105 lines
3.6 KiB
ReStructuredText
105 lines
3.6 KiB
ReStructuredText
.. index:: fix nvt/sllod/eff
|
|
|
|
fix nvt/sllod/eff command
|
|
=========================
|
|
|
|
Syntax
|
|
""""""
|
|
|
|
.. code-block:: LAMMPS
|
|
|
|
fix ID group-ID nvt/sllod/eff keyword value ...
|
|
|
|
* ID, group-ID are documented in :doc:`fix <fix>` command
|
|
* nvt/sllod/eff = style name of this fix command
|
|
* zero or more keyword/value pairs may be appended
|
|
|
|
.. parsed-literal::
|
|
|
|
keyword = *psllod*
|
|
*psllod* value = *no* or *yes* = use SLLOD or p-SLLOD variant, respectively
|
|
|
|
* additional thermostat related keyword/value pairs from the :doc:`fix
|
|
nvt/eff <fix_nh_eff>` command may be appended, too.
|
|
|
|
Examples
|
|
""""""""
|
|
|
|
.. code-block:: LAMMPS
|
|
|
|
fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1
|
|
fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1 drag 0.2
|
|
|
|
Description
|
|
"""""""""""
|
|
|
|
Perform constant NVT integration to update positions and velocities each
|
|
timestep for nuclei and electrons in the group for the :doc:`electron
|
|
force field <pair_eff>` model, using a Nose/Hoover temperature
|
|
thermostat. V is volume; T is temperature. This creates a system
|
|
trajectory consistent with the canonical ensemble.
|
|
|
|
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
|
|
radial velocity of electrons are also updated and thermostatted.
|
|
Likewise the temperature calculated by the fix, using the compute it
|
|
creates (as discussed in the :doc:`fix nvt, npt, and nph <fix_nh>` doc
|
|
page), is performed with a :doc:`compute temp/deform/eff
|
|
<compute_temp_deform_eff>` command that includes the eFF contribution to
|
|
the temperature from the electron radial velocity.
|
|
|
|
Restart, fix_modify, output, run start/stop, minimize info
|
|
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
|
|
|
|
This fix writes the state of the Nose/Hoover thermostat to
|
|
:doc:`binary restart files <restart>`. See the :doc:`read_restart
|
|
<read_restart>` command for info on how to re-specify a fix in an
|
|
input script that reads a restart file, so that the operation of the
|
|
fix continues in an uninterrupted fashion.
|
|
|
|
The :doc:`fix_modify <fix_modify>` *temp* option is supported by this
|
|
fix. You can use it to assign a :doc:`compute <compute>` you have
|
|
defined to this fix which will be used in its thermostatting
|
|
procedure.
|
|
|
|
The cumulative energy change in the system imposed by this fix is
|
|
included in the :doc:`thermodynamic output <thermo_style>` keywords
|
|
*ecouple* and *econserve*. See the :doc:`thermo_style <thermo_style>`
|
|
doc page for details.
|
|
|
|
This fix computes the same global scalar and global vector of
|
|
quantities as does the :doc:`fix nvt/eff <fix_nh_eff>` command.
|
|
|
|
This fix can ramp its target temperature over multiple runs, using the
|
|
*start* and *stop* keywords of the :doc:`run <run>` command. See the
|
|
:doc:`run <run>` command for details of how to do this.
|
|
|
|
This fix is not invoked during :doc:`energy minimization <minimize>`.
|
|
|
|
Restrictions
|
|
""""""""""""
|
|
|
|
This fix is part of the EFF package. It is only enabled if
|
|
LAMMPS was built with that package. See the :doc:`Build package <Build_package>` page for more info.
|
|
|
|
This fix works best without Nose-Hoover chain thermostats, i.e. using
|
|
tchain = 1. Setting tchain to larger values can result in poor
|
|
equilibration.
|
|
|
|
Related commands
|
|
""""""""""""""""
|
|
|
|
: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>`
|
|
|
|
Default
|
|
"""""""
|
|
|
|
Same as :doc:`fix nvt/eff <fix_nh_eff>`, except tchain = 1.
|
|
|
|
----------
|
|
|
|
.. _Tuckerman2:
|
|
|
|
**(Tuckerman)** Tuckerman, Mundy, Balasubramanian, Klein, J Chem Phys,
|
|
106, 5615 (1997).
|