Hi amber users,
My jobs of simulation stop with this message in out file:
| Local SIZE OF NONBOND LIST = 1100282
| TOTAL SIZE OF NONBOND LIST = 35026002
vlimit exceeded for step 0; vmax = 388.4665
vlimit exceeded for step 1; vmax = 399.4700
vlimit exceeded for step 2; vmax = 387.9217
vlimit exceeded for step 3; vmax = 352.8459
vlimit exceeded for step 4; vmax = 32817.3873
Coordinate resetting (SHAKE) cannot be accomplished,
deviation is too large
NITER, NIT, LL, I and J are : 0 3 302 606 607
Note: This is usually a symptom of some deeper
problem with the energetics of the system.
I could not undrestad what happen to my system.
Thank you very much for replying.
Homa
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Received on Wed Jun 16 2010 - 20:30:03 PDT
