next batch of converted files

.. code-block:: LAMMPS

.. code-block:: LAMMPS

   fix_modify atc atom_element_map eulerian 100

   fix_modify AtC atom_element_map eulerian 100

Description

Description

"""""""""""

"""""""""""

.. index:: fix_modify AtC atom_weight

fix_modify AtC atom_weight command

==================================

Syntax

""""""

.. parsed-literal::

   fix_modify <AtC fixID> atom_weight <method> <args>

* AtC fixID = ID of :doc:`fix atc <fix_atc>` instance

* atom_weight = name of the AtC sub-command

* method = *constant* or *lattice* or *element* or *region* or *group* or *read_in*

  - *constant* <group-ID> <value>: atoms in specified group are assigned the constant value given

  - *lattice*\ : volume per atom for specified lattice type (e.g. fcc) and parameter

  - *element*\ : element volume divided among atoms within element

  - *region*\ : volume per atom determined based on the atom count in the MD regions and their volumes. Note: meaningful only if atoms completely fill all the regions.

  - *group*\ : volume per atom determined based on the atom count in a group and its volume

  - *node*\ : (undocumented)

  - *node_element*\ : (undocumented)

  - *read_in*\ <filename>: list of values for atoms are read-in from specified file

Examples

""""""""

.. code-block:: LAMMPS

   fix_modify AtC atom_weight constant myatoms 11.8

   fix_modify AtC atom_weight lattice

   fix_modify AtC atom_weight read-in atm_wt_file.txt

Description

"""""""""""

Command for assigning the value of atomic weights used for atomic

integration in atom-continuum coupled simulations.

Restrictions

""""""""""""

The use of the lattice option requires a lattice type and parameter is already specified.

Related AtC commands

""""""""""""""""""""

- :ref:`fix_modify AtC command overview <atc_fix_modify>`

Default

"""""""

*lattice*

.. index:: fix_modify AtC boundary_faceset

fix_modify AtC boundary_faceset command

=======================================

Syntax

""""""

.. parsed-literal::

   fix_modify <AtC fixID> boundary_faceset <is|add> <faceset_name>

* AtC fixID = ID of :doc:`fix atc <fix_atc>` instance

* boundary_faceset = name of the AtC sub-command

* *is* or *add* = select whether to select or add a faceset

* faceset_name = name of the faceset

Examples

""""""""

.. code-block:: LAMMPS

   fix_modify AtC boundary_faceset is obndy

Description

"""""""""""

This command species the faceset name when using a faceset to compute

the MD/FE boundary fluxes. The faceset must already exist.

Restrictions

""""""""""""

This is only valid when *fe_md_boundary* is set to *faceset*\ .

Related AtC commands

""""""""""""""""""""

- :ref:`fix_modify AtC command overview <atc_fix_modify>`

- :doc:`fix_modify AtC fe_md_boundary <atc_fe_md_boundary>`

- :doc:`fix_modify AtC mesh create_faceset box <atc_mesh_create_faceset_box>`

- :doc:`fix_modify AtC mesh create_faceset plane <atc_mesh_create_faceset_plane>`

  Default

"""""""

None.

.. index:: fix_modify AtC consistent_fe_initialization

fix_modify AtC consistent_fe_initialization command

===================================================

Syntax

""""""

.. parsed-literal::

   fix_modify <AtC fixID> consistent_fe_initialization <on|off>

* AtC fixID = ID of :doc:`fix atc <fix_atc>` instance

* consistent_fe_initialization = name of the AtC sub-command

* *on* or *off* = switch to activiate/deactiviate the initial setting of FE intrinsic field to match the projected MD field

Examples

""""""""

.. code-block:: LAMMPS

   fix_modify AtC consistent_fe_initialization on

Description

"""""""""""

Determines whether AtC initializes FE intrinsic fields (e.g.,

temperature) to match the projected MD values. This is particularly

useful for fully overlapping simulations.

Restrictions

""""""""""""

Can be used with: *thermal*, *two_temperature*.

Cannot be used with time filtering on.

Does not include boundary nodes.

Related AtC commands

""""""""""""""""""""

- :ref:`fix_modify AtC command overview <atc_fix_modify>`

Default

"""""""

Default is *off*

.. index:: fix_modify AtC fe_md_boundary

fix_modify AtC fe_md_boundary command

=====================================

Syntax

""""""

.. parsed-literal::

   fix_modify <AtC fixID> fe_md_boundary <faceset|interpolate|no_boundary>

* AtC fixID = ID of :doc:`fix atc <fix_atc>` instance

* fe_md_boundary = name of the AtC sub-command

* *faceset* or *interpolate* or *no_boundary*

Examples

""""""""

.. code-block:: LAMMPS

   fix_modify AtC fe_md_boundary interpolate

Description

"""""""""""

Specifies different methods for computing fluxes between between the MD

and FE integration regions.  Faceset defines a faceset separating the MD

and FE regions and uses finite element face quadrature to compute the

flux.  Interpolate uses a reconstruction scheme to approximate the flux,

which is more robust but less accurate if the MD/FE boundary does

correspond to a faceset.  No boundary results in no fluxes between the

systems being computed.

Restrictions

""""""""""""

If *faceset* is used, all the AtC non-boundary atoms must lie within and

completely fill the domain enclosed by the faceset.

Related AtC commands

""""""""""""""""""""

- :ref:`fix_modify AtC command overview <atc_fix_modify>`

- :doc:`fix_modify AtC mesh create_faceset box <atc_mesh_create_faceset_box>`

- :doc:`fix_modify AtC mesh create_faceset plane <atc_mesh_create_faceset_plane>`

Default

"""""""

*interpolate*