forked from lijiext/lammps
80 lines
2.4 KiB
Plaintext
80 lines
2.4 KiB
Plaintext
.. index:: compute improper/local
|
|
|
|
compute improper/local command
|
|
==============================
|
|
|
|
Syntax
|
|
""""""
|
|
|
|
.. parsed-literal::
|
|
|
|
compute ID group-ID improper/local input1 input2 ...
|
|
|
|
* ID, group-ID are documented in :doc:`compute <compute>` command
|
|
* improper/local = style name of this compute command
|
|
* one or more keywords may be appended
|
|
* keyword = *chi*
|
|
.. parsed-literal::
|
|
|
|
*chi* = tabulate improper angles
|
|
|
|
|
|
|
|
Examples
|
|
""""""""
|
|
|
|
.. parsed-literal::
|
|
|
|
compute 1 all improper/local chi
|
|
|
|
Description
|
|
"""""""""""
|
|
|
|
Define a computation that calculates properties of individual improper
|
|
interactions. The number of datums generated, aggregated across all
|
|
processors, equals the number of impropers in the system, modified by
|
|
the group parameter as explained below.
|
|
|
|
The local data stored by this command is generated by looping over all
|
|
the atoms owned on a processor and their impropers. An improper will
|
|
only be included if all 4 atoms in the improper are in the specified
|
|
compute group.
|
|
|
|
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, improper output from the :doc:`compute property/local <compute_property_local>` command can be combined
|
|
with data from this command and output by the :doc:`dump local <dump>`
|
|
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 impropers. 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 :ref:`this section <howto_15>` for an overview of LAMMPS output
|
|
options.
|
|
|
|
The output for *chi* will be in degrees.
|
|
|
|
Restrictions
|
|
""""""""""""
|
|
none
|
|
|
|
Related commands
|
|
""""""""""""""""
|
|
|
|
:doc:`dump local <dump>`, :doc:`compute property/local <compute_property_local>`
|
|
|
|
**Default:** none
|
|
|
|
|
|
.. _lws: http://lammps.sandia.gov
|
|
.. _ld: Manual.html
|
|
.. _lc: Section_commands.html#comm
|