four more subcommands converted (4df25d9c) · Commits · 郑智淋 / lammps

doc/src/atc_boundary_type.rst

0 → 100644

+38 −0

Original line number	Diff line number	Diff line
		.. index:: fix_modify AtC boundary type

		fix_modify AtC boundary type command
		=============================================

		Syntax
		""""""

		.. parsed-literal::

		fix_modify <AtC fixID> boundary type <atom-type-id>

		* AtC fixID = ID of :doc:`fix atc <fix_atc>` instance
		* boundary type = name of the AtC sub-command
		* atom-type-id = type id for atoms that represent a fictitious boundary internal to the FE mesh


		Examples
		""""""""

		.. code-block:: LAMMPS

		fix_modify AtC boundary type ghost_atoms

		Description
		"""""""""""

		Command to define the atoms that represent the ficticious boundary internal to the FE mesh. For fully overlapped MD/FE domains with periodic boundary conditions no boundary atoms should be defined.

		Restrictions
		""""""""""""

		None.

		Default
		"""""""

		None.

0 → 100644

+44 −0

Original line number	Diff line number	Diff line
		.. index:: fix_modify AtC extrinsic electron_integration

		fix_modify AtC extrinsic electron_integration command
		=====================================================

		Syntax
		""""""

		.. parsed-literal::

		fix_modify <AtC fixID> extrinsic electron_integration <integration_type> [<num_subcyle_steps>]

		* AtC fixID = ID of :doc:`fix atc <fix_atc>` instance
		* extrinsic electron_integration = name of the AtC sub-command
		* integration\_type = explicit or implicit or steadydescriptor
		* num\_subcycle\_steps = number of subcycle steps for the electron time integration (optional)


		Examples
		""""""""

		.. code-block:: LAMMPS

		fix_modify AtC extrinsic electron_integration implicit
		fix_modify AtC extrinsic electron_integration explicit 100

		Description
		"""""""""""

		Switches between integration schemes for the electron temperature. The
		number of subcyling steps used to integrate the electron temperature for
		one LAMMPS timestep can be manually adjusted to capture fast electron
		dynamics.

		Restrictions
		""""""""""""

		For use only with the two\_temperature type of the AtC fix (see
		:doc:`fix atc <fix_atc>` command)

		Default
		"""""""

		implicit and subcycle\_steps = 1

0 → 100644

+41 −0

Original line number	Diff line number	Diff line
		.. index:: fix_modify AtC internal_quadrature

		fix_modify AtC internal_quadrature command
		==========================================

		Syntax
		""""""

		.. parsed-literal::

		fix_modify <AtC fixID> internal_quadrature <on\|off> [region]

		* AtC fixID = ID of :doc:`fix atc <fix_atc>` instance
		* internal_quadrature = name of the AtC sub-command
		* on or off = select whether internal quadrature is enabled or not
		* region = treat finite elements as within MD region (optional)


		Examples
		""""""""

		.. code-block:: LAMMPS

		fix_modify AtC internal_quadrature off

		Description
		"""""""""""

		Command to use or not use atomic quadrature on internal elements fully
		filled with atoms. By turning the internal quadrature off these elements
		do not contribute to the governing PDE and the fields at the internal
		nodes follow the weighted averages of the atomic data.

		Optional region tag specifies which finite element nodes will be treated
		as being within the MD region. This option is only valid with
		internal_quadrature off.

		Default
		"""""""

		on.

+2 −2

Original line number	Diff line number	Diff line
		@@ -36,8 +36,8 @@ Only viable for rectangular grids.
		Related AtC commands
		""""""""""""""""""""

		:doc:`fix_modify AtC mesh delete_elements <atc_mesh_delete_elements>`
		:doc:`fix_modify AtC mesh nodeset_to_elementset <atc_mesh_nodeset_to_elementset>`
		- :doc:`fix_modify AtC mesh delete_elements <atc_mesh_delete_elements>`
		- :doc:`fix_modify AtC mesh nodeset_to_elementset <atc_mesh_nodeset_to_elementset>`

		Default
		"""""""

+2 −2

Original line number	Diff line number	Diff line
		@@ -34,8 +34,8 @@ None.
		Related AtC commands
		""""""""""""""""""""

		:doc:`fix_modify AtC mesh create_elementset <atc_mesh_create_elementset>`
		:doc:`fix_modify AtC mesh nodeset_to_elementset <atc_mesh_nodeset_to_elementset>`
		- :doc:`fix_modify AtC mesh create_elementset <atc_mesh_create_elementset>`
		- :doc:`fix_modify AtC mesh nodeset_to_elementset <atc_mesh_nodeset_to_elementset>`

		Default
		"""""""