From: surendra negi (negi009_at_yahoo.com)
Date: Sat Jan 21 2006 - 12:23:01 CST
Hi all
during my NPT simulation, I am getting followng error
message
WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP
1057000
WRITING COORDINATES TO DCD FILE AT STEP 1057000
WRITING COORDINATES TO RESTART FILE AT STEP 1057000
FINISHED WRITING RESTART COORDINATES
WRITING VELOCITIES TO RESTART FILE AT STEP 1057000
FINISHED WRITING RESTART VELOCITIES
PRESSURE: 1058000 -16962.5 -30.0279 -2.54154 -30.0279
-16763.3 -37.908 -2.54154 -37.908 -17312.2
GPRESSURE: 1058000 224.381 107.672 54.8544 86.4416
388.123 138.304 -65.9177 -45.1632 79.508
PRESSAVG: 1058000 11.4924 14.5574 16.0296 14.5574
-20.4172 18.8992 16.0296 18.8992 18.6947
GPRESSAVG: 1058000 12.1517 14.505 15.5661 14.2355
-20.2581 18.5652 15.4704 18.4933 18.7211
TIMING: 1058000 CPU: 51836.2, 0.10411/step Wall:
62454.7, 0.12298/step, 51.1391 hours remaining, 61363
kB of memory in use.
ENERGY: 1058000 1546.5106 4436.9074
2466.1088 264.4574 -206359.2041
15415.6654 0.0000 0.0000
37995.9124 -144233.
6421 308.3664 -143915.3105 -143904.6431
310.5352 -17012.6840 230.6704
636516.6028 3.2566 3.5382
WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP
1058000
WRITING COORDINATES TO DCD FILE AT STEP 1058000
WRITING COORDINATES TO RESTART FILE AT STEP 1058000
FINISHED WRITING RESTART COORDINATES
WRITING VELOCITIES TO RESTART FILE AT STEP 1058000
FINISHED WRITING RESTART VELOCITIES
FATAL ERROR: Periodic cell has become too small for
original patch grid!
Possible solutions are to restart from a recent
checkpoint,
increase margin, or disable useFlexibleCell for liquid
simulation.
I am already using margin of 4. Do I need to increase
it again. I don't know yet. Is there any disadvantage
of increasing margin beyond 4? if yes please let me
know.
thanks in advance
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