forked from lijiext/lammps
103 lines
3.5 KiB
Plaintext
103 lines
3.5 KiB
Plaintext
.. index:: fix nvt/sllod/eff
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fix nvt/sllod/eff command
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=========================
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Syntax
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""""""
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.. parsed-literal::
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fix ID group-ID nvt/sllod/eff keyword value ...
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* ID, group-ID are documented in :doc:`fix <fix>` command
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* nvt/sllod/eff = style name of this fix command
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* additional thermostat related keyword/value pairs from the :doc:`fix nvt/eff <fix_nh_eff>` command can be appended
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Examples
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""""""""
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.. parsed-literal::
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fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1
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fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1 drag 0.2
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Description
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"""""""""""
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Perform constant NVT integration to update positions and velocities
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each timestep for nuclei and electrons in the group for the :doc:`electron force field <pair_eff>` model, using a Nose/Hoover temperature
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thermostat. V is volume; T is temperature. This creates a system
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trajectory consistent with the canonical ensemble.
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The operation of this fix is exactly like that described by the :doc:`fix nvt/sllod <fix_nvt_sllod>` command, except that the radius and
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radial velocity of electrons are also updated and thermostatted.
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Likewise the temperature calculated by the fix, using the compute it
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creates (as discussed in the :doc:`fix nvt, npt, and nph <fix_nh>` doc
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page), is performed with a :doc:`compute temp/deform/eff <compute_temp_deform_eff>` commmand that includes
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the eFF contribution to the temperature from the electron radial
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velocity.
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Restart, fix_modify, output, run start/stop, minimize info
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""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
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This fix writes the state of the Nose/Hoover thermostat to :doc:`binary restart files <restart>`. See the :doc:`read_restart <read_restart>`
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command for info on how to re-specify a fix in an input script that
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reads a restart file, so that the operation of the fix continues in an
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uninterrupted fashion.
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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 :doc:`compute <compute>` you have
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defined to this fix which will be used in its thermostatting
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procedure.
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The :doc:`fix_modify <fix_modify>` *energy* option is supported by this
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fix to add the energy change induced by Nose/Hoover thermostatting to
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the system's potential energy as part of :doc:`thermodynamic output <thermo_style>`.
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This fix computes the same global scalar and global vector of
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quantities as does the :doc:`fix nvt/eff <fix_nh_eff>` command.
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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 USER-EFF package. It is only enabled if
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LAMMPS was built with that package. See the :ref:`Making LAMMPS <start_3>` section for more info.
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This fix works best without Nose-Hoover chain thermostats, i.e. using
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tchain = 1. Setting tchain to larger values can result in poor
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equilibration.
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Related commands
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""""""""""""""""
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:doc:`fix nve/eff <fix_nve_eff>`, :doc:`fix nvt/eff <fix_nh_eff>`, :doc:`fix langevin/eff <fix_langevin_eff>`, :doc:`fix nvt/sllod <fix_nvt_sllod>`, :doc:`fix_modify <fix_modify>`, :doc:`compute temp/deform/eff <compute_temp_deform_eff>`
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Default
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"""""""
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Same as :doc:`fix nvt/eff <fix_nh_eff>`, except tchain = 1.
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----------
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.. _Tuckerman:
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**(Tuckerman)** Tuckerman, Mundy, Balasubramanian, Klein, J Chem Phys,
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106, 5615 (1997).
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.. _lws: http://lammps.sandia.gov
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.. _ld: Manual.html
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.. _lc: Section_commands.html#comm
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