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thermo_style command

Syntax:

thermo_style style args 

Examples:

thermo_style multi
thermo_style custom step temp pe eng press vol
thermo_style custom step temp t_left t_right eng 

Description:

Set the style in which thermodynamic data is printed to the screen and log file.

Style one prints a one-line summary of thermodynamic info that is the equivalent of "thermo_style custom step temp epair emol eng press". The line contains only numeric values.

Style multi prints a multiple-line listing of thermodynamic info that is the equivalent of "thermo_style custom eng ke temp pe ebond eangle edihed eimp evdwl ecoul elong press". The listing contains numeric values and a string ID for each quantity.

Style granular is used with atom style granular and prints a one-line numeric summary that is the equivalent of "thermo_style custom step atoms gke grot".

Style custom is the most general setting and allows you to specify which of the quantities listed above you want printed on each thermodynamic timestep.

Also, all styles except custom have vol added to their list of outputs as a final printed quantity when the simulation box volume changes during the simulation.

All thermodynamic quantities which require a temperature (temp, press, ke, eng, tave, eave) use the temperature with ID = default that is defined by LAMMPS (see the temperature command) that performs an average over all atoms. This can be changed via the thermo_modify command. The exception is the t_ID quantity which directly specifies which temperature to compute and print out.

A long-range tail correction etail for the VanderWaal pairwise energy will be non-zero only if the pair_modify tail option is turned on. The etail contribution is included in evdwl, pe, and eng, and the corresponding tail correction to the pressure is included in press and pxx, pyy, etc.

The time-averaged quantities tave, pave, eave, peave are averaged over the last N thermodynamic outputs to the screen (not the last N timesteps), where N is the value set by the window option of the thermo_modify command (N = 10 by default).

The t_ID quantity allows for user-defined temperatures to be printed with thermodynamic output. For example, if either of the commands

temperature mine all region sphere
fix mine all temp/rescale 100 1.0 1.0 0.1 1.0 region sphere 

were used to compute or thermostat the temperature of atoms inside a spherical geometric region, then the keyword t_mine will print that temperature as part of thermodynamic output.

Some fixes also generate quantities that can be appended to these lists each time thermodyanmic info prints out, if enabled by the fix_modify command. See invidividual fix commands for more details, e.g. the fix nvt and fix npt commands.

Options invoked by the thermo_modify command can be used to set the one- or multi-line format of the print-out, the normalization of energy quantities (total or per-atom), and the numeric precision of each printed value.

Restrictions:

Atom style granular cannot compute the usual temperature and pressure settings because it stores atom masses differently. The gke and grot settings should be used instead (or use thermo style granular).

This command must come after the simulation box is defined by a read_data, read_restart, or create_box command.

Related commands:

thermo, thermo_modify, fix_modify, temperature

Default:

thermo_style one