.. index:: fix nvt/asphere
.. index:: fix nvt/asphere/omp

fix nvt/asphere command
=======================

Accelerator Variants: *nvt/asphere/omp*

Syntax
""""""

.. code-block:: LAMMPS

   fix ID group-ID nvt/asphere keyword value ...

* ID, group-ID are documented in :doc:`fix <fix>` command
* nvt/asphere = style name of this fix command
* additional thermostat related keyword/value pairs from the :doc:`fix nvt <fix_nh>` command can be appended

Examples
""""""""

.. code-block:: LAMMPS

   fix 1 all nvt/asphere temp 300.0 300.0 100.0
   fix 1 all nvt/asphere temp 300.0 300.0 100.0 drag 0.2

Description
"""""""""""

Perform constant NVT integration to update position, velocity,
orientation, and angular velocity each timestep for aspherical or
ellipsoidal particles in the group using a Nose/Hoover temperature
thermostat.  V is volume; T is temperature.  This creates a system
trajectory consistent with the canonical ensemble.

This fix differs from the :doc:`fix nvt <fix_nh>` command, which
assumes point particles and only updates their position and velocity.

The thermostat is applied to both the translational and rotational
degrees of freedom for the aspherical particles, assuming a compute is
used which calculates a temperature that includes the rotational
degrees of freedom (see below).  The translational degrees of freedom
can also have a bias velocity removed from them before thermostatting
takes place; see the description below.

Additional parameters affecting the thermostat are specified by
keywords and values documented with the :doc:`fix nvt <fix_nh>`
command.  See, for example, discussion of the *temp* and *drag*
keywords.

This fix computes a temperature each timestep.  To do this, the fix
creates its own compute of style "temp/asphere", as if this command
had been issued:

.. code-block:: LAMMPS

   compute fix-ID_temp group-ID temp/asphere

See the :doc:`compute temp/asphere <compute_temp_asphere>` command for
details.  Note that the ID of the new compute is the fix-ID +
underscore + "temp", and the group for the new compute is the same as
the fix group.

Note that this is NOT the compute used by thermodynamic output (see
the :doc:`thermo_style <thermo_style>` command) with ID = *thermo_temp*.
This means you can change the attributes of this fix's temperature
(e.g. its degrees-of-freedom) via the
:doc:`compute_modify <compute_modify>` command or print this temperature
during thermodynamic output via the :doc:`thermo_style custom <thermo_style>` command using the appropriate compute-ID.
It also means that changing attributes of *thermo_temp* will have no
effect on this fix.

Like other fixes that perform thermostatting, this fix can be used
with :doc:`compute commands <compute>` that remove a "bias" from the
atom velocities.  E.g. to apply the thermostat only to atoms within a
spatial :doc:`region <region>`, or to remove the center-of-mass
velocity from a group of atoms, or to remove the x-component of
velocity from the calculation.

This is not done by default, but only if the :doc:`fix_modify
<fix_modify>` command is used to assign a temperature compute to this
fix that includes such a bias term.  See the doc pages for individual
:doc:`compute temp commands <compute>` to determine which ones include
a bias.  In this case, the thermostat works in the following manner:
bias is removed from each atom, thermostatting is performed on the
remaining thermal degrees of freedom, and the bias is added back in.

----------

.. include:: accel_styles.rst

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 <fix_nh>` 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 ASPHERE 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 requires that atoms store torque and angular momentum and a
quaternion as defined by the :doc:`atom_style ellipsoid <atom_style>`
command.

All particles in the group must be finite-size.  They cannot be point
particles, but they can be aspherical or spherical as defined by their
shape attribute.

Related commands
""""""""""""""""

:doc:`fix nvt <fix_nh>`, :doc:`fix nve_asphere <fix_nve_asphere>`, :doc:`fix npt_asphere <fix_npt_asphere>`, :doc:`fix_modify <fix_modify>`

Default
"""""""

none
