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compute ke/particle
compute ke/particle/kk
compute ID ke/particle - ID is documented in
command-compute - ke/particle = style name of this compute command
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-dump> 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 howto-output for an overview of SPARTA output options.
The per-particle vector values will be in energy units<command-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<accelerate> 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 start-optional-packages 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<start-command-line-options> when you invoke SPARTA, or you can use the command-suffix in your input script.
See the accelerate section of the manual for more instructions on how to use the accelerated styles effectively.
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dump particle<command-dump>
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