82 lines
2.7 KiB
ReStructuredText
82 lines
2.7 KiB
ReStructuredText
.. index:: fix temp/rescale/eff
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fix temp/rescale/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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fix ID group-ID temp/rescale/eff N Tstart Tstop window fraction
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* ID, group-ID are documented in :doc:`fix <fix>` command
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* temp/rescale/eff = style name of this fix command
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* N = perform rescaling every N steps
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* Tstart,Tstop = desired temperature at start/end of run (temperature units)
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* window = only rescale if temperature is outside this window (temperature units)
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* fraction = rescale to target temperature by this fraction
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Examples
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""""""""
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.. code-block:: LAMMPS
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fix 3 flow temp/rescale/eff 10 1.0 100.0 0.02 1.0
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Description
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"""""""""""
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Reset the temperature of a group of nuclei and electrons in the
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:doc:`electron force field <pair_eff>` model by explicitly rescaling
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their velocities.
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The operation of this fix is exactly like that described by the :doc:`fix temp/rescale <fix_temp_rescale>` command, except that the rescaling
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is also applied to the radial electron velocity for electron
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particles.
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Restart, fix_modify, output, run start/stop, minimize info
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"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
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No information about this fix is written to :doc:`binary restart files
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<restart>`.
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The :doc:`fix_modify <fix_modify>` *temp* option is supported by this
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fix. You can use it to assign a temperature :doc:`compute <compute>`
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you have defined to this fix which will be used in its thermostatting
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procedure, as described above. For consistency, the group used by
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this fix and by the compute should be the same.
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The cumulative energy change in the system imposed by this fix is
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included in the :doc:`thermodynamic output <thermo_style>` keywords
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*ecouple* and *econserve*. See the :doc:`thermo_style <thermo_style>`
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doc page for details.
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This fix computes a global scalar which can be accessed by various
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:doc:`output commands <Howto_output>`. The scalar is the same
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cumulative energy change due to this fix described in the previous
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paragraph. The scalar value calculated by this fix is "extensive".
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This fix can ramp its target temperature over multiple runs, using the
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*start* and *stop* keywords of the :doc:`run <run>` command. See the
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:doc:`run <run>` command for details of how to do this.
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This fix is not invoked during :doc:`energy minimization <minimize>`.
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Restrictions
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""""""""""""
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This fix is part of the EFF package. It is only enabled if
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LAMMPS was built with that package. 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:`fix langevin/eff <fix_langevin_eff>`, :doc:`fix nvt/eff <fix_nh_eff>`, :doc:`fix_modify <fix_modify>`,
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:doc:`fix temp rescale <fix_temp_rescale>`,
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Default
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"""""""
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none
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