Hello:
I would like to know how to make LAMMPS dump out the potential energy of a system of atoms at each timestep, but using a second interatomic potential (besides the one I am using to determine the motion of the atoms).
In particular, I am using a custom pair_style that produces only forces, so using “compute 1 all pe” gives me zero.
Thanks for any help!
This is needed when doing Hamiltonian switching. I have a
pair/hybrid/weighted pair style in which you can specify multiple pair
styles similar to pair/hybrid/overlay, but with tunable weight factors
determining their contribution to the dynamics. Potentials with a
weight of 0 do not contribute, but are still evaluated and their
potential energy contribution is available. I can post the files if
there is interest.
The compute pair command can access components of the total pot eng
within pair hybrid sub-styles.
Steve