compute meso/e/atom command

Syntax

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

Examples

compute 1 all meso/e/atom

Description

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

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

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 energy 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.