77 lines
2.0 KiB
ReStructuredText
77 lines
2.0 KiB
ReStructuredText
.. index:: compute dpd/atom
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compute dpd/atom command
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========================
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Syntax
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""""""
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.. parsed-literal::
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compute ID group-ID dpd/atom
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* ID, group-ID are documented in :doc:`compute <compute>` command
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* dpd/atom = style name of this compute command
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Examples
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""""""""
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.. code-block:: LAMMPS
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compute 1 all dpd/atom
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Description
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"""""""""""
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Define a computation that accesses the per-particle internal
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conductive energy (:math:`u^{cond}`), internal mechanical
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energy (:math:`u^{mech}`), internal chemical energy (:math:`u^{chem}`)
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and internal temperatures (:math:`\theta`) for each particle in a group.
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See the :doc:`compute dpd <compute_dpd>` command if you want the total
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internal conductive energy, the total internal mechanical energy, the
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total chemical energy and
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average internal temperature of the entire system or group of dpd
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particles.
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Output info
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"""""""""""
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This compute calculates a per-particle array with 4 columns (:math:`u^{cond}`,
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:math:`u^{mech}`, :math:`u^{chem}`, :math:`\theta`), which can be accessed
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by indices 1-4 by any
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command that uses per-particle values from a compute as input. See
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the :doc:`Howto output <Howto_output>` doc page for an overview of
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LAMMPS output options.
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The per-particle array values will be in energy (:math:`u^{cond}`,
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:math:`u^{mech}`, :math:`u^{chem}`)
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and temperature (:math:`theta`) :doc:`units <units>`.
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Restrictions
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""""""""""""
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This command is part of the USER-DPD package. It is only enabled if
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LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
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This command also requires use of the :doc:`atom_style dpd <atom_style>`
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command.
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Related commands
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""""""""""""""""
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:doc:`dump custom <dump>`, :doc:`compute dpd <compute_dpd>`
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Default
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"""""""
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none
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----------
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.. _Larentzos2:
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**(Larentzos)** J.P. Larentzos, J.K. Brennan, J.D. Moore, and
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W.D. Mattson, "LAMMPS Implementation of Constant Energy Dissipative
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Particle Dynamics (DPD-E)", ARL-TR-6863, U.S. Army Research
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Laboratory, Aberdeen Proving Ground, MD (2014).
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