compute_ebond_atom.txt
3fbce706382elammps-icms

compute_ebond_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 ebond/atom command :h3

			[Syntax:]

			compute ID group-ID ebond/atom :pre

			ID, group-ID are documented in "compute"_compute.html command
			ebond/atom = style name of this compute command :ul

			[Examples:]

			compute 1 all ebond/atom :pre

			[Description:]

			Define a computation that computes the per-atom bond energy for each
			atom in a group. This can be output via the "dump custom"_dump.html
			command.

			The bond energy for each atom is computed by looping over the atoms it
			is bonded to and computing the bond energy associated with the defined
			"bond_style"_bond_style.html command for each I-J bond (divided by 2).
			Thus the sum of per-atom bond energy for all atoms should give the
			total bond energy of the system.

			If two atoms are bonded and only one of them is in the compute group,
			the energy of the bond is included in the per-atom energy of the atom
			in the group.

			Computation of per-atom bond energy requires a loop thru the bond 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 {ebond/atom} style.

			[Restrictions:] none

			[Related commands:] none

			[Default:] none