Syntax:
thermo_modify keyword value ...
temp value = ID of temperature lost value = error or warn or ignore norm value = yes or no flush value = yes or no line value = one or multi format value = int string or float string or N string N = integer from 1 to # of quantities being printed string = C-style format string window value = N N = number of previous print-outs to average over
Examples:
thermo_modify temp mydef thermo_modify lost no flush yes thermo_modify line multi format float %g format 3 %15.8g
Description:
Set options for how thermodynamics are computed and printed by LAMMPS.
The temp option allows you to specify which temperature computation will be used when thermodynamic info that uses temperature is computed and displayed (temperature, kinetic energy, pressure). Different ways to compute temperature can be defined by the user via the temperature command.
The lost option determines whether LAMMPS checks for lost atoms each time it computes thermodynamics and what it does if atoms are lost. If the value is ignore, LAMMPS does not check for lost atoms. If the value is error or warn, LAMMPS checks and either issues an error or warning. The code will exit with an error and continue with a warning. This can be a useful debugging option.
The norm option determines whether the thermodynamic print-out is normalized by the number of atoms or is the total summed across all atoms. Different atom styles have different defaults for this setting.
The flush option invokes a flush operation after thermodynamic info is written to the log file. This insures the output in that file is current (no buffering by the OS), even if LAMMPS halts before the simulation completes.
The line option determines whether thermodynamics will be printed as a series of numeric values on one line or in a multi-line format with 3 quantities with text strings per line and a dashed-line header containing the timestep and CPU time. This modify option overrides the one and multi thermo_style settings.
The format option sets the numeric format of individual printed quantities. The int and float settings set the format for all integer or floating-point quantities printed. The setting with a numeric value (e.g. format 5 %10.4g) sets the format of the Nth value printed. If the format for a specific value has been set, it will take precedent over the int or float setting.
The window option sets the number of previous thermodynamic screen outputs over which thermo_style custom ave quantities are averaged when printed.
Restrictions: none
Related commands:
thermo, thermo_style, temperature
Default:
The option defaults are temp = default, lost = error, norm = no for unit style of lj, norm = yes for unit style of real and metal, flush = no, window = 10. The defaults for the line and format options depend on the thermo style. For styles "one", "granular", and "custom" the line and format defaults are "one", "%8d", and "%12.8g". For style "multi", the line and format defaults are "multi", "%8d", and "%14.4f".