(ab2a54ab) · Commits · 郑智淋 / lammps

doc/compute_ackland_atom.html

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		<HTML>
		<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
		</CENTER>






		<HR>

		<H3>compute ackland/atom command
		</H3>
		<P><B>Syntax:</B>
		</P>
		<PRE>compute ID group-ID ackland/atom
		</PRE>
		<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
		<LI>ackland/atom = style name of this compute command
		</UL>
		<P><B>Examples:</B>
		</P>
		<PRE>compute 1 all ackland/atom
		</PRE>
		<P><B>Description:</B>
		</P>
		<P>Defines a computation that calculates the local lattice structure
		according to <A HREF = "#Ackland">(Ackland)</A>.
		</P>
		<P>In contrast to the <A HREF = "compute_centro_atom.html">centro-symmetry
		parameter</A> 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..
		</P>
		<P>The result is a number which is mapped to the following different
		lattice structures:
		</P>
		<UL><LI>1 = UNKNOWN
		<LI>2 = BCC
		<LI>3 = FCC
		<LI>4 = HCP
		<LI>5 = ICO
		</UL>
		<P>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.-
		</P>
		<P><B>Restrictions:</B> none
		</P>
		<P><B>Related commands:</B>
		</P>
		<P><A HREF = "compute_centro_atom.html">compute centro/atom</A>
		</P>
		<P><B>Default:</B> none
		</P>
		<HR>

		<A NAME = "Ackland"></A>

		<P><B>(Ackland)</B> Ackland, Jones, Phys Rev B, 73, 054104 (2006).
		</P>
		</HTML>

doc/compute_ackland_atom.txt

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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).

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