compute ID ke/particle
compute 1 ke/particle
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.
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.