\(\renewcommand{\AA}{\text{Å}}\)

compute temp/region/eff command

Syntax

compute ID group-ID temp/region/eff region-ID

  • ID, group-ID are documented in compute command

  • temp/region/eff = style name of this compute command

  • region-ID = ID of region to use for choosing atoms

Examples

compute mine flow temp/region/eff boundary

Description

Define a computation that calculates the temperature of a group of nuclei and electrons in the electron force field model, within a geometric region using the electron force field. A compute of this style can be used by commands that compute a temperature (e.g., thermo_modify).

The operation of this compute is exactly like that described by the compute temp/region command, except that the formulas for the temperature (scalar) and diagonal components of the symmetric tensor (vector) include the radial electron velocity contributions, as discussed by the compute temp/eff command.

Output info

This compute calculates a global scalar (the temperature) and a global vector of length 6 (symmetric tensor), which can be accessed by indices 1–6. These values can be used by any command that uses global scalar or vector values from a compute as input. See the Howto output page for an overview of LAMMPS output options.

The scalar value calculated by this compute is “intensive”. The vector values are “extensive”.

The scalar value is in temperature units. The vector values are in energy units.

Restrictions

This compute is part of the EFF package. It is only enabled if LAMMPS was built with that package. See the Build package page for more info.

Default

none