\(\renewcommand{\AA}{\text{Å}}\)
fix_modify AtC rates command
Syntax
fix_modify <AtC fixID> rates <add|delete> <list_of_fields>
AtC fixID = ID of fix atc instance
rates = name of the AtC sub-command
add or delete = select whether to add or delete calculation of rates for the listed output fields
list_of_fields = one or more of the fields listed below:
density : mass per unit volume
displacement : displacement vector
momentum : momentum per unit volume
velocity : defined by momentum divided by density
projected_velocity : simple kernel estimation of atomic velocities
temperature : temperature derived from the relative atomic kinetic energy
kinetic_temperature : temperature derived from the full kinetic energy
number_density : simple kernel estimation of number of atoms per unit volume
stress : Cauchy stress tensor for eulerian analysis (atom_element_map), or first Piola-Kirchhoff stress tensor for lagrangian analysis
transformed_stress : first Piola-Kirchhoff stress tensor for eulerian analysis (atom_element_map), or Cauchy stress tensor for lagrangian analysis
heat_flux : spatial heat flux vector for eulerian, or referential heat flux vector for lagrangian
potential_energy : potential energy per unit volume
kinetic_energy : kinetic energy per unit volume
thermal_energy : thermal energy (kinetic energy - continuum kinetic energy) per unit volume
internal_energy : total internal energy (potential + thermal) per unit volume
energy : total energy (potential + kinetic) per unit volume
number_density : number of atoms per unit volume
eshelby_stress : configurational stress (energy-momentum) tensor defined by [Eshelby]
vacancy_concentration : volume fraction of vacancy content
type_concentration : volume fraction of a specific atom type
Examples
fix_modify AtC rates add temperature velocity stress
fix_modify AtC rates delete stress
Description
Requests calculation and output of rates (time derivatives) of the fields from the AtC transfer class. For Eulerian analysis (see fix_modify AtC atom_element_map) these rates are the partial time derivatives of the nodal fields, not the full (material) time derivatives.
Restrictions
Must be used with fix atc hardy.
Default
None.