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lammps/doc/compute_epair_atom.txt
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
compute epair/atom command :h3
[Syntax:]
compute ID group-ID epair/atom :pre
ID, group-ID are documented in "compute"_compute.html command
epair/atom = style name of this compute command :ul
[Examples:]
compute 1 all epair/atom :pre
[Description:]
Define a computation that computes the per-atom pairwise energy for
each atom in a group.
The pairwise energy for each atom is computed by looping over its
neighbors and computing the energy associated with the defined
"pair_style"_pair_style.html command for each I,J pair (divided by 2).
Thus the sum of per-atom energy for all atoms should give the total
pairwise energy of the system.
If two atoms interact and only one of them is in the compute group,
the energy of the pairwise interaction is included in the per-atom
energy of the atom in the group.
For force fields that include a contribution to the pairwise energy
that is computed as part of dihedral terms (i.e. 1-4 interactions),
this contribution is NOT included in the per-atom pairwise energy.
Computation of per-atom pairwise energy requires a loop thru the
neighbor list and inter-processor communication, so it can be
inefficient to compute/dump this quantity too frequently or to have
multiple compute/dump commands, each of a {epair/atom} style.
[Restrictions:]
Some pair potentials do not allow the calculation of per-atom energy
via this command. An error will be generated if this is the case.
[Related commands:] none
[Default:] none
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