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 formula for the temperature itself includes 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 (KE 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 doc 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 will be in temperature units. The vector values will be in energy units.

Restrictions

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