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compute_temp_region_eff.txt
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.. index:: compute temp/region/eff
compute temp/region/eff command
===============================
Syntax
""""""
.. parsed-literal::
compute ID group-ID temp/region/eff region-ID
* ID, group-ID are documented in :doc:`compute <compute>` command
* temp/region/eff = style name of this compute command
* region-ID = ID of region to use for choosing atoms
Examples
""""""""
.. parsed-literal::
compute mine flow temp/region/eff boundary
Description
"""""""""""
Define a computation that calculates the temperature of a group of
nuclei and electrons in the :doc:`electron force field <pair_eff>`
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. :doc:`thermo_modify <thermo_modify>`.
The operation of this compute is exactly like that described by the
:doc:`compute temp/region <compute_temp_region>` command, except that
the formula for the temperature itself includes the radial electron
velocity contributions, as discussed by the :doc:`compute temp/eff <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 :ref:`this section <howto_15>` 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 :doc:`units <units>`. The
vector values will be in energy :doc:`units <units>`.
Restrictions
""""""""""""
This compute is part of the USER-EFF package. It is only enabled if
LAMMPS was built with that package. See the :ref:`Making LAMMPS <start_3>` section for more info.
Related commands
""""""""""""""""
:doc:`compute temp/region <compute_temp_region>`, :doc:`compute temp/eff <compute_temp_eff>`, :doc:`compute pressure <compute_pressure>`
**Default:** none
.. _lws: http://lammps.sandia.gov
.. _ld: Manual.html
.. _lc: Section_commands.html#comm
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