.. index:: compute temp/deform/eff

compute temp/deform/eff command
===============================

Syntax
""""""


.. parsed-literal::

   compute ID group-ID temp/deform/eff

* ID, group-ID are documented in :doc:`compute <compute>` command
* temp/deform/eff = style name of this compute command

Examples
""""""""


.. parsed-literal::

   compute myTemp all temp/deform/eff

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

Define a computation that calculates the temperature of a group of
nuclei and electrons in the :doc:`electron force field <pair_eff>`
model, after subtracting out a streaming velocity induced by the
simulation box changing size and/or shape, for example in a
non-equilibrium MD (NEMD) simulation.  The size/shape change is
induced by use of the :doc:`fix deform <fix_deform>` command.  A
compute of this style is created by the :doc:`fix nvt/sllod/eff <fix_nvt_sllod_eff>` command to compute the thermal
temperature of atoms for thermostatting purposes.  A compute of this
style can also be used by any command that computes a temperature,
e.g. :doc:`thermo\_modify <thermo_modify>`, :doc:`fix npt/eff <fix_nh_eff>`,
etc.

The calculation performed by this compute is exactly like that
described by the :doc:`compute temp/deform <compute_temp_deform>`
command, except that the formula for the temperature includes the
radial electron velocity contributions, as discussed by the :doc:`compute temp/eff <compute_temp_eff>` command.  Note that only the
translational degrees of freedom for each nuclei or electron are
affected by the streaming velocity adjustment.  The radial velocity
component of the electrons is not affected.

**Output info:**

This compute calculates a global scalar (the temperature) and a global
vector of length 6 (KE tensor), which can be accessed by indices 1-6.
These values can be used by any command that uses global scalar or
vector values from a compute as input.  See the :doc:`Howto output <Howto_output>` doc page for an overview of LAMMPS output
options.

The scalar value calculated by this compute is "intensive".  The
vector values are "extensive".

The scalar value will be in temperature :doc:`units <units>`.  The
vector values will be in energy :doc:`units <units>`.

Restrictions
""""""""""""


This compute is part of the USER-EFF package.  It is only enabled if
LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.

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

:doc:`compute temp/ramp <compute_temp_ramp>`, :doc:`fix deform <fix_deform>`,
:doc:`fix nvt/sllod/eff <fix_nvt_sllod_eff>`

**Default:** none


.. _lws: http://lammps.sandia.gov
.. _ld: Manual.html
.. _lc: Commands_all.html
