Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F93267198
compute_basal_atom.html
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Wed, Nov 27, 11:48
Size
2 KB
Mime Type
text/html
Expires
Fri, Nov 29, 11:48 (2 d)
Engine
blob
Format
Raw Data
Handle
22575075
Attached To
rLAMMPS lammps
compute_basal_atom.html
View Options
<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 basal/atom command
</H3>
<P><B>
Syntax:
</B>
</P>
<PRE>
compute ID group-ID basal/atom
</PRE>
<UL><LI>
ID, group-ID are documented in
<A
HREF =
"compute.html"
>
compute
</A>
command
<LI>
basal/atom = style name of this compute command
</UL>
<P><B>
Examples:
</B>
</P>
<PRE>
compute 1 all basal/atom
</PRE>
<P><B>
Description:
</B>
</P>
<P>
Defines a computation that calculates the hexagonal close-packed "c"
lattice vector for each atom in the group. It does this by
calculating the normal unit vector to the basal plane for each atom.
The results enable efficient identification and characterization of
twins and grains in hexagonal close-packed structures.
</P>
<P>
The output of the compute is thus the 3 components of a unit vector
associdate with each atom. The components are set to 0.0 for
atoms not in the group.
</P>
<P>
Details of the calculation are given in
<A
HREF =
"#Barrett"
>
(Barrett)
</A>
.
</P>
<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>
An example input script that uses this compute is provided
in examples/USER/misc/basal.
</P>
<P><B>
Output info:
</B>
</P>
<P>
This compute calculates a per-atom array with 3 columns, which can be
accessed by indices 1-3 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>
The per-atom vector values are unitless since the 3 columns represent
components of a unit vector.
</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 output of this compute will be meaningless unless the atoms are on
(or near) hcp lattice sites, since the calculation assumes a
well-defined basal plane.
</P>
<P><B>
Related commands:
</B>
</P>
<P><A
HREF =
"compute_centro_atom.html"
>
compute centro/atom
</A>
,
<A
HREF =
"compute_ackland_atom.html"
>
compute
ackland/atom
</A>
</P>
<P><B>
Default:
</B>
none
</P>
<HR>
<A
NAME =
"Barrett"
></A>
<P><B>
(Barrett)
</B>
Barrett, Tschopp, El Kadiri, Scripta Mat. 66, p.666 (2012).
</P>
</HTML>
Event Timeline
Log In to Comment