Line minimizerfailure because of IMPR?

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Wed Apr 04 2012 - 10:01:45 CDT

Hi:
with cuda v 2.9b2 and 27 FF, I was trying to minimize a new system
comprising a new transition metal cluster. Minimization failed as
indicated by the start/end of .log file and gradient trend:

.log file:

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

ENERGY:       0    131516.3834     15951.4182      1089.1031
80.7094        -208823.8452   4021786.0851         0.0000
0.0000         0.0000        3961599.8541         0.0000
3961599.8541   3961599.8541         0.0000        1373635.0459
1388330.3068    672033.8185   1373635.0459   1388330.3068
..................................................................

LINE MINIMIZER BRACKET: DX 1.62748e-48 1.80832e-43 DU -2.26438e-05
8.74043e-06 DUDX 521930 521930 521930
ENERGY:     608    121296.7924     15556.9336      1102.0259
130.0208        -214468.6419     18560.8579         0.0000
0.0000         0.0000         -57822.0113         0.0000
-57822.0113    -57822.0113         0.0000         -14967.9037
-1012.7549    672033.8185    -14967.9037     -1012.7549

LINE MINIMIZER BRACKET: DX 1.62748e-49 1.80832e-43 DU -1.45298e-05
8.74043e-06 DUDX 521930 521930 521930
LINE MINIMIZER REDUCING GRADIENT FROM 4.44643e+08 TO 444643
FATAL ERROR: cuda_check_remote_progress polled 1000000 times over
101.723663 s on step 609

Gradient:

MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM
LINE MINIMIZER REDUCING GRADIENT FROM 9.95266e+08 TO 995266
............................
LINE MINIMIZER REDUCING GRADIENT FROM 4.44643e+08 TO 444643

The structure, at the end of the crashed minimization, does not show
any major distortion. From the above files my impression is of a wrong
setting of IMPR. I would be very grateful for confirming my feeling ,
or suggesting otherwise.

francesco pietra

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