[lammps-users] potential energy per atom

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1

Dear LAMMPS users and developlers,

I recently want to calculate the total energy of every atom in the simulation domain, however, I looked through “compute pe/atom” and found that coulomb energy is not included, is there some way to overcome this and get the total energy per atom in LAMMPS? Also, is it the same case with force per atom? Thanks!

2

Short-range Coulombic energy per-atom is included. Not long-range.
Not clear how to even compute per-atom long-range energy.

Steve