[lammps-users] dumping per-atom pairwise energy

LAMMPS LAMMPS Mailing List Mirror
1

Dear all,

I am trying to have LAMMPS dump the per-atom pairwise energy and it does not seem to be working. It returns 0 for all atoms.

I am using the following command:

dump 1 all custom 1000 test tag type eng

with the following result (excerpt from file named test):

ITEM: ATOMS
1 1 0
2 2 0
3 2 0
4 1 0
(…)

I also tried dumping stress tensor components and it works! I am using the Jun05 version of LAMMPS.

Has anybody seen something like that? Help will be deeply appreciated!

Thanks for your time,

Igor

2

Adding this line to bench/in.lj produces a dump file with non-zero per-atom energy:

dump 1 all custom 100 tmp.dump tag type eng

Are you sure your cutoff is long enough that the initial config has non-zero
pairwise energy?

Steve