fix nve/spin command

Syntax

fix ID group-ID nve/spin keyword values

  • ID, group-ID are documented in fix command

  • nve/spin = style name of this fix command

  • keyword = lattice

    lattice value = no or yes

Examples

fix 3 all nve/spin lattice yes
fix 1 all nve/spin lattice no

Description

Perform a symplectic integration for the spin or spin-lattice system.

The lattice keyword defines if the spins are integrated on a lattice of fixed atoms (lattice = no), or if atoms are moving (lattice = yes).

By default (lattice = yes), a spin-lattice integration is performed.

The nve/spin fix applies a Suzuki-Trotter decomposition to the equations of motion of the spin lattice system, following the scheme:

_images/fix_integration_spin_stdecomposition.jpg

according to the implementation reported in (Omelyan).

A sectoring method enables this scheme for parallel calculations. The implementation of this sectoring algorithm is reported in (Tranchida).

Restrictions

This fix style can only be used if LAMMPS was built with the SPIN package. See the Build package doc page for more info.

To use the spin algorithm, it is necessary to define a map with the atom_modify command. Typically, by adding the command:

atom_modify map array

before you create the simulation box. Note that the keyword “hash” instead of “array” is also valid.