compute dpd/atom command

Syntax

compute ID group-ID dpd/atom
  • ID, group-ID are documented in compute command
  • dpd/atom = style name of this compute command

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 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 for an overview of LAMMPS output options.

The per-particle array values will be in energy (u_cond, u_mech) and temperature (dpdTheta) units.

Restrictions

The compute dpd/atom is only available if LAMMPS is built with the USER-DPD package.