Atoms moving too fast

From: Eric Perim (
Date: Tue Dec 06 2005 - 13:05:10 CST


    I posted a message about having problems with my simulation, and
followed the advice given by Lewyn of doing a longer simulation. I
just finished doing an 1000000 timestep (1ns) equilibration (constant
temperature and pressure) of my system, but still I get an error
message saying the atoms are moving too fast when I try to start
another simulation, this one to cool the system (using tcouple). The
end of the log file is as follows:
ENERGY: 980000 5007.0883 3041.1113 146.1419
14.6181 -59797.6788 6167.0269 9451988.1543
0.0000 13539.6654 9420106.1274 310.1190
9420679.0896 9420679.0896 310.1190 -3082206.2226
-3081720.6492 142397.7388 -3082206.2226 -3081720.6492

ERROR: Atom 6478 velocity is -401.956 -4511.72 16669.9 (limit is 10000)
ERROR: Atoms moving too fast; simulation has become unstable.
ERROR: Exiting prematurely.
WallClock: 16.802896 CPUTime: 10.117187 Memory: 7665 kB

     I'd like to know if anyone know how to solve this, since I can't
carry on my research without doing these simulations.
     By the way does anyone know where can I get a routine for
calculating the pair distribution of the system after simulation?

Thanks in advance,

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