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rLAMMPS lammps
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 the formulation given in
<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>
0 = UNKNOWN
<LI>
1 = BCC
<LI>
2 = FCC
<LI>
3 = HCP
<LI>
4 = 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>
Output info:
</B>
</P>
<P>
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
<A
HREF =
"Section_howto.html#howto_15"
>
Section_howto 15
</A>
for an overview of
LAMMPS output options.
</P>
<P><B>
Restrictions:
</B>
</P>
<P>
This compute is part of the USER-MISC package. It is only enabled if
LAMMPS was built with that package. See the
<A
HREF =
"Section_start.html#start_3"
>
Making
LAMMPS
</A>
section for more info.
</P>
<P>
The per-atom vector values will be unitless since they are the
integers defined above.
</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>
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