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lammps/doc/src/compute_dpd_atom.txt
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compute_dpd_atom.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/atom command :h3
[Syntax:]
compute ID group-ID dpd/atom :pre
ID, group-ID are documented in "compute"_compute.html command
dpd/atom = style name of this compute command :ul
[Examples:]
compute 1 all dpd/atom
[Description:]
Define a computation that accesses the per-particle internal
conductive energy (u_cond), internal mechanical energy (u_mech),
internal chemical energy (u_chem) and
internal temperatures (dpdTheta) for each particle in a group. See
the "compute dpd"_compute_dpd.html command if you want the total
internal conductive energy, the total internal mechanical energy, the
total chemical energy and
average internal temperature of the entire system or group of dpd
particles.
[Output info:]
This compute calculates a per-particle array with 4 columns (u_cond,
u_mech, u_chem, dpdTheta), which can be accessed by indices 1-4 by any command
that uses per-particle values from a compute as input. See
"Section_howto15"_Section_howto.html#howto_15 for an overview of
LAMMPS output options.
The per-particle array values will be in energy (u_cond, u_mech, u_chem)
and temperature (dpdTheta) "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:]
"dump custom"_dump.html, "compute dpd"_compute_dpd.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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