Homec4science
Diffusion lammps (master) Browse

lammps/doc/_sources/compute_temp_deform_eff.txt
9cf43f2a0b7fmaster

Last Change
Raw File

compute_temp_deform_eff.txt
View Options

.. 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/eff <fix_deform_eff>` 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>`,
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 :ref:`this section <howto_15>` 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 :ref:`Making LAMMPS <start_3>` section for more info.
Related commands
""""""""""""""""
:doc:`compute temp/ramp <compute_temp_ramp>`, :doc:`fix deform/eff <fix_deform_eff>`, :doc:`fix nvt/sllod/eff <fix_nvt_sllod_eff>`
**Default:** none
.. _lws: http://lammps.sandia.gov
.. _ld: Manual.html
.. _lc: Section_commands.html#comm
c4science · Help