diff --git a/doc/src/atc_hardy_computes.rst b/doc/src/atc_hardy_computes.rst new file mode 100644 index 0000000000..609740fe99 --- /dev/null +++ b/doc/src/atc_hardy_computes.rst @@ -0,0 +1,54 @@ +.. index:: fix_modify AtC computes + +fix_modify AtC computes command +=============================== + +Syntax +"""""" + +.. parsed-literal:: + + fix_modify computes + +* AtC fixID = ID of :doc:`fix atc ` instance +* computes = name of the AtC sub-command +* *add* or *delete* = add or delete the calculation of an equivalent continuum field for the specified per-atom compute as volume or number density quantity +* per-atom compute-ID = ID of a per-atom compute; fields can be calculated for all per-atom computes available in LAMMPS +* *volume* or *number* = select whether the created field is a per-unit-volume quantity or a per-atom quantity as weighted by kernel functions + +Examples +"""""""" + +.. code-block:: LAMMPS + + compute virial all stress/atom + fix_modify AtC computes add virial volume + fix_modify AtC computes delete virial + + compute centrosymmetry all centro/atom + fix_modify AtC computes add centrosymmetry number + +Description +""""""""""" + +Calculates continuum fields corresponding to specified per-atom +:doc:`computes ` created by LAMMPS. + +Restrictions +"""""""""""" + +Must be used with :doc:`fix atc hardy `. The per-atom compute +must be specified before the corresponding continuum field can be +requested. + +Related AtC commands +"""""""""""""""""""" + +- :ref:`fix_modify AtC command overview ` +- :doc:`fix_modify AtC fields ` +- :doc:`compute ` + +Default +""""""" + +None. diff --git a/doc/src/atc_hardy_fields.rst b/doc/src/atc_hardy_fields.rst new file mode 100644 index 0000000000..70f3360af8 --- /dev/null +++ b/doc/src/atc_hardy_fields.rst @@ -0,0 +1,86 @@ +.. index:: fix_modify AtC fields + +fix_modify AtC fields command +============================= + +Syntax +"""""" + +.. parsed-literal:: + + fix_modify fields + fix_modify fields + +* AtC fixID = ID of :doc:`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 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]_ + - vacancy_concentration : volume fraction of vacancy content + - type_concentration : volume fraction of a specific atom type + +Examples +"""""""" + +.. code-block:: LAMMPS + + 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.: + +.. code-block:: LAMMPS + + 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 :doc:`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. + +Related AtC commands +"""""""""""""""""""" + +- :ref:`fix_modify AtC command overview ` +- :doc:`fix_modify AtC gradients ` +- :doc:`fix_modify AtC rates ` +- :doc:`fix_modify AtC computes ` + + +Default +""""""" + +By default, no fields are output. + +References +"""""""""" + +.. [Eshelby] J.D. Eshelby, 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] diff --git a/doc/src/atc_hardy_gradients.rst b/doc/src/atc_hardy_gradients.rst new file mode 100644 index 0000000000..36fad76afe --- /dev/null +++ b/doc/src/atc_hardy_gradients.rst @@ -0,0 +1,74 @@ +.. index:: fix_modify AtC gradients + +fix_modify AtC gradients command +================================ + +Syntax +"""""" + +.. parsed-literal:: + + fix_modify gradients + +* AtC fixID = ID of :doc:`fix atc ` instance +* gradients = name of the AtC sub-command +* *add* or *delete* = select whether to add or delete calculation of gradients 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 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]_ + - vacancy_concentration : volume fraction of vacancy content + - type_concentration : volume fraction of a specific atom type + + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix_modify AtC gradients add temperature velocity stress + fix_modify AtC gradients delete velocity + + +Description +""""""""""" + +Requests calculation and output of gradients of the fields from the AtC +transfer class. These gradients will be with regard to spatial or +material coordinate for Eulerian or Lagrangian analysis, respectively, +as specified by :doc:`fix_modify AtC atom_element_map ` + + +Restrictions +"""""""""""" + +Must be used with :doc:`fix atc hardy `. + +Related AtC commands +"""""""""""""""""""" + +- :ref:`fix_modify AtC command overview ` +- :doc:`fix_modify AtC atom_element_map ` +- :doc:`fix_modify AtC fields ` +- :doc:`fix_modify AtC rates ` + +Default +""""""" + +None. diff --git a/doc/src/atc_hardy_kernel.rst b/doc/src/atc_hardy_kernel.rst new file mode 100644 index 0000000000..a52f2a9968 --- /dev/null +++ b/doc/src/atc_hardy_kernel.rst @@ -0,0 +1,64 @@ +.. index:: fix_modify AtC kernel + +fix_modify AtC kernel command +============================= + +Syntax +"""""" + +.. parsed-literal:: + + fix_modify kernel + +* AtC fixID = ID of :doc:`fix atc ` instance +* kernel = name of the AtC sub-command +* type = *step* or *cell* or *cubic_bar* or *cubic_cylinder* or + *cubic_sphere* or *quartic_bar* or *quartic_cylinder* or + *quartic_sphere* +* the following parameter(s) are required for each kernel: + + - *step* : + - *cell* : or + - *cubic_bar* : + - *cubic_cylinder* : + - *cubic_sphere* : + - *quartic_bar* : + - *quartic_cylinder* : + - *quartic_sphere* : + + + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix_modify AtC kernel cell 1.0 1.0 1.0 + fix_modify AtC kernel quartic_sphere 10.0 + + +Description +""""""""""" + +Sets the localization kernel type and parameters for :doc:`fix atc hardy `. + +Restrictions +"""""""""""" + +Must be used with :doc:`fix atc hardy `. For bar kernel types, +half-width oriented along x-direction. For cylinder kernel types, +cylindrical axis is assumed to be in z-direction. + +Related AtC commands +"""""""""""""""""""" + +- :ref:`fix_modify AtC command overview ` +- :doc:`fix_modify AtC fields ` +- :doc:`fix_modify AtC gradients ` +- :doc:`fix_modify AtC rates ` +- :doc:`fix_modify AtC computes ` + +Default +""""""" + +None. diff --git a/doc/src/atc_hardy_rates.rst b/doc/src/atc_hardy_rates.rst new file mode 100644 index 0000000000..890ada0c47 --- /dev/null +++ b/doc/src/atc_hardy_rates.rst @@ -0,0 +1,74 @@ +.. index:: fix_modify AtC rates + +fix_modify AtC rates command +================================ + +Syntax +"""""" + +.. parsed-literal:: + + fix_modify rates + +* AtC fixID = ID of :doc:`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 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]_ + - vacancy_concentration : volume fraction of vacancy content + - type_concentration : volume fraction of a specific atom type + + +Examples +"""""""" + +.. code-block:: LAMMPS + + 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 +:doc:`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 :doc:`fix atc hardy `. + +Related AtC commands +"""""""""""""""""""" + +- :ref:`fix_modify AtC command overview ` +- :doc:`fix_modify AtC atom_element_map ` +- :doc:`fix_modify AtC fields ` +- :doc:`fix_modify AtC fields ` + +Default +""""""" + +None. diff --git a/doc/src/fix_atc.rst b/doc/src/fix_atc.rst index cffbab3fc1..19e4cffbbb 100644 --- a/doc/src/fix_atc.rst +++ b/doc/src/fix_atc.rst @@ -206,11 +206,11 @@ conditions. *fix_modify* commands for post-processing: -* `fix_modify AtC kernel `_ -* `fix_modify AtC fields `_ -* `fix_modify AtC grdients `_ -* `fix_modify AtC rates `_ -* `fix_modify AtC computes `_ +* :doc:`fix_modify AtC kernel ` +* :doc:`fix_modify AtC fields ` +* :doc:`fix_modify AtC gradients ` +* :doc:`fix_modify AtC rates ` +* :doc:`fix_modify AtC computes ` * `fix_modify AtC on_the_fly `_ * `fix_modify AtC pair_interactions/bond_interactions `_ * `fix_modify AtC sample_frequency `_ diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 5639be11ea..0c7dfa9ba7 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -820,6 +820,8 @@ erotate Ertas ervel Espanol +Eshelby +eshelby eskm esu esub @@ -1166,6 +1168,8 @@ Hugoniot Hura hux hwloc +hx +hy hydrophobicity hydrostatic hydrostatically @@ -1175,6 +1179,7 @@ hyperdynamics hyperradius hyperspherical hysteretic +hz Ibanez ibar ibm