73 lines
2.0 KiB
ReStructuredText
73 lines
2.0 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 formula for the temperature itself includes the radial electron
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velocity contributions, as discussed by the
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:doc:`compute temp/eff <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 (KE tensor), which can be accessed by indices 1--6.
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These values can be used by any command that uses global scalar or
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vector values from a compute as input. See the
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:doc:`Howto output <Howto_output>` page for an overview of LAMMPS output
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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 will be in temperature :doc:`units <units>`. The
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vector values will be 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
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LAMMPS was built with that package.
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See the :doc:`Build package <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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