[lammps-users] Partial freezing of the simulation box

In your log file, the potential energy drops but the
temperature stays high. Why do you say the
system is freezing? Why not just that the system
moves into a lower energy conformation, which
could be fine?


I tried to say "most of the atoms' motions stop/freeze", not the system. I
thought of the lower energy configuration but since the material is
styrene-butadiene random copolymer (Tg is around -50 degrees celcius) and the
simulation temperature is 80 degrees celcius, I cannot explain why the motion
would slow down suddenly.


Quoting Steve Plimpton <[email protected]>:

If part of the atoms are freezing and none of the others are flying
around at high velocity, then I don't know what would cause this.

A global thermostat could casue the behavior I described since
the overall T would still be the target value.