[lammps-users] Fix ave/spatial

Hi all:

I am studying a grain boundary in the ZrO2-Y2O3 system. In order to make atoms move, I am applying a force to some of them. As a result of that, the whole system is moving, as the grain boundary does in particular. I have viewed this by VMD from the trajectory file.

However, I wonder if the ave/spatial fix takes into account the movement of the center of mass of the system. In other words, when I perform the fix ave/spatial and divide the simulation box into several bins, are these related to the initial box or they change with time?

Any help is welcome…



From the fix ave/spatial doc page:

Every Nfreq steps, when averaging is being performed and the per-atom
property is calculated for the first time, the number of bins and the
bin sizes and boundaries are computed. Thus if the simulation box
changes size during a simulation, the number of bins and their
boundaries may also change.


2011/2/21 Juan J. Meléndez <[email protected]>: