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lammps/doc/src/compute_dpd.txt
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
compute dpd command :h3
[Syntax:]
compute ID group-ID dpd :pre
ID, group-ID are documented in "compute"_compute.html command
dpd = style name of this compute command :ul
[Examples:]
compute 1 all dpd :pre
[Description:]
Define a computation that accumulates the total internal conductive
energy (U_cond), the total internal mechanical energy (U_mech), the
total chemical energy (U_chem) and the {harmonic} average of the internal
temperature (dpdTheta) for the entire system of particles. See the
"compute dpd/atom"_compute_dpd_atom.html command if you want
per-particle internal energies and internal temperatures.
The system internal properties are computed according to the following
relations:
:c,image(Eqs/compute_dpd.jpg)
where N is the number of particles in the system
:line
[Output info:]
This compute calculates a global vector of length 5 (U_cond, U_mech,
U_chem, dpdTheta, N_particles), which can be accessed by indices 1-5. See
"this section"_Section_howto.html#howto_15 for an overview of LAMMPS
output options.
The vector values will be in energy and temperature "units"_units.html.
[Restrictions:]
This command is part of the USER-DPD package. It is only enabled if
LAMMPS was built with that package. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.
This command also requires use of the "atom_style dpd"_atom_style.html
command.
[Related commands:]
"compute dpd/atom"_compute_dpd_atom.html,
"thermo_style"_thermo_style.html
[Default:] none
:line
:link(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).
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