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Finished edits on computes (whew!); builds with no errors or warnings

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Karl Hammond
2022-08-19 00:25:06 -05:00
parent d03f0a6716
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34
doc/src/compute_vcm_chunk.rst
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@ -6,7 +6,7 @@ compute vcm/chunk command
Syntax
""""""
.. parsed-literal::
.. code-block:: LAMMPS
compute ID group-ID vcm/chunk chunkID
@ -27,14 +27,15 @@ Description
Define a computation that calculates the center-of-mass velocity for
multiple chunks of atoms.
In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
to a single chunk (or no chunk). The ID for this command is specified
as chunkID. For example, a single chunk could be the atoms in a
molecule or atoms in a spatial bin. See the :doc:`compute chunk/atom <compute_chunk_atom>` and :doc:`Howto chunk <Howto_chunk>`
doc pages for details of how chunks can be defined and examples of how
they can be used to measure properties of a system.
In LAMMPS, chunks are collections of atoms defined by a
:doc:`compute chunk/atom <compute_chunk_atom>` command, which assigns each atom
to a single chunk (or no chunk). The ID for this command is specified as
chunkID. For example, a single chunk could be the atoms in a molecule or atoms
in a spatial bin. See the :doc:`compute chunk/atom <compute_chunk_atom>` and
:doc:`Howto chunk <Howto_chunk>` doc pages for details of how chunks can be
defined and examples of how they can be used to measure properties of a system.
This compute calculates the x,y,z components of the center-of-mass
This compute calculates the :math:`(x,y,z)` components of the center-of-mass
velocity for each chunk. This is done by summing mass\*velocity for
each atom in the chunk and dividing the sum by the total mass of the
chunk.
@ -60,19 +61,20 @@ command, for example:
Output info
"""""""""""
This compute calculates a global array where the number of rows = the
number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom <compute_chunk_atom>` command. The number of columns =
3 for the x,y,z center-of-mass velocity coordinates of each chunk.
These values can be accessed by any command that uses global array
values from a compute as input. See the :doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
options.
This compute calculates a global array where the number of rows is the
number of chunks *Nchunk* as calculated by the specified
:doc:`compute chunk/atom <compute_chunk_atom>` command. The number of
columns is 3 for the :math:`(x,y,z)` center-of-mass velocity coordinates of
each chunk. These values can be accessed by any command that uses global array
values from a compute as input. See the :doc:`Howto output <Howto_output>`
page for an overview of LAMMPS output options.
The array values are "intensive". The array values will be in
The array values are "intensive." The array values will be in
velocity :doc:`units <units>`.
Restrictions
""""""""""""
none
none
Related commands
""""""""""""""""