diff --git a/doc/src/thermo_modify.rst b/doc/src/thermo_modify.rst index f40c82e68c..72716040e1 100644 --- a/doc/src/thermo_modify.rst +++ b/doc/src/thermo_modify.rst @@ -76,22 +76,33 @@ are drifting out of the box through a fixed boundary condition (see the :doc:`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