RESTARTING CONJUGATE GRADIENT ALGORITHM

From: Jason Lee (hellocunning_at_hotmail.com)
Date: Fri Jun 10 2005 - 10:18:33 CDT

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Hi, there,

I have one problem when I do one simulation. Part of error information is
as follows. Could anyone help me figure out this?

Thanks a lot.
Jason.

TCL: Minimizing for 5000 steps
ETITLE: TS BOND ANGLE DIHED IMPRP
              ELECT VDW BOUNDARY MISC
KINETIC TOTAL TEMP TOTAL2
   TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME
     PRESSAVG GPRESSAVG

ENERGY: 0 0.0000 0.0000 0.0000 0.0000
             0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 -99999999.9999 0.0000
   0.0000 -99999999.9999 0.0000 0.0000 26425.4233
       0.0000 0.0000

INITIAL STEP: 1e-06
GRADIENT TOLERANCE: 0
BRACKET: 0 0 -0 -0 -0
RESTARTING CONJUGATE GRADIENT ALGORITHM
INITIAL STEP: 2.5e-07
GRADIENT TOLERANCE: 0
BRACKET: 0 0 -0 -0 -0
RESTARTING CONJUGATE GRADIENT ALGORITHM
INITIAL STEP: 6.25e-08
GRADIENT TOLERANCE: 0
BRACKET: 0 0 -0 -0 -0
RESTARTING CONJUGATE GRADIENT ALGORITHM
INITIAL STEP: 1.5625e-08
GRADIENT TOLERANCE: nan
BRACKET: 0 0 nan nan nan
RESTARTING CONJUGATE GRADIENT ALGORITHM
INITIAL STEP: 3.90625e-09
GRADIENT TOLERANCE: nan
BRACKET: 0 0 nan nan nan
RESTARTING CONJUGATE GRADIENT ALGORITHM
INITIAL STEP: 9.76562e-10
GRADIENT TOLERANCE: nan
BRACKET: 0 0 nan nan nan

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