Structure movement?

LAMMPS LAMMPS Beginners
1

Hello all,

I’m running the nemd simulation for the crystalline structure

The unit has triclinic shape and all 3 dimension show periodic boundary condition.

My question is this:
When running the equilibrium process with the NPT ensemble, I’ve found that the super cell is vibrating(?) (moving)
Is it normal that the structure to move during the equilibrium process?

2

Equilibration != minimization. Check your text book on statistical thermodynamics.

3

yeah i don’t know i’ve heard that if the box moves it’s not 0K

(In all seriousness, your description is too vague for us to really help. You should have some sense of what you expect to see before you run a simulation. Otherwise how will you know if your simulation is valid?)