\(\renewcommand{\AA}{\text{Å}}\)

atom command

Syntax

compute ID group-ID sph/t/atom

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

Examples

compute 1 all sph/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 an SPH particles, i.e. 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 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 SPH package. It is only enabled if LAMMPS was built with that package. See the Build package page for more info.

Default

none