fix_modify AtC time_integration command

Syntax

fix_modify <AtC fixID> time_integration <descriptor>
  • AtC fixID = ID of fix atc instance

  • time_integration = name of the AtC sub-command

  • descriptor = gear or fractional_step or verlet

Examples

fix_modify AtC time_integration fractional_step

Description

Command to select the thermal or momentum time integration.


Options for thermal time integration:

gear

atomic velocity update with second order Verlet, nodal temperature update with third or fourth order Gear, thermostats based on controlling power

fractional_step

atomic velocity update with second order Verlet, mixed nodal temperature update, 3/4 Gear for continuum and 2 Verlet for atomic contributions, thermostats based on controlling discrete energy changes


Options for momentum time integration:

verlet

atomic velocity update with second order Verlet, nodal temperature update with second order Verlet, kinetostats based on controlling force

fractional_step

atomic velocity update with second order Verlet, mixed nodal momentum update, second order Verlet for continuum and exact second order Verlet for atomic contributions, kinetostats based on controlling discrete momentum changes

gear

atomic velocity update with second order Verlet, nodal temperature update with third or fourth order Gear, kinetostats based on controlling power.


Restrictions

None.

Default

None.