compute cluster/atom command

Syntax

compute ID group-ID cluster/atom cutoff
  • ID, group-ID are documented in compute command
  • cluster/atom = style name of this compute command
  • cutoff = distance within which to label atoms as part of same cluster (distance units)

Examples

compute 1 all cluster/atom 1.0

Description

Define a computation that assigns each atom a cluster ID.

A cluster is defined as a set of atoms, each of which is within the cutoff distance from one or more other atoms in the cluster. If an atom has no neighbors within the cutoff distance, then it is a 1-atom cluster. The ID of every atom in the cluster will be the smallest atom ID of any atom in the cluster.

Only atoms in the compute group are clustered and assigned cluster IDs. Atoms not in the compute group are assigned a cluster ID = 0.

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 a cluster/atom style.

Note

If you have a bonded system, then the settings of special_bonds command can remove pairwise interactions between atoms in the same bond, angle, or dihedral. This is the default setting for the special_bonds command, and means those pairwise interactions do not appear in the neighbor list. Because this fix uses the neighbor list, it also means those pairs will not be included when computing the clusters. This does not apply when using long-range coulomb (coul/long, coul/msm, coul/wolf or similar. One way to get around this would be to set special_bond scaling factors to very tiny numbers that are not exactly zero (e.g. 1.0e-50). Another workaround is to write a dump file, and use the rerun command to compute the clusters for snapshots in the dump file. The rerun script can use a special_bonds command that includes all pairs in the neighbor list.

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.

The per-atom vector values will be an ID > 0, as explained above.

Restrictions

none