\(\renewcommand{\AA}{\text{Å}}\)

fix_modify AtC on_the_fly command

Syntax

fix_modify <AtC fixID> on_the_fly <bond|kernel> <on|off>

• AtC fixID = ID of fix atc instance

• on_the_fly = name of the AtC sub-command

• bond or kernel = specifies on-the-fly calculation of bond or kernel matrix elements

• on or off = activate or discontinue on-the-fly mode

Examples

fix_modify AtC on_the_fly bond on
fix_modify AtC on_the_fly kernel
fix_modify AtC on_the_fly kernel off

Description

Overrides normal mode of pre-calculating and storing bond pair-to-node a nd kernel atom-to-node matrices. If activated, it will calculate elements of these matrices during repeated calls of field computations (i.e. “on-the-fly”) and not store them for future use. The on flag is optional - if omitted, on_the_fly will be activated for the specified matrix. Can be deactivated using the off flag.

Restrictions

Must be used with fix atc hardy.

Related AtC commands

• fix_modify AtC command overview

Default

By default, on-the-fly calculation is not active (i.e. off). However, THE code does a memory allocation check to determine if it can store all needed bond and kernel matrix elements. If this allocation fails, on-the-fly will be activated.