correct and rephrase one more time

This commit is contained in:
Axel Kohlmeyer
2025-04-11 14:00:07 -04:00
parent 3810be6c8b
commit b8e14cd0c9

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@ -1007,12 +1007,11 @@ two main advantages:
This is controlled by the two parameters "one" and "page", respectively,
that can be set via the :doc:`neigh_modify command <neigh_modify>`. The
parameter "one" is the estimate for the maximum number of entries in a
list of neighbors for a single atom. The parameter "page" is the size
of the page. Before determining the neighbors for the next atom, the
neighbor list code checks, if there are "one" entries left in the
current page; if not, a new page is allocated. The error is triggered
when there is not enough space left in the page when adding neighbors.
parameter "one" is the maximum number of entries in a list of neighbors
for a single atom. If an atom has more neighbors as the "one" parameter
allows, the "overflow" error message is triggered. The parameter "page"
sets the size of the page. The neighbor list code checks, if there are
"one" entries left in the current page. If not, a new page is allocated.
The default settings are suitable for most systems. They need to be
changed, for instance, when simulating a system with a very high density
@ -1023,16 +1022,19 @@ memory. The neighbor list storage is typically the largest amount of
RAM required by a LAMMPS calculation.
Even though the LAMMPS error message recommends to increase the "one"
parameter, this may not be the correct solution. The neighbor list
overflow can be a symptom of some other error that cannot be easily
detected. For example, a frequent reason for an (unexpected) high
density are incorrect box boundaries or coordinates provided as
fractional coordinates. In both cases, LAMMPS cannot easily know
parameter, this may not always be the correct solution. The neighbor
list overflow can also be a symptom for some other error that cannot be
easily detected. For example, a frequent reason for an (unexpected)
high density are incorrect box boundaries (since LAMMPS wraps atoms back
into the principal box with periodic boundaries) or coordinates provided
as fractional coordinates. In both cases, LAMMPS cannot easily know
whether the input geometry has such a high density (and thus requiring
more neighbor list storage) intentionally. Rather than blindly
increasing the "one" parameter, it is worth checking if this is
more neighbor list storage per atom) by intention. Rather than blindly
increasing the "one" parameter, it is thus worth checking if this is
justified by the combination of density and cutoff.
When boosting (= increasing) the "one" parameter, it is recommended to
also increase the value for the "page" parameter to maintain the ratio
between "one" and "page".
between "one" and "page" to reduce waste of memory. For some more
details, please check out the documentation for the :doc:`neigh_modify
command <neigh_modify>`.