compute ID temp
compute 1 temp compute myTemp temp
Define a computation that calculates the temperature of all particles.
The temperature is calculated by the formula KE = dim/2 N kB T, where KE = total kinetic energy of the particles (sum of 1/2 m v^2), dim = dimensionality of the simulation, N = number of particles, kB = Boltzmann constant, and T = temperature.
Note that this definition of temperature does not subtract out a net streaming velocity for particles, so it is not a thermal temperature when the particles have a non-zero streaming velocity. See the compute thermal/grid command for calculation of thermal temperatures on a per grid cell basis.
This compute calculates a global scalar (the temperature). This value can be used by any command that uses global scalar values from a compute as input. See Section 6.4 for an overview of SPARTA output options.
The scalar value will be in temperature 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.
Related commands: none