67 lines
1.9 KiB
Plaintext
67 lines
1.9 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Commands_all.html)
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:line
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compute dpd/atom command :h3
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[Syntax:]
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compute ID group-ID dpd/atom :pre
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ID, group-ID are documented in "compute"_compute.html command
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dpd/atom = style name of this compute command :ul
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[Examples:]
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compute 1 all dpd/atom
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[Description:]
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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),
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internal chemical energy (u_chem) and
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internal temperatures (dpdTheta) for each particle in a group. See
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the "compute dpd"_compute_dpd.html command if you want the total
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internal conductive energy, the total internal mechanical energy, the
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total chemical 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 4 columns (u_cond,
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u_mech, u_chem, dpdTheta), which can be accessed by indices 1-4 by any
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command that uses per-particle values from a compute as input. See
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the "Howto output"_Howto_output.html doc page 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, u_chem)
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and temperature (dpdTheta) "units"_units.html.
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[Restrictions:]
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This command is part of the USER-DPD package. It is only enabled if
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LAMMPS was built with that package. See the "Build
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package"_Build_package.html doc page for more info.
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This command also requires use of the "atom_style dpd"_atom_style.html
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command.
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[Related commands:]
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"dump custom"_dump.html, "compute dpd"_compute_dpd.html
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[Default:] none
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:line
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:link(Larentzos2)
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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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