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.
Styles with a kk suffix are functionally the same as the corresponding style without the suffix. They have been optimized to run faster, depending on your available hardware, as discussed in the Accelerating SPARTA section of the manual. The accelerated styles take the same arguments and should produce the same results, except for different random number, round-off and precision issues.
These accelerated styles are part of the KOKKOS package. They are only enabled if SPARTA was built with that package. See the Making SPARTA section for more info.
You can specify the accelerated styles explicitly in your input script by including their suffix, or you can use the -suffix command-line switch when you invoke SPARTA, or you can use the suffix command in your input script.
See the Accelerating SPARTA section of the manual for more instructions on how to use the accelerated styles effectively.