compute meso/t/atom command

Syntax

compute ID group-ID meso/t/atom
  • ID, group-ID are documented in compute command
  • meso/t/atom = style name of this compute command

Examples

compute 1 all meso/t/atom

Description

Define a computation that calculates the per-atom internal temperature for each atom in a group.

The internal temperature is the ratio of internal energy over the heat capacity associated with the internal degrees of freedom of a mesoscopic particles, e.g. a Smooth-Particle Hydrodynamics particle.

T_int = E_int / C_V, int

See this PDF guide to using SPH in LAMMPS.

The value of the internal energy will be 0.0 for atoms not in the specified compute group.

Output info:

This compute calculates a per-atom vector, which can be accessed by any command that uses per-atom values from a compute as input. See the Howto output doc page for an overview of LAMMPS output options.

The per-atom vector values will be in temperature units.

Restrictions

This compute is part of the USER-SPH package. It is only enabled if LAMMPS was built with that package. See the Build package doc page for more info.