\(\renewcommand{\AA}{\text{Å}}\)

compute dilatation/atom command

Syntax

compute ID group-ID dilatation/atom

  • ID, group-ID are documented in compute command

  • dilatation/atom = style name of this compute command

Examples

compute 1 all dilatation/atom

Description

Define a computation that calculates the per-atom dilatation for each atom in a group. This is a quantity relevant for Peridynamics models. See this document for an overview of LAMMPS commands for Peridynamics modeling.

For small deformation, dilatation of is the measure of the volumetric strain.

The dilatation \(\theta\) for each peridynamic particle \(i\) is calculated as a sum over its neighbors with unbroken bonds, where the contribution of the \(ij\) pair is a function of the change in bond length (versus the initial length in the reference state), the volume fraction of the particles and an influence function. See the Peridynamics Howto for a formal definition of dilatation.

This command can only be used with a subset of the Peridynamic pair styles: peri/lps, peri/ves, and peri/eps.

The dilatation value 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 are unitless numbers \((\theta \ge 0.0)\).

Restrictions

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

Default

none