From: ipsita basu (ibasu788_at_gmail.com)
Date: Thu Jan 21 2010 - 00:13:46 CST
Dear all,
I want to run simulation of a previously equilibrated bilayer.
That's why the minimization and heating process are not done. Only the
simulation part is on. I use langevin dynamics. What should I done to solve
this? The error part is given below:
Info: Finished startup with 33976 kB of memory in use.
TCL: Running for 250000 steps
ERROR: Atom 17153 velocity is nan nan nan (limit is 10000)
ERROR: Atom 17154 velocity is nan nan nan (limit is 10000)
ERROR: Atom 17155 velocity is nan nan nan (limit is 10000)
ERROR: Atom 17156 velocity is nan nan nan (limit is 10000)
ERROR: Atom 17157 velocity is nan nan nan (limit is 10000)
...............................................
ERROR: Atom 27330 velocity is nan nan nan (limit is 10000)
ERROR: Atom 27331 velocity is nan nan nan (limit is 10000)
ERROR: Atom 27332 velocity is nan nan nan (limit is 10000)
ERROR: Atom 27333 velocity is nan nan nan (limit is 10000)
ERROR: Atom 27334 velocity is nan nan nan (limit is 10000)
ERROR: Atoms moving too fast; simulation has become unstable.
PRESSURE: 0 nan nan nan nan nan nan nan nan nan
GPRESSURE: 0 nan nan nan nan nan nan nan nan nan
ETITLE: TS BOND ANGLE DIHED
IMPRP ELECT VDW BOUNDARY MISC
KINETIC TOTAL TEMP TOTAL2 TOTAL3
TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG
GPRESSAVG
ENERGY: 0 99999999.9999 -99999999.9999 4744.4177
65.6279 -177335.6597 -6090.9848 0.0000
0.0000 nan nan nan 99999999.9999
-99999999.9999 nan nan nan 259701.4139
99999999.9999 99999999.9999
OPENING EXTENDED SYSTEM TRAJECTORY FILE
ERROR: Exiting prematurely.
==========================================
WallClock: 446.243591 CPUTime: 446.155182 Memory: 83792 kB
Program finished.
Please help.
-- Ipsita Basu Research Fellow c/o : Dr. Chaitali Mukhopadhyay Rajabazar Science College 92 APC Road Kolkata - 700009
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