.. index:: compute ke/eff

compute ke/eff command
======================

Syntax
""""""

.. parsed-literal::

   compute ID group-ID ke/eff

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

Examples
""""""""

.. code-block:: LAMMPS

   compute 1 all ke/eff

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

Define a computation that calculates the kinetic energy of motion of a
group of eFF particles (nuclei and electrons), as modeled with the
:doc:`electronic force field <pair_eff>`.

The kinetic energy for each nucleus is computed as :math:`\frac{1}{2} m
v^2` and the kinetic energy for each electron is computed as
:math:`\frac{1}{2}(m_e v^2 + \frac{3}{4} m_e s^2)`, where *m*
corresponds to the nuclear mass, :math:`m_e` to the electron mass, *v*
to the translational velocity of each particle, and *s* to the radial
velocity of the electron, respectively.

There is a subtle difference between the quantity calculated by this
compute and the kinetic energy calculated by the *ke* or *etotal*
keyword used in thermodynamic output, as specified by the
:doc:`thermo_style <thermo_style>` command.  For this compute, kinetic
energy is "translational" and "radial" (only for electrons) kinetic
energy, calculated by the simple formula above.  For thermodynamic
output, the *ke* keyword infers kinetic energy from the temperature of
the system with :math:`\frac{1}{2} k_B T` of energy for each degree of
freedom.  For the eFF temperature computation via the :doc:`compute
temp_eff <compute_temp_eff>` command, these are the same.  But
different computes that calculate temperature can subtract out different
non-thermal components of velocity and/or include other degrees of
freedom.

.. warning::

   The temperature in eFF models should be monitored via
   the :doc:`compute temp/eff <compute_temp_eff>` command, which can be
   printed with thermodynamic output by using the
   :doc:`thermo_modify <thermo_modify>` command, as shown in the following
   example:

.. code-block:: LAMMPS

   compute         effTemp all temp/eff
   thermo_style    custom step etotal pe ke temp press
   thermo_modify   temp effTemp

See :doc:`compute temp/eff <compute_temp_eff>`.

Output info
"""""""""""

This compute calculates a global scalar (the KE).  This value can be
used by any command that uses a global scalar value from a compute as
input.  See the :doc:`Howto output <Howto_output>` page for an
overview of LAMMPS output options.

The scalar value calculated by this compute is "extensive".  The
scalar value will be in energy :doc:`units <units>`.

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

This compute 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.

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

none


Default
"""""""

none
