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compute ke/particle command

Syntax:

compute ID ke/particle 

Examples:

compute 1 ke/particle 

Description:

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

The results of this compute can be used by different commands in different ways. The values for a single timestep can be output by the dump particle command.

The kinetic energy is

Vsq = Vx*Vx + Vy*Vy + Vz*Vz
KE = 1/2 m Vsq 

where m is the mass and (Vx,Vy,Vz) are the velocity components of the particle.

Output info:

This compute calculates a per-particle vector, which can be accessed by any command that uses per-particle values from a compute as input.

The vector can be accessed by any command that uses per-particle values from a compute as input. See Section 4.4 for an overview of SPARTA output options.

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

Restrictions: none

Related commands:

dump particle

Default: none