[lammps-users] (no subject)


I simulation ice-crystal. When system reaches to stable condition (atoms oscillation and potential energy become converge), the pressure don’t become


Can you help me?


log.lammps (78.9 KB)

What do you mean by saying that the pressure doesn't converge?
Do you mean that the average pressure is not the value that you
expected, that it's not a constant value, or that mean value

The pressure during MD usually will oscillate even under
equilibrium conditions, but the mean value shouldn't drift.
Depending on what potential you're using, the average pressure
value may or may not be the experimental value.

Joanne Budzien

Simulations of crystals will sometimes suffer from a slow decaying oscillation in P (larger in amplitude than the normal oscillations to which Joanne alludes below); to help with this, LAMMPS has a “drag” option for the barostat (see fix npt for more information on using the drag option).