rephrase to be less ambiguous and provide a couple more details

This commit is contained in:
Axel Kohlmeyer
2025-04-11 12:29:03 -04:00
parent dfc10e5b59
commit a5b83224e4

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@ -1007,15 +1007,20 @@ 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 number of entries in a single
neighbor list. The parameter "page" is the size of the page. The
default settings are suitable for most systems. They need to be changed
when simulating a system with a very high density or when setting a very
long cutoff (e.g. :math:`\gtrapprox 15 \AA` with :doc:`units real
<units>`). The value of "page" must be at least 10x the value of "one",
but 50x or 100x are recommended to avoid wasting memory. The neighbor
list storage is typically the largest amount of RAM required by a
LAMMPS calculation.
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.
The default settings are suitable for most systems. They need to be
changed, for instance, when simulating a system with a very high density
or when setting a very long cutoff (e.g. :math:`\gtrapprox 15 \AA` with
:doc:`units real <units>`). The value of "page" **must** be at least
10x the value of "one", but 50x to 100x are recommended to avoid wasting
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