\(\renewcommand{\AA}{\text{Å}}\)

compute ke/atom command

Syntax

compute ID group-ID ke/atom

ID, group-ID are documented in compute command
ke/atom = style name of this compute command

Examples

compute 1 all ke/atom

Description

Define a computation that calculates the per-atom translational kinetic energy for each atom in a group.

The kinetic energy is simply \(\frac12 m v^2\), where \(m\) is the mass and \(v\) is the velocity of each atom.

The value of the kinetic energy will be 0.0 for atoms not in the specified compute group.

Output info

This compute calculates a per-atom vector, which can be accessed by any command that uses per-atom values from a compute as input. See the Howto output page for an overview of LAMMPS output options.

The per-atom vector values will be in energy units.

Restrictions

none

Default