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compute ackland/atom command

Syntax:

compute ID group-ID ackland/atom keyword/value 

Examples:

compute 1 all ackland/atom
compute 1 all ackland/atom legacy yes 

Description:

Defines a computation that calculates the local lattice structure according to the formulation given in (Ackland). Historically, LAMMPS had two, slightly different implementations of the algorithm from the paper. With the legacy keyword, it is possible to switch between the pre-2015 (legacy yes) and post-2015 implemention (legacy no). The post-2015 variant is the default.

In contrast to the centro-symmetry parameter this method is stable against temperature boost, because it is based not on the distance between particles but the angles. Therefore statistical fluctuations are averaged out a little more. A comparison with the Common Neighbor Analysis metric is made in the paper.

The result is a number which is mapped to the following different lattice structures:

The neighbor list needed to compute this quantity is constructed each time the calculation is performed (i.e. each time a snapshot of atoms is dumped). Thus it can be inefficient to compute/dump this quantity too frequently or to have multiple compute/dump commands, each of which computes this quantity.-

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 Section 6.15 for an overview of LAMMPS output options.

Restrictions:

This compute is part of the USER-MISC package. It is only enabled if LAMMPS was built with that package. See the Making LAMMPS section for more info.

The per-atom vector values will be unitless since they are the integers defined above.

Related commands:

compute centro/atom

Default: The keyword legacy defaults to no.


(Ackland) Ackland, Jones, Phys Rev B, 73, 054104 (2006).