74 lines
2.1 KiB
ReStructuredText
74 lines
2.1 KiB
ReStructuredText
.. index:: compute temp/region/eff
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compute temp/region/eff command
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===============================
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Syntax
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""""""
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.. code-block:: LAMMPS
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compute ID group-ID temp/region/eff region-ID
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* ID, group-ID are documented in :doc:`compute <compute>` command
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* temp/region/eff = style name of this compute command
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* region-ID = ID of region to use for choosing atoms
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Examples
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""""""""
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.. code-block:: LAMMPS
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compute mine flow temp/region/eff boundary
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Description
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"""""""""""
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Define a computation that calculates the temperature of a group of
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nuclei and electrons in the :doc:`electron force field <pair_eff>`
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model, within a geometric region using the electron force field.
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A compute of this style can be used by commands that compute a
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temperature (e.g., :doc:`thermo_modify <thermo_modify>`).
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The operation of this compute is exactly like that described by the
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:doc:`compute temp/region <compute_temp_region>` command, except that
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the formulas for the temperature (scalar) and diagonal components of
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the symmetric tensor (vector) include the radial electron velocity
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contributions, as discussed by the :doc:`compute temp/eff
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<compute_temp_eff>` command.
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Output info
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"""""""""""
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This compute calculates a global scalar (the temperature) and a global
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vector of length 6 (symmetric tensor), which can be accessed by
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indices 1--6. These values can be used by any command that uses
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global scalar or vector values from a compute as input. See the
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:doc:`Howto output <Howto_output>` page for an overview of LAMMPS
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output options.
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The scalar value calculated by this compute is "intensive". The
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vector values are "extensive".
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The scalar value is in temperature :doc:`units <units>`. The vector
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values are in energy :doc:`units <units>`.
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Restrictions
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""""""""""""
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This compute is part of the EFF package. It is only enabled if LAMMPS
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was built with that package. See the :doc:`Build package
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<Build_package>` page for more info.
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Related commands
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""""""""""""""""
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:doc:`compute temp/region <compute_temp_region>`,
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:doc:`compute temp/eff <compute_temp_eff>`,
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:doc:`compute pressure <compute_pressure>`
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Default
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"""""""
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none
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