\(\renewcommand{\AA}{\text{Å}}\)

fix_modify AtC computes command

Syntax

fix_modify <AtC fixID> computes <add|delete> <per-atom compute-ID> <volume|number>

  • AtC fixID = ID of fix atc instance

  • computes = name of the AtC sub-command

  • add or delete = add or delete the calculation of an equivalent continuum field for the specified per-atom compute as volume or number density quantity

  • per-atom compute-ID = ID of a per-atom compute; fields can be calculated for all per-atom computes available in LAMMPS

  • volume or number = select whether the created field is a per-unit-volume quantity or a per-atom quantity as weighted by kernel functions

Examples

compute virial all stress/atom
fix_modify AtC computes add virial volume
fix_modify AtC computes delete virial

compute centrosymmetry all centro/atom
fix_modify AtC computes add centrosymmetry number

Description

Calculates continuum fields corresponding to specified per-atom computes created by LAMMPS.

Restrictions

Must be used with fix atc hardy. The per-atom compute must be specified before the corresponding continuum field can be requested.

Default

None.