\(\renewcommand{\AA}{\text{Å}}\)

atom command

Syntax

compute ID group-ID edpd/temp/atom

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

Examples

compute 1 all edpd/temp/atom

Description

Define a computation that calculates the per-atom temperature for each eDPD particle in a group.

The temperature is a local temperature derived from the internal energy of each eDPD particle based on the local equilibrium hypothesis. For more details please see (Espanol1997) and (Li2014).

Output info

This compute calculates a per-atom vector, which can be accessed by any command that uses per-atom values from a compute as input. See the Howto output page for an overview of LAMMPS output options.

The per-atom vector values will be in temperature units.

Restrictions

This compute is part of the DPD-MESO package. It is only enabled if LAMMPS was built with that package. See the Build package page for more info.

Default

none

(Espanol1997) Espanol, Europhys Lett, 40(6): 631-636 (1997). DOI: 10.1209/epl/i1997-00515-8

(Li2014) Li, Tang, Lei, Caswell, Karniadakis, J Comput Phys, 265: 113-127 (2014). DOI: 10.1016/j.jcp.2014.02.003.