Thermostats
===========

Thermostatting means controlling the temperature of particles in an MD
simulation.  :doc:`Barostatting <Howto_barostat>` means controlling the
pressure.  Since the pressure includes a kinetic component due to
particle velocities, both these operations require calculation of the
temperature.  Typically a target temperature (T) and/or pressure (P)
is specified by the user, and the thermostat or barostat attempts to
equilibrate the system to the requested T and/or P.

Thermostatting in LAMMPS is performed by :doc:`fixes <fix>`, or in one
case by a pair style.  Several thermostatting fixes are available:
Nose-Hoover (nvt), Berendsen, CSVR, Langevin, and direct rescaling
(temp/rescale).  Dissipative particle dynamics (DPD) thermostatting
can be invoked via the *dpd/tstat* pair style:

* :doc:`fix nvt <fix_nh>`
* :doc:`fix nvt/sphere <fix_nvt_sphere>`
* :doc:`fix nvt/asphere <fix_nvt_asphere>`
* :doc:`fix nvt/sllod <fix_nvt_sllod>`
* :doc:`fix temp/berendsen <fix_temp_berendsen>`
* :doc:`fix temp/csvr <fix_temp_csvr>`
* :doc:`fix langevin <fix_langevin>`
* :doc:`fix temp/rescale <fix_temp_rescale>`
* :doc:`pair_style dpd/tstat <pair_dpd>`

:doc:`Fix nvt <fix_nh>` only thermostats the translational velocity of
particles.  :doc:`Fix nvt/sllod <fix_nvt_sllod>` also does this, except
that it subtracts out a velocity bias due to a deforming box and
integrates the SLLOD equations of motion.  See the :doc:`Howto nemd <Howto_nemd>` page for further details.  :doc:`Fix nvt/sphere <fix_nvt_sphere>` and :doc:`fix nvt/asphere <fix_nvt_asphere>` thermostat not only translation
velocities but also rotational velocities for spherical and aspherical
particles.

.. note::

   A recent (2017) book by :ref:`(Daivis and Todd) <Daivis-thermostat>`
   discusses use of the SLLOD method and non-equilibrium MD (NEMD)
   thermostatting generally, for both simple and complex fluids,
   e.g. molecular systems.  The latter can be tricky to do correctly.

DPD thermostatting alters pairwise interactions in a manner analogous
to the per-particle thermostatting of :doc:`fix langevin <fix_langevin>`.

Any of the thermostatting fixes can be instructed to use custom temperature
computes that remove bias which has two effects:  first, the current
calculated temperature, which is compared to the requested target temperature,
is calculated with the velocity bias removed;  second, the thermostat adjusts
only the thermal temperature component of the particle's velocities, which are
the velocities with the bias removed.  The removed bias is then added back
to the adjusted velocities.  See the doc pages for the individual
fixes and for the :doc:`fix_modify <fix_modify>` command for
instructions on how to assign a temperature compute to a
thermostatting fix.  For example, you can apply a thermostat to only
the x and z components of velocity by using it in conjunction with
:doc:`compute temp/partial <compute_temp_partial>`.  Of you could
thermostat only the thermal temperature of a streaming flow of
particles without affecting the streaming velocity, by using
:doc:`compute temp/profile <compute_temp_profile>`.

Below is a list of some custom temperature computes that can be used like that:

* :doc:`compute_temp_asphere`
* :doc:`compute_temp_body`
* :doc:`compute_temp_chunk`
* :doc:`compute_temp_com`
* :doc:`compute_temp_deform`
* :doc:`compute_temp_partial`
* :doc:`compute_temp_profile`
* :doc:`compute_temp_ramp`
* :doc:`compute_temp_region`
* :doc:`compute_temp_rotate`
* :doc:`compute_temp_sphere`



.. note::

   Only the nvt fixes perform time integration, meaning they update
   the velocities and positions of particles due to forces and velocities
   respectively.  The other thermostat fixes only adjust velocities; they
   do NOT perform time integration updates.  Thus they should be used in
   conjunction with a constant NVE integration fix such as these:

* :doc:`fix nve <fix_nve>`
* :doc:`fix nve/sphere <fix_nve_sphere>`
* :doc:`fix nve/asphere <fix_nve_asphere>`

Thermodynamic output, which can be setup via the
:doc:`thermo_style <thermo_style>` command, often includes temperature
values.  As explained on the page for the
:doc:`thermo_style <thermo_style>` command, the default temperature is
setup by the thermo command itself.  It is NOT the temperature
associated with any thermostatting fix you have defined or with any
compute you have defined that calculates a temperature.  The doc pages
for the thermostatting fixes explain the ID of the temperature compute
they create.  Thus if you want to view these temperatures, you need to
specify them explicitly via the :doc:`thermo_style custom <thermo_style>` command.  Or you can use the
:doc:`thermo_modify <thermo_modify>` command to re-define what
temperature compute is used for default thermodynamic output.

----------

.. _Daivis-thermostat:

**(Daivis and Todd)** Daivis and Todd, Nonequilibrium Molecular Dynamics (book),
Cambridge University Press, https://doi.org/10.1017/9781139017848, (2017).
