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This commit is contained in:
Axel Kohlmeyer
2022-12-04 16:30:50 -05:00
parent 97c058d156
commit cf4d1ec744
3 changed files with 16 additions and 9 deletions
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doc/src/Developer_grid.rst
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Use of distributed grids within style classes
---------------------------------------------
.. versionadded:: TBD
The LAMMPS source code includes two classes which facilitate the
creation and use of distributed grids. These are the Grid2d and
Grid3d classes in the src/grid2d.cpp.h and src/grid3d.cpp.h files

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doc/src/Howto_grid.rst
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@ -1,6 +1,8 @@
Distributed grids
=================
.. versionadded:: TBD
LAMMPS has internal capabilities to create uniformly spaced grids
which overlay the simulation domain. For 2d and 3d simulations these
are 2d and 3d grids respectively. Conceptually a grid can be thought
@ -40,16 +42,15 @@ grid <dump>` output files as input.
.. note::
For developers, distributed grids are implemented within the code
via two classes: Grid2d and Grid3d. These partition the grid
across processors and have methods which allow forward and reverse
For developers, distributed grids are implemented within the code via
two classes: Grid2d and Grid3d. These partition the grid across
processors and have methods which allow forward and reverse
communication of ghost grid data as well as load balancing. If you
write a new compute or fix which needs a distributed grid, these
are the classes to look at. A new pair style could use a
distributed grid by having a fix define it. We plan (as of
Nov 2022) to add a section in the :doc:`Developer <Developer>`
section of the manual with a detailed description of how to use
these classes.
write a new compute or fix which needs a distributed grid, these are
the classes to look at. A new pair style could use a distributed
grid by having a fix define it. Please see the section on
:doc:`using distributed grids within style classes <Developer_grid>`
for a detailed description.
----------

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doc/src/dump.rst
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@ -346,6 +346,8 @@ so atom attributes will include effects due to fixes that are applied
during the timestep. An explanation of the possible dump custom
attributes is given below.
.. versionadded:: TBD
For style *grid* the extent of the Nx by Ny by Nz grid that overlays
the simulation domain is output with each snapshot:
@ -448,6 +450,8 @@ from using the (numerical) atom type to an element name (or some other
label). This will help many visualization programs to guess bonds and
colors.
.. versionadded:: TBD
The *grid/vtk* style writes VTK files for grid data on a regular
rectilinear grid. Its content is conceptually similar to that of the
text file produced by the *grid* style, except that it in an XML-based