AMBER Archive (2007)

Subject: Re: AMBER: segmentation fault occured doing MD

From: David A. Case (case_at_scripps.edu)
Date: Fri Oct 26 2007 - 10:32:07 CDT

On Fri, Oct 26, 2007, priya priya wrote:
>
>
> In the output file it says that vlimit exceeded for step 416(and so on); vmax = 20.1241.
> output file is like:
>
> NSTEP = 7550 TIME(PS) = 0.755 TEMP(K) =********* PRESS = 0
> Etot = 491282380.9662 EKtot = 181063.2625 EPtot = 491101317.
> BOND = 18.0335 ANGLE = 1584011.0917 DIHED = 0.

                             ^^^^^^^^^^^^^^^^^^^^^^^^

Looks like you have very bad angle term somehow. You need to go back to the
very beginning and try to see if you energies make sense. Do a short run (say
nstlim=100) and print every step: that is often useful in finding problems.

....dac

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