mirror of https://github.com/lammps/lammps.git
70 lines
2.1 KiB
Plaintext
70 lines
2.1 KiB
Plaintext
.. 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
|