From: Michel Espinoza-Fonseca (mef_at_ddt.biochem.umn.edu)
Date: Thu Apr 14 2005 - 15:52:05 CDT
Is your system correctly built? Can you show us your input file, please?
-----Original Message-----
From: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] On
Behalf Of Stern, Julie
Sent: Thursday, April 14, 2005 3:26 PM
To: 'namd-l_at_ks.uiuc.edu'
Subject: RE: namd-l: minimization problem
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
>
************************************************
Brian Bennion, Ph.D.
Bioscience Directorate
Lawrence Livermore National Laboratory
P.O. Box 808, L-448 bennion1_at_llnl.gov
7000 East Avenue phone: (925) 422-5722
Livermore, CA 94550 fax: (925) 424-6605
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