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compute etotal/atom command

Syntax:

compute ID group-ID etotal/atom compute-ID 

Examples:

compute 1 all etotal/atom atomEng 

Description:

Define a computation that computes the total energy (kinetic + pairwise) for each atom in a group. This can be output via the dump custom command.

IMPORTANT NOTE: The per-atom total energy does NOT include contributions due to bonds, angles, dihedrals, impropers that the atom is part of, or a long-range Coulombic contribution. The bond contribution can be computed separately via the compute ebond/atom command. Currently, there is no way in LAMMPS to calculate per-atom energy from angles, dihedrals, improper, or long-range interactions.

The kinetic energy for each atom is computed the same way as in the compute ke/atom command, namely as 1/2 m v^2.

The pairwise energy for each atom is computed the same way as in the compute epair/atom command. In fact, the last argument to this command is the ID of the epair/atom compute that performs this calculation.

Restrictions:

Some pair potentials do not allow the calculation of per-atom energy and via the auxiliary compute epair/atom compute that is an argument to this command.

Related commands:

compute epair/atom

Default: none