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lammps/doc/_sources/compute_dpd.txt
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compute_dpd.txt
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.. index:: compute dpd
compute dpd command
===================
Syntax
""""""
.. parsed-literal::
compute ID group-ID dpd
* ID, group-ID are documented in :doc:`compute <compute>` command
* dpd = style name of this compute command
Examples
""""""""
.. parsed-literal::
compute 1 all dpd
Description
"""""""""""
Define a computation that accumulates the total internal conductive
energy (U_cond), the total internal mechanical energy (U_mech), the
total internal energy (U) and the *harmonic* average of the internal
temperature (dpdTheta) for the entire system of particles. See the
:doc:`compute dpd/atom <compute_dpd_atom>` command if you want
per-particle internal energies and internal temperatures.
The system internal properties are computed according to the following
relations:
.. image:: Eqs/compute_dpd.jpg
:align: center
where N is the number of particles in the system
----------
**Output info:**
This compute calculates a global vector of length 5 (U_cond, U_mech,
U, dpdTheta, N_particles), which can be accessed by indices 1-5. See
:ref:`this section <howto_15>` for an overview of LAMMPS
output options.
The vector values will be in energy and temperature :doc:`units <units>`.
Restrictions
""""""""""""
The compute *dpd* is only available if LAMMPS is built with the
USER-DPD package and requires the :doc:`atom_style dpd <atom_style>`.
Related commands
""""""""""""""""
:doc:`compute dpd/atom <compute_dpd_atom>`,
:doc:`thermo_style <thermo_style>`
**Default:** none
----------
.. _Larentzos:
**(Larentzos)** J.P. Larentzos, J.K. Brennan, J.D. Moore, and
W.D. Mattson, "LAMMPS Implementation of Constant Energy Dissipative
Particle Dynamics (DPD-E)", ARL-TR-6863, U.S. Army Research
Laboratory, Aberdeen Proving Ground, MD (2014).
.. _lws: http://lammps.sandia.gov
.. _ld: Manual.html
.. _lc: Section_commands.html#comm
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