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correct and rephrase one more time

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Axel Kohlmeyer
2025-04-11 14:00:07 -04:00
parent 3810be6c8b
commit b8e14cd0c9
1 changed files with 16 additions and 14 deletions
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doc/src/Errors_details.rst
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@ -1007,12 +1007,11 @@ two main advantages:
This is controlled by the two parameters "one" and "page", respectively, This is controlled by the two parameters "one" and "page", respectively,
that can be set via the :doc:`neigh_modify command <neigh_modify>`. The 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 parameter "one" is the maximum number of entries in a list of neighbors
list of neighbors for a single atom. The parameter "page" is the size for a single atom. If an atom has more neighbors as the "one" parameter
of the page. Before determining the neighbors for the next atom, the allows, the "overflow" error message is triggered. The parameter "page"
neighbor list code checks, if there are "one" entries left in the sets the size of the page. The neighbor list code checks, if there are
current page; if not, a new page is allocated. The error is triggered "one" entries left in the current page. If not, a new page is allocated.
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 The default settings are suitable for most systems. They need to be
changed, for instance, when simulating a system with a very high density 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. RAM required by a LAMMPS calculation.
Even though the LAMMPS error message recommends to increase the "one" Even though the LAMMPS error message recommends to increase the "one"
parameter, this may not be the correct solution. The neighbor list parameter, this may not always be the correct solution. The neighbor
overflow can be a symptom of some other error that cannot be easily list overflow can also be a symptom for some other error that cannot be
detected. For example, a frequent reason for an (unexpected) high easily detected. For example, a frequent reason for an (unexpected)
density are incorrect box boundaries or coordinates provided as high density are incorrect box boundaries (since LAMMPS wraps atoms back
fractional coordinates. In both cases, LAMMPS cannot easily know 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 whether the input geometry has such a high density (and thus requiring
more neighbor list storage) intentionally. Rather than blindly more neighbor list storage per atom) by intention. Rather than blindly
increasing the "one" parameter, it is worth checking if this is increasing the "one" parameter, it is thus worth checking if this is
justified by the combination of density and cutoff. justified by the combination of density and cutoff.
When boosting (= increasing) the "one" parameter, it is recommended to When boosting (= increasing) the "one" parameter, it is recommended to
also increase the value for the "page" parameter to maintain the ratio 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>`.