"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c

:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Commands_all.html)

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compute spin command :h3

[Syntax:]

compute ID group-ID spin :pre

ID, group-ID are documented in "compute"_compute.html command
spin = style name of this compute command :ul

[Examples:]

compute out_mag all spin :pre

[Description:]

Define a computation that calculates magnetic quantities for a system
of atoms having spins.

This compute calculates 6 magnetic quantities.

The three first quantities are the x,y and z coordinates of the total
magnetization.

The fourth quantity is the norm of the total magnetization.

The fifth quantity is the magnetic energy.

The sixth one is referred to as the spin temperature, according
to the work of "(Nurdin)"_#Nurdin1.

The simplest way to output the results of the compute spin calculation
is to define some of the quantities as variables, and to use the thermo and
thermo_style commands, for example:

compute out_mag		all spin :pre

variable mag_z      	equal c_out_mag\[3\]
variable mag_norm	equal c_out_mag\[4\]
variable temp_mag      	equal c_out_mag\[6\] :pre

thermo          	10
thermo_style    	custom step v_mag_z v_mag_norm v_temp_mag :pre

This series of commands evaluates the total magnetization along z, the norm of
the total magnetization, and the magnetic temperature. Three variables are
assigned to those quantities. The thermo and thermo_style commands print them
every 10 timesteps.

[Output info:]

The array values are "intensive".  The array values will be in
metal units ("units"_units.html).

[Restrictions:]

The {spin} compute is part of the SPIN package.  This compute is only
enabled if LAMMPS was built with this package.  See the "Build
package"_Build_package.html doc page for more info.  The atom_style
has to be "spin" for this compute to be valid.

[Related commands:] none

[Default:] none

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:link(Nurdin1)
[(Nurdin)] Nurdin and Schotte Phys Rev E, 61(4), 3579 (2000)

