compute_epair_atom.txt
b704a82dafc5lammps-icms

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. This can be output via the "dump
			custom"_dump.html command.

			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 IJ pair (divided by 2).
			Thus the sum of per-atom energy for all atoms should give the total
			pairwise energy of the system.

			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:] none

			[Related commands:] none

			[Default:] none