Homec4science
Diffusion lammps (master) Browse

lammps/doc/src/compute_angle_local.txt
d3a45f6d5057master

Last Change
Raw File

compute_angle_local.txt
View Options

"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 angle/local command :h3
[Syntax:]
compute ID group-ID angle/local value1 value2 ... :pre
ID, group-ID are documented in "compute"_compute.html command :ulb,l
angle/local = style name of this compute command :l
one or more values may be appended :l
value = {theta} or {eng} :l
{theta} = tabulate angles
{eng} = tabulate angle energies :pre
:ule
[Examples:]
compute 1 all angle/local theta
compute 1 all angle/local eng theta :pre
[Description:]
Define a computation that calculates properties of individual angle
interactions. The number of datums generated, aggregated across all
processors, equals the number of angles in the system, modified by the
group parameter as explained below.
The value {theta} is the angle for the 3 atoms in the interaction.
The value {eng} is the interaction energy for the angle.
The local data stored by this command is generated by looping over all
the atoms owned on a processor and their angles. An angle will only
be included if all 3 atoms in the angle are in the specified compute
group. Any angles that have been broken (see the
"angle_style"_angle_style.html command) by setting their angle type to
0 are not included. Angles that have been turned off (see the "fix
shake"_fix_shake.html or "delete_bonds"_delete_bonds.html commands) by
setting their angle type negative are written into the file, but their
energy will be 0.0.
Note that as atoms migrate from processor to processor, there will be
no consistent ordering of the entries within the local vector or array
from one timestep to the next. The only consistency that is
guaranteed is that the ordering on a particular timestep will be the
same for local vectors or arrays generated by other compute commands.
For example, angle output from the "compute
property/local"_compute_property_local.html command can be combined
with data from this command and output by the "dump local"_dump.html
command in a consistent way.
Here is an example of how to do this:
compute 1 all property/local atype aatom1 aatom2 aatom3
compute 2 all angle/local theta eng
dump 1 all local 1000 tmp.dump index c_1\[1\] c_1\[2\] c_1\[3\] c_1\[4\] c_2\[1\] c_2\[2\] :pre
[Output info:]
This compute calculates a local vector or local array depending on the
number of keywords. The length of the vector or number of rows in the
array is the number of angles. If a single keyword is specified, a
local vector is produced. If two or more keywords are specified, a
local array is produced where the number of columns = the number of
keywords. The vector or array can be accessed by any command that
uses local values from a compute as input. See "this
section"_Section_howto.html#howto_15 for an overview of LAMMPS output
options.
The output for {theta} will be in degrees. The output for {eng} will
be in energy "units"_units.html.
[Restrictions:] none
[Related commands:]
"dump local"_dump.html, "compute
property/local"_compute_property_local.html
[Default:] none
c4science · Help