fix_modify AtC fields <all | none>
fix_modify AtC fields <add | delete> <list_of_fields>
- all | none (keyword) = output all or no fields
- add | delete (keyword) = add or delete the listed output fields
- fields (keyword) =
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 (as done by )
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 1st Piola-Kirchhoff stress tensor for lagrangian analysis
transformed_stress : 1st 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 [References: Philos. Trans. Royal Soc. London A, Math. Phys. Sci., Vol. 244, No. 877 (1951) pp. 87-112; J. Elasticity, Vol. 5, Nos. 3-4 (1975) pp. 321-335]
vacancy_concentration: volume fraction of vacancy content
type_concentration: volume fraction of a specific atom type
fix_modify AtC fields add velocity temperature
Allows modification of the fields calculated and output by the transfer class. The commands are cumulative, e.g.
fix_modify AtC fields none
followed by
fix_modify AtC fields add velocity temperature
will only output the velocity and temperature fields.
Must be used with the hardy/field type of AtC fix, see fix atc command. Currently, the stress and heat flux formulas are only correct for central force potentials, e.g. Lennard-Jones and EAM but not Stillinger-Weber.
See fix_modify AtC gradients , fix_modify AtC rates and fix_modify AtC computes
By default, no fields are output
