Homec4science
Diffusion lammps (lammm-devel) Browse

lammps/doc/compute_pair_local.txt
a8a96c6db963lammm-devel

Last Change
Raw File

compute_pair_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 pair/local command :h3
[Syntax:]
compute ID group-ID pair/local input1 input2 ... :pre
ID, group-ID are documented in "compute"_compute.html command :ulb,l
pair/local = style name of this compute command :l
zero or more keywords may be appended :l
keyword = {dist} or {eng} or {force} :l
{dist} = tabulate pairwise distances
{eng} = tablutate pairwise energies
{eng} = tablutate pairwise forces :pre
:ule
[Examples:]
compute 1 all pair/local eng
compute 1 all pair/local dist eng force :pre
[Description:]
Define a computation that calculates properties of individual pairwise
interactions. The number of datums generated, aggregated across all
processors, equals the number of pairwise interactions in the system.
The local data stored by this command is generated by looping over the
pairwise neighbor list. Info about an individual pairwise interaction
will only be included if both atoms in the pair are in the specified
compute group, and if the current pairwise distance is less than the
force cutoff distance for that interaction, as defined by the
"pair_style"_pair_style.html and "pair_coeff"_pair_coeff.html
commands.
The output {dist} will be in distance "units"_units.html. The output
{eng} will be in energy "units"_units.html. The output {force} will
be in force "units"_units.html.
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, pair 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.
[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 pairs. 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#4_15 for an overview of LAMMPS output
options.
[Restrictions:] none
[Related commands:]
"dump local"_dump.html, "compute
property/local"_compute_property_local.html
[Default:] none
c4science · Help