeded for step 397505; vmax = **********
>
> vlimit exceeded for step 397506; vmax = 20384.1269
>
> vlimit exceeded for step 397507; vmax = 1778.8641

A handful of vlimit errors is unusual, but not necessarily a cause for alarm.
You should examine structures around step 397500 to see if anything funny is
happening. You can probably reduce the liklihood of these by using a smaller
value of dt.

...good luck...dac

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