\(\renewcommand{\AA}{\text{Å}}\)

fix_modify AtC internal_quadrature command

Syntax

fix_modify <AtC fixID> internal_quadrature <on|off> [region]

  • AtC fixID = ID of fix atc instance

  • internal_quadrature = name of the AtC sub-command

  • on or off = select whether internal quadrature is enabled or not

  • region = treat finite elements as within MD region (optional)

Examples

fix_modify AtC internal_quadrature off

Description

Command to use or not use atomic quadrature on internal elements fully filled with atoms. By turning the internal quadrature off these elements do not contribute to the governing PDE and the fields at the internal nodes follow the weighted averages of the atomic data.

Optional region tag specifies which finite element nodes will be treated as being within the MD region. This option is only valid with internal_quadrature off.

Default

on.