fix_modify AtC fields command¶
Syntax¶
fix_modify <AtC fixID> fields <all|none>
fix_modify <AtC fixID> fields <add|delete> <list_of_fields>
AtC fixID = ID of fix atc instance
fields = name of the AtC sub-command
all or none = output all or no fields
add or delete = add or delete 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 fields add velocity temperature
Description¶
Allows modification of the fields calculated and output by the AtC transfer class. The commands are cumulative, e.g.:
fix_modify AtC fields none
fix_modify AtC fields add velocity temperature
will only output the velocity and temperature fields.
Restrictions¶
Must be used with fix atc hardy. Currently, the stress and heat flux formulas are only correct for central force potentials, e.g. Lennard-Jones and EAM but not Stillinger-Weber.
Default¶
By default, no fields are output.