Has anyone used LAMMPS to do this or does anyone have any suggestions?

Hi Dear LAMMPS,

My name is Mingrui DONG(PhD Candidate of the University of Sydney).

Problem: I am trying to simulate the pair potential based on the pair forces and voronoi volume(homogenisation scheme).

There are two ways I am considering to do it:

Hi Dear LAMMPS,

My name is Mingrui DONG(PhD Candidate of the University of Sydney).

Problem: I am trying to simulate the pair potential based on the pair forces and voronoi volume(homogenisation scheme).

There are two ways I am considering to do it:

  1. I may invoke the Voronoi Volume into the pair style compute, but currently I am not sure whether the compute_voronoi execute before pair style compute or after, or does the run follow the sequence of input command? thus I do not know how to invoke it.

computes are executed, when their data is first “consumed” during a time step, i.e. in this case the compute_peratom() method is called.
to do this from inside a custom pair style, you would have to look up the pointer to the compute and then execute it at the beginning of the compute() method of your custom pair style.

  1. I may compute the pair force using compute_property_atom then invoke the voronoi volume just like how the compute_pressure invoke the compute_temp.

compute property/atom does not execute any computation, but rather provides access to newly allocated per-atom storage or previously computed properties.

So, has anyone used LAMMPS to do this or does anyone have any suggestion on it?

you didn’t say what kind of pair potential you plan to use and how the voronoi volume would be influencing it. thus it is difficult to give advice.

axel.