forked from lijiext/lammps
61 lines
1.7 KiB
Plaintext
61 lines
1.7 KiB
Plaintext
"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) 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, and
|
|
average internal temperature of the entire system or group of dpd
|
|
particles.
|
|
|
|
[Output info:]
|
|
|
|
This compute calculates a per-particle array with 3 columns (u_cond,
|
|
u_mech, dpdTheta), which can be accessed by indices 1-3 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) and
|
|
temperature (dpdTheta) "units"_units.html.
|
|
|
|
[Restrictions:]
|
|
|
|
The compute {dpd/atom} is only available if LAMMPS is built with the
|
|
USER-DPD package.
|
|
|
|
[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).
|