adding a reset_ids sort option
This commit is contained in:
@ -8,14 +8,22 @@ Syntax
|
||||
|
||||
.. code-block:: LAMMPS
|
||||
|
||||
reset_ids
|
||||
reset_ids keyword values ...
|
||||
|
||||
Examples
|
||||
* zero or more keyword/value pairs may be appended
|
||||
* keyword = *sort*
|
||||
|
||||
.. parsed-literal::
|
||||
|
||||
*sort* value = *yes* or *no*
|
||||
|
||||
Examples
|
||||
""""""""
|
||||
|
||||
.. code-block:: LAMMPS
|
||||
|
||||
reset_ids
|
||||
reset_ids sort yes
|
||||
|
||||
Description
|
||||
"""""""""""
|
||||
@ -33,11 +41,32 @@ e.g. due to atoms moving outside a simulation box with fixed
|
||||
boundaries (see the "boundary command"), or due to evaporation (see
|
||||
the "fix evaporate" command).
|
||||
|
||||
Note that the resetting of IDs is not really a compression, where gaps
|
||||
in atom IDs are removed by decrementing atom IDs that are larger.
|
||||
Instead the IDs for all atoms are erased, and new IDs are assigned so
|
||||
that the atoms owned by an individual processor have consecutive IDs,
|
||||
as the :doc:`create_atoms <create_atoms>` command explains.
|
||||
If the *sort* keyword is used with a setting of *yes*, then the
|
||||
assignment of new atom IDs will be the same no matter how many
|
||||
processors LAMMPS is running on. This is done by first doing a
|
||||
spatial sort of all the atoms into bins and sorting them within each
|
||||
bin. Because the set of bins is independent of the number of
|
||||
processors, this enables a consistent assignment of new IDs to each
|
||||
atom.
|
||||
|
||||
This can be useful to do after using the "create_atoms" command and/or
|
||||
"replicate" command. In general those commands do not guarantee
|
||||
assignment of the same atom ID to the same physical atom when LAMMPS
|
||||
is run on different numbers of processors. Enforcing consistent IDs
|
||||
can be useful for debugging or comparing output from two different
|
||||
runs.
|
||||
|
||||
Note that the spatial sort requires communication of atom IDs and
|
||||
coordinates bewteen processors in an all-to-all manner. This is done
|
||||
efficiently in LAMMPS, but it is more expensive than how atom IDs are
|
||||
reset without sorting.
|
||||
|
||||
Note that whether sorting or not, the resetting of IDs is not a
|
||||
compression, where gaps in atom IDs are removed by decrementing atom
|
||||
IDs that are larger. Instead the IDs for all atoms are erased, and
|
||||
new IDs are assigned so that the atoms owned by an individual
|
||||
processor have consecutive IDs, as the :doc:`create_atoms
|
||||
<create_atoms>` command explains.
|
||||
|
||||
.. note::
|
||||
|
||||
@ -59,4 +88,7 @@ Related commands
|
||||
|
||||
:doc:`delete_atoms <delete_atoms>`
|
||||
|
||||
**Default:** none
|
||||
Default
|
||||
"""""""
|
||||
|
||||
By default, *sort* is no.
|
||||
|
||||
Reference in New Issue
Block a user