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update and clarify documentation of thermo_modify warn

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Axel Kohlmeyer
2021-05-07 18:42:45 -04:00
parent 427a430b93
commit f43b7e0840
1 changed files with 24 additions and 13 deletions
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doc/src/thermo_modify.rst
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@ -76,22 +76,33 @@ are drifting out of the box through a fixed boundary condition (see
the :doc:`boundary <boundary>` command). In this case one atom may be
deleted before the rest of the molecule is, on a later timestep.
The *warn* keyword determines whether LAMMPS will print warning
messages and how many of them. Certain warning messages can be
quite verbose and thus quickly blow up the size of the log file
and screen output. Thus a limit of 100 warnings messages is applied
by default. If there are more warnings, LAMMPS will print one final
warning that it will not print any additional warning messages.
The *warn* keyword allows you to control whether LAMMPS will print
warning messages and how many of them. Most warning messages are only
printed by MPI rank 0. They are usually pointing out important issues
that should be investigated, but LAMMPS cannot determine for
certain whether they are an indication of an error.
Some warning messages are printed during a run (or immediately before)
each time a specific MPI rank encounters the issue, e.g. bonds that are
stretched too far or dihedrals in extreme configurations. These can
become verbose for and thus quickly blow up the size of the log file
and screen output. Thus a limit of 100 warning messages is applied
by default. The warning count is applied to the entire input unless
reset with a ``thermo_modify warn reset`` command. If there are more
warnings than the limit, LAMMPS will print one final warning that it
will not print any additional warning messages.
Any number after the keyword *warn* will change the warning limit
accordingly. With the value *ignore* all warnings will be suppressed,
with the value *always* no limit will be applied and warnings will
always be printed, with the value *reset* the internal warning
counter will be reset to zero, and with the value *default*, all
settings will be reset to their defaults and the counter reset.
An example usage of this keyword would be that during equilibration
warnings would be ignored while the system is still adjusting, but
then one would reset everything to the defaults for the production
run.
always be printed, with the value *reset* the internal warning counter
will be reset to zero, and with the value *default*, the counter is
reset and the limit set to 100. An example usage of either *reset* or
*default* would be to reenable warnings that were disabled or have
reached the limit during equilibration, where the warnings would be
accepteable while the system is still adjusting, but then one would want
to all warnings again for the production run, where they would indicate
problems that would require a closer look at what is causing them.
The *norm* keyword determines whether various thermodynamic output
values are normalized by the number of atoms or not, depending on