Homec4science
Diffusion lammps (master) Browse

lammps/doc/src/compute_property_local.txt
3b8ecd5c0634master

Last Change
Raw File

compute_property_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 property/local command :h3
[Syntax:]
compute ID group-ID property/local attribute1 attribute2 ... keyword args ... :pre
ID, group-ID are documented in "compute"_compute.html command :ulb,l
property/local = style name of this compute command :l
one or more attributes may be appended :l
possible attributes = natom1 natom2 ntype1 ntype2
patom1 patom2 ptype1 ptype2
batom1 batom2 btype
aatom1 aatom2 aatom3 atype
datom1 datom2 datom3 dtype
iatom1 iatom2 iatom3 itype :pre
natom1, natom2 = IDs of 2 atoms in each pair (within neighbor cutoff)
ntype1, ntype2 = type of 2 atoms in each pair (within neighbor cutoff)
patom1, patom2 = IDs of 2 atoms in each pair (within force cutoff)
ptype1, ptype2 = type of 2 atoms in each pair (within force cutoff)
batom1, batom2 = IDs of 2 atoms in each bond
btype = bond type of each bond
aatom1, aatom2, aatom3 = IDs of 3 atoms in each angle
atype = angle type of each angle
datom1, datom2, datom3, datom4 = IDs of 4 atoms in each dihedral
dtype = dihedral type of each dihedral
iatom1, iatom2, iatom3, iatom4 = IDs of 4 atoms in each improper
itype = improper type of each improper :pre
zero or more keyword/arg pairs may be appended :l
keyword = {cutoff} :l
{cutoff} arg = {type} or {radius} :pre
:ule
[Examples:]
compute 1 all property/local btype batom1 batom2
compute 1 all property/local atype aatom2 :pre
[Description:]
Define a computation that stores the specified attributes as local
data so it can be accessed by other "output
commands"_Section_howto.html#howto_15. If the input attributes refer
to bond information, then the number of datums generated, aggregated
across all processors, equals the number of bonds in the system.
Ditto for pairs, angles, etc.
If multiple attributes are specified then they must all generate the
same amount of information, so that the resulting local array has the
same number of rows for each column. This means that only bond
attributes can be specified together, or angle attributes, etc. Bond
and angle attributes can not be mixed in the same compute
property/local command.
If the inputs are pair attributes, the local data 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. For {natom1} and {natom2}, all
atom pairs in the neighbor list are considered (out to the neighbor
cutoff = force cutoff + "neighbor skin"_neighbor.html). For {patom1}
and {patom2}, the distance between the atoms must be less than the
force cutoff distance for that pair to be included, as defined by the
"pair_style"_pair_style.html and "pair_coeff"_pair_coeff.html
commands.
The optional {cutoff} keyword determines how the force cutoff distance
for an interaction is determined for the {patom1} and {patom2}
attributes. For the default setting of {type}, the pairwise cutoff
defined by the "pair_style"_pair_style.html command for the types of
the two atoms is used. For the {radius} setting, the sum of the radii
of the two particles is used as a cutoff. For example, this is
appropriate for granular particles which only interact when they are
overlapping, as computed by "granular pair styles"_pair_gran.txt.
If the inputs are bond, angle, etc attributes, the local data is
generated by looping over all the atoms owned on a processor and
extracting bond, angle, etc info. For bonds, info about an individual
bond will only be included if both atoms in the bond are in the
specified compute group. Likewise for angles, dihedrals, etc.
For bonds and angles, a bonds/angles that have been broken by setting
their bond/angle type to 0 will not be included. Bonds/angles that
have been turned off (see the "fix shake"_fix_shake.html or
"delete_bonds"_delete_bonds.html commands) by setting their bond/angle
type negative are written into the file. This is consistent with the
"compute bond/local"_compute_bond_local.html and "compute
angle/local"_compute_angle_local.html commands
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, output from the "compute
bond/local"_compute_bond_local.html command can be combined with bond
atom indices from this command and output by the "dump
local"_dump.html command in a consistent way.
The {natom1} and {natom2}, or {patom1} and {patom2} attributes refer
to the atom IDs of the 2 atoms in each pairwise interaction computed
by the "pair_style"_pair_style.html command. The {ntype1} and
{ntype2}, or {ptype1} and {ptype2} attributes refer to the atom types
of the 2 atoms in each pairwise interaction.
NOTE: For pairs, if two atoms I,J are involved in 1-2, 1-3, 1-4
interactions within the molecular topology, their pairwise interaction
may be turned off, and thus they may not appear in the neighbor list,
and will not be part of the local data created by this command. More
specifically, this may be true of I,J pairs with a weighting factor of
0.0; pairs with a non-zero weighting factor are included. The
weighting factors for 1-2, 1-3, and 1-4 pairwise interactions are set
by the "special_bonds"_special_bonds.html command.
The {batom1} and {batom2} attributes refer to the atom IDs of the 2
atoms in each "bond"_bond_style.html. The {btype} attribute refers to
the type of the bond, from 1 to Nbtypes = # of bond types. The number
of bond types is defined in the data file read by the
"read_data"_read_data.html command.
The attributes that start with "a", "d", "i", refer to similar values
for "angles"_angle_style.html, "dihedrals"_dihedral_style.html, and
"impropers"_improper_style.html.
[Output info:]
This compute calculates a local vector or local array depending on the
number of input values. The length of the vector or number of rows in
the array is the number of bonds, angles, etc. If a single input is
specified, a local vector is produced. If two or more inputs are
specified, a local array is produced where the number of columns = the
number of inputs. 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 vector or array values will be integers that correspond to the
specified attribute.
[Restrictions:] none
[Related commands:]
"dump local"_dump.html, "compute reduce"_compute_reduce.html
[Default:]
The keyword default is cutoff = type.
c4science · Help