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 1/2 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 doc page for an overview of LAMMPS output options.

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

Restrictions

none