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