\(\renewcommand{\AA}{\text{Å}}\)
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.