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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