forked from lijiext/lammps
72 lines
1.9 KiB
Plaintext
72 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 command :h3
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[Syntax:]
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compute ID group-ID dpd :pre
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ID, group-ID are documented in "compute"_compute.html command
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dpd = style name of this compute command :ul
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[Examples:]
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compute 1 all dpd :pre
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[Description:]
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Define a computation that accumulates the total internal conductive
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energy (U_cond), the total internal mechanical energy (U_mech), the
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total chemical energy (U_chem) and the {harmonic} average of the internal
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temperature (dpdTheta) for the entire system of particles. See the
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"compute dpd/atom"_compute_dpd_atom.html command if you want
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per-particle internal energies and internal temperatures.
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The system internal properties are computed according to the following
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relations:
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:c,image(Eqs/compute_dpd.jpg)
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where N is the number of particles in the system
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:line
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[Output info:]
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This compute calculates a global vector of length 5 (U_cond, U_mech,
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U_chem, dpdTheta, N_particles), which can be accessed by indices 1-5.
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See the "Howto output"_Howto_output.html doc page for an overview of
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LAMMPS output options.
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The vector values will be in energy and temperature "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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"compute dpd/atom"_compute_dpd_atom.html,
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"thermo_style"_thermo_style.html
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[Default:] none
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:line
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:link(Larentzos1)
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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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