mirror of https://github.com/lammps/lammps.git
74 lines
1.7 KiB
Plaintext
74 lines
1.7 KiB
Plaintext
.. 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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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 (u_cond), internal mechanical energy (u_mech) and
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internal temperatures (dpdTheta) for each particle in a group. See
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the :doc:`compute dpd <compute_dpd>` command if you want the total
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internal conductive energy, the total internal mechanical 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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This compute calculates a per-particle array with 3 columns (u_cond,
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u_mech, dpdTheta), which can be accessed by indices 1-3 by any command
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that uses per-particle values from a compute as input. See
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:ref:`Section_howto15 <howto_15>` for an overview of
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LAMMPS output options.
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The per-particle array values will be in energy (u_cond, u_mech) and
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temperature (dpdTheta) :doc:`units <units>`.
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Restrictions
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""""""""""""
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The compute *dpd/atom* is only available if LAMMPS is built with the
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USER-DPD package.
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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:** none
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----------
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.. _Larentzos:
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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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.. _lws: http://lammps.sandia.gov
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.. _ld: Manual.html
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.. _lc: Section_commands.html#comm
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