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_cond), the total internal mechanical energy (U_mech), the total chemical energy (U_chem) and the harmonic average of the internal temperature (dpdTheta) 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_cond, U_mech, U_chem, dpdTheta, N_particles), which can be accessed by indices 1-5. See this section for an overview of LAMMPS output options.
The vector values will be in energy and temperature units.
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 for more info.
This command also requires use of the atom_style dpd command.