\(\renewcommand{\AA}{\text{Å}}\)

compute efield/atom command

Syntax

compute ID group-ID efield/atom keyword val

  • ID, group-ID are documented in compute command

  • efield/atom = style name of this compute command

  • zero or more keyword/value pairs may be appended

  • keyword = pair or kspace

    pair args = yes or no
kspace args = yes or no

Examples

compute 1 all efield/atom
compute 1 all efield/atom pair yes kspace no

Used in input scripts:

examples/PACKAGES/dielectric/in.confined
examples/PACKAGES/dielectric/in.nopbc

Description

Define a computation that calculates the electric field at each atom in a group. The compute should only enabled with pair and kspace styles that are provided by the DIELECTRIC package because only these styles compute the per-atom electric field at every time step.

The electric field is a 3-component vector. The value of the electric field components will be 0.0 for atoms not in the specified compute group.

The keyword/value option pairs are used in the following ways.

For the pair and kspace keywords, the real-space and reciprocal-space contributions to the electric field can be turned off and on.

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 will be in electric field units.

Restrictions

This compute is part of the DIELECTRIC package. It is only enabled if LAMMPS was built with that package.

Default

The option defaults are pair = yes and kspace = yes.