LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Commands

thermo_modify command

Syntax:

thermo_modify keyword value ... 

Examples:

thermo_modify temp mydef
thermo_modify lost no flush yes 

Description:

Set options for how thermodynamics are computed by LAMMPS. Different ways to compute temperature can be defined by the user (see the temperature command). 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).

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.

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.