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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
compute ackland/atom command :h3
[Syntax:]
compute ID group-ID ackland/atom :pre
ID, group-ID are documented in "compute"_compute.html command
ackland/atom = style name of this compute command :ul
[Examples:]
compute 1 all ackland/atom :pre
[Description:]
Defines a computation that calculates the local lattice structure
according to "(Ackland)"_#Ackland.
In contrast to the "centro-symmetry
parameter"_compute_centro_atom.html this method is stable against
temperature boost, because it is based not on the distance between
particles but the angles. Therefore statistical fluctuations are
averaged out a little more. A comparison with the Common Neighbor
Analysis metric is made in the paper..
The result is a number which is mapped to the following different
lattice structures:
1 = UNKNOWN
2 = BCC
3 = FCC
4 = HCP
5 = ICO :ul
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
which computes this quantity.-
[Restrictions:] none
[Related commands:]
"compute centro/atom"_compute_centro_atom.html
[Default:] none
:line
:link(Ackland)
[(Ackland)] Ackland, Jones, Phys Rev B, 73, 054104 (2006).