79 lines
2.5 KiB
ReStructuredText
79 lines
2.5 KiB
ReStructuredText
.. index:: compute temp/deform/eff
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compute temp/deform/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/deform/eff
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* ID, group-ID are documented in :doc:`compute <compute>` command
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* temp/deform/eff = style name of this compute command
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Examples
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""""""""
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.. code-block:: LAMMPS
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compute myTemp all temp/deform/eff
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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, after subtracting out a streaming velocity induced by the
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simulation box changing size and/or shape, for example in a
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non-equilibrium MD (NEMD) simulation. The size/shape change is
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induced by use of the :doc:`fix deform <fix_deform>` command. A
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compute of this style is created by the
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:doc:`fix nvt/sllod/eff <fix_nvt_sllod_eff>` command to compute the thermal
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temperature of atoms for thermostatting purposes. A compute of this
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style can also be used by any command that computes a temperature
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(e.g., :doc:`thermo_modify <thermo_modify>`, :doc:`fix npt/eff <fix_nh_eff>`).
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The calculation performed by this compute is exactly like that
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described by the :doc:`compute temp/deform <compute_temp_deform>`
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command, except that the formula for the temperature includes the
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radial electron velocity contributions, as discussed by the :doc:`compute temp/eff <compute_temp_eff>` command. Note that only the
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translational degrees of freedom for each nuclei or electron are
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affected by the streaming velocity adjustment. The radial velocity
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component of the electrons is not affected.
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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. See the
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: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/ramp <compute_temp_ramp>`, :doc:`fix deform <fix_deform>`,
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:doc:`fix nvt/sllod/eff <fix_nvt_sllod_eff>`
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Default
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"""""""
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none
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