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Merge branch 'master' into collected-small-changes

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Axel Kohlmeyer
2020-12-18 22:41:27 -05:00
parent 384376bc51 09028b27d4
commit 9f206b471e
16 changed files with 1077 additions and 3 deletions
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6
doc/src/comm_modify.rst
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@ -84,13 +84,15 @@ information is available, then also a heuristic based on that bond length
is computed. It is used as communication cutoff, if there is no pair
style present and no *comm_modify cutoff* command used. Otherwise a
warning is printed, if this bond based estimate is larger than the
communication cutoff used. A
communication cutoff used.
The *cutoff/multi* option is equivalent to *cutoff*\ , but applies to
communication mode *multi* instead. Since in this case the communication
cutoffs are determined per atom type, a type specifier is needed and
cutoff for one or multiple types can be extended. Also ranges of types
using the usual asterisk notation can be given.
using the usual asterisk notation can be given. For granular pairstyles,
the default cutoff is set to the sum of the current maximum atomic radii
for each type.
These are simulation scenarios in which it may be useful or even
necessary to set a ghost cutoff > neighbor cutoff:

4
doc/src/neighbor.rst
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@ -49,7 +49,9 @@ sometimes be faster. Either style should give the same answers.
The *multi* style is a modified binning algorithm that is useful for
systems with a wide range of cutoff distances, e.g. due to different
size particles. For the *bin* style, the bin size is set to 1/2 of
size particles. For granular pairstyles, cutoffs are set to the
sum of the maximum atomic radii for each atom type.
For the *bin* style, the bin size is set to 1/2 of
the largest cutoff distance between any pair of atom types and a
single set of bins is defined to search over for all atom types. This
can be inefficient if one pair of types has a very long cutoff, but