[lammps-users] About total energy

Dear all,

I am curious about the meaning of the total energy in the first step.

If a system has two groups. I set two distances between these two groups of atoms, and both distances are “much larger” than the cut off radius of the potential function, which means there is no interaction between these two groups of atoms.

I guessed the total energy should be the same in the first step(I used ‘run 0’ command"), but the result is not. Why?


What total energy? The energy LAMMPS prints with thermo output
is the total energy of the system, which will include interactions between
atoms in the same group.