clarify and explain that there may not be neighbor list statistics data

This commit is contained in:
Axel Kohlmeyer
2025-02-01 09:19:33 -05:00
parent 64ec02b87d
commit 3f5630c073

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@ -117,14 +117,19 @@ number of histogram counts is equal to the number of processors.
----------
The last section gives aggregate statistics (across all processors)
for pairwise neighbors and special neighbors that LAMMPS keeps track
of (see the :doc:`special_bonds <special_bonds>` command). The number
of times neighbor lists were rebuilt is tallied, as is the number of
potentially *dangerous* rebuilds. If atom movement triggered neighbor
list rebuilding (see the :doc:`neigh_modify <neigh_modify>` command),
then dangerous reneighborings are those that were triggered on the
first timestep atom movement was checked for. If this count is
The last section gives aggregate statistics (across all processors) for
pairwise neighbors and special neighbors that LAMMPS keeps track of (see
the :doc:`special_bonds <special_bonds>` command). This section will
not always contain data, for example when there has not been a neighbor
rebuild, or the neighbor list was constructed on the GPU or when a
hybrid pair style was used and LAMMPS cannot determine a suitable (base)
neighbor list to draw the statistics from.
The number of times neighbor lists were rebuilt is tallied, as is the
number of potentially *dangerous* rebuilds. If atom movement triggered
neighbor list rebuilding (see the :doc:`neigh_modify <neigh_modify>`
command), then dangerous reneighborings are those that were triggered on
the first timestep atom movement was checked for. If this count is
non-zero you may wish to reduce the delay factor to ensure no force
interactions are missed by atoms moving beyond the neighbor skin
distance before a rebuild takes place.