Syntax:
compute ID group-ID pair pstyle
Examples:
compute 1 all pair gauss compute 1 all pair reax
Description:
Define a computation that extracts additional values calculated by a pair style, sums them across processors, and makes them accessible for output or further processing by other commands. The group specified for this command is ignored.
The specified pstyle must be a pair style that produces additional values. If a hybrid pair style is used, then pstyle should be the name of a sub-style.
All pair styles tally a potential energy, which is accessed by the compute pe and compute pe/atom commands. Some pair styles tally one or more additional values, such as a breakdown of the total pair potential energy into sub-categories. See the doc page for individual pair styles for info on these values.
The compute pair command lets you access this data as a global vector of values and then use other output options that work with compute commands to see or use the values.
Output info:
This compute calculates a global vector of length >= 1, as determined by the pair style. These values can be used by any command that uses global vector values from a compute as input. See this section for an overview of LAMMPS output options.
The vector values calculated by this compute are "extensive". They are in whatever units the pair style produces.
Restrictions: none
Related commands:
Default: none