RE: minimization problem

From: Stern, Julie (jvstern_at_bnl.gov)
Date: Thu Apr 14 2005 - 15:26:04 CDT

Here are the energies:

ETITLE: TS BOND ANGLE DIHED IMPRP
          ELECT VDW BOUNDARY MISC KINETIC
          TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG
       PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG

ENERGY: 0 472.7316 49.3810 -99999999.9999 0.0000
     16167.5620 99999999.9999 0.0000 0.0000 0.0000
 -99999999.9999 0.0000 -99999999.9999 -99999999.9999 0.0000
 -99999999.9999 -99999999.9999 61866.4212 -99999999.9999 -99999999.9999

INITIAL STEP: 1e-06
GRADIENT TOLERANCE: nan

 

-----Original Message-----
From: Brian Bennion
To: Stern, Julie
Sent: 4/14/2005 4:12 PM
Subject: Re: namd-l: minimization problem

Can you give us some more information? Like say, what are the energies
before this step is printed in the log file?

On Thu, 14 Apr 2005, Stern, Julie wrote:

> What does it mean if during minimization is says:
> INITIAL STEP: 1e-06
> GRADIENT TOLERANCE: nan
>
> and then just sits there. How do I fix this?
>
> Thanks.
>
> --Julie
>

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  Brian Bennion, Ph.D.
  Bioscience Directorate
  Lawrence Livermore National Laboratory
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