compute displace/atom command — LAMMPS 15 May 2015 version documentation

# compute displace/atom command

## Syntax

    compute ID group-ID displace/atom

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

## Examples

    compute 1 all displace/atom

## Description

Define a computation that calculates the current displacement of each atom in the group from its original coordinates, including all effects due to atoms passing thru periodic boundaries.

A vector of four quantites per atom is calculated by this compute. The first 3 elements of the vector are the dx,dy,dz displacements. The 4th component is the total displacement, i.e. sqrt(dx*dx + dy*dy + dz*dz).

The displacement of an atom is from its original position at the time the compute command was issued. The value of the displacement will be 0.0 for atoms not in the specified compute group.

Warning

Initial coordinates are stored in “unwrapped” form, by using the image flags associated with each atom. See the dump custom command for a discussion of “unwrapped” coordinates. See the Atoms section of the read_data command for a discussion of image flags and how they are set for each atom. You can reset the image flags (e.g. to 0) before invoking this compute by using the set image command.

Warning

If you want the quantities calculated by this compute to be continuous when running from a restart file, then you should use the same ID for this compute, as in the original run. This is so that the fix this compute creates to store per-atom quantities will also have the same ID, and thus be initialized correctly with time=0 atom coordinates from the restart file.

Output info:

This compute calculates a per-atom array with 4 columns, which can be accessed by indices 1-4 by any command that uses per-atom values from a compute as input. See Section_howto 15 for an overview of LAMMPS output options.

The per-atom array values will be in distance units.

## Restrictions

> none

## Related commands

compute msd, dump custom, fix store/state

Default: none