\(\renewcommand{\AA}{\text{Å}}\)
compute dpd command
Syntax
compute ID group-ID dpd
ID, group-ID are documented in compute command
dpd = style name of this compute command
Examples
compute 1 all dpd
Description
Define a computation that accumulates the total internal conductive energy (\(U^{\text{cond}}\)), the total internal mechanical energy (\(U^{\text{mech}}\)), the total chemical energy (\(U^\text{chem}\)) and the harmonic average of the internal temperature (\(\theta_\text{avg}\)) for the entire system of particles. See the compute dpd/atom command if you want per-particle internal energies and internal temperatures.
The system internal properties are computed according to the following relations:
where \(N\) is the number of particles in the system.
Output info
This compute calculates a global vector of length 5 (\(U^\text{cond}\), \(U^\text{mech}\), \(U^\text{chem}\), \(\theta_\text{avg}\), \(N\)), which can be accessed by indices 1 through 5. See the Howto output page for an overview of LAMMPS output options.
The vector values will be in energy and temperature units.
Restrictions
This command is part of the DPD-REACT package. It is only enabled if LAMMPS was built with that package. See the Build package page for more info.
This command also requires use of the atom_style dpd command.
Default
none
(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).