fix_modify AtC time_integration (thermal)

syntax

fix_modify AtC time_integration <descriptor>

• descriptor (string) = time integration type
  

various time integration methods for the finite elements

description

gear - atomic velocity update with 2nd order Verlet, nodal temperature update with 3rd or 4th order Gear, thermostats based on controlling power
fractional_step - atomic velocity update with 2nd order Verlet, mixed nodal temperature update, 3/4 Gear for continuum and 2 Verlet for atomic contributions, thermostats based on controlling discrete energy changes

examples

fix_modify atc time_integration gear
fix_modify atc time_integration fractional_step

description

related

see fix atc command

default

none