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