next batch of converted files. one more section to go. (55b5753e) · Commits · 郑智淋 / lammps

doc/src/atc_hardy_on_the_fly.rst

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	@@ -8,7 +8,7 @@ Syntax

	.. parsed-literal::		.. parsed-literal::

	fix_modify <AtC fixID> on_the_fly on_the_fly <bond\|kernel> <on\|off>		fix_modify <AtC fixID> on_the_fly <bond\|kernel> <on\|off>

	* AtC fixID = ID of :doc:`fix atc <fix_atc>` instance		* AtC fixID = ID of :doc:`fix atc <fix_atc>` instance
	* on_the_fly = name of the AtC sub-command		* on_the_fly = name of the AtC sub-command

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			.. index:: fix_modify AtC pair_interactions

			fix_modify AtC pair_interactions command
			========================================

			fix_modify AtC bond_interactions command
			========================================

			Syntax
			""""""

			.. parsed-literal::

			fix_modify <AtC fixID> pair_interactions <on\|off>
			fix_modify <AtC fixID> bond_interactions <on\|off>

			* AtC fixID = ID of :doc:`fix atc <fix_atc>` instance
			* pair_interactions or bond_interactions = name of the AtC sub-command
			* on or off = activate or deactivate

			Examples
			""""""""

			.. code-block:: LAMMPS

			fix_modify AtC pair_interactions off
			fix_modify AtC bond_interactions on

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

			Include bonds and/or pairs in stress and heat flux computations.

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

			None.

			Related AtC commands
			""""""""""""""""""""

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

			Default
			"""""""

			pair_interactions\ : on, bond_interactions\ : off

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			.. index:: fix_modify AtC sample_frequency

			fix_modify AtC sample_frequency command
			=======================================

			Syntax
			""""""

			.. parsed-literal::

			fix_modify <AtC fixID> sample_frequency <freq>

			* AtC fixID = ID of :doc:`fix atc <fix_atc>` instance
			* sample_frequency = name of the AtC sub-command
			* freq = frequency to sample fields in number of steps

			Examples
			""""""""

			.. code-block:: LAMMPS

			fix_modify AtC sample_frequency 10

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

			Specifies a frequency at which fields are computed for the case where
			time filters are being applied.

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

			Must be used with :doc:`fix atc hardy <fix_atc>` and is only relevant when time filters are being used.

			Related AtC commands
			""""""""""""""""""""

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

			Default
			"""""""

			None.

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			.. index:: fix_modify AtC set reference_potential_energy

			fix_modify AtC set reference_potential_energy command
			=====================================================

			Syntax
			""""""

			.. parsed-literal::

			fix_modify <AtC fixID> set reference_potential_energy [<value\|filename>]

			* AtC fixID = ID of :doc:`fix atc <fix_atc>` instance
			* set reference_potential_energy = name of the AtC sub-command
			* value = optional user specified zero point for PE in native LAMMPS energy units
			* filename = optional user specified string for file of nodal PE values to be read-in

			Examples
			""""""""

			.. code-block:: LAMMPS

			fix_modify AtC set reference_potential_energy
			fix_modify AtC set reference_potential_energy -0.05
			fix_modify AtC set reference_potential_energy myPEvalues

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

			Used to set various quantities for the post-processing algorithms. It
			sets the zero point for the potential energy density using the value
			provided for all nodes, or from the current configuration of the lattice
			if no value is provided, or values provided within the specified
			filename.

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

			Must be used with :doc:`fix atc hardy <fix_atc>` or :doc:`fix atc field <fix_atc>`.

			Related AtC commands
			""""""""""""""""""""

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

			Default
			"""""""

			Defaults to the LAMMPS zero point i.e. isolated atoms.

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	@@ -212,9 +212,9 @@ conditions.
	* :doc:`fix_modify AtC rates <atc_hardy_rates>`		* :doc:`fix_modify AtC rates <atc_hardy_rates>`
	* :doc:`fix_modify AtC computes <atc_hardy_computes>`		* :doc:`fix_modify AtC computes <atc_hardy_computes>`
	* :doc:`fix_modify AtC on_the_fly <atc_hardy_on_the_fly>`		* :doc:`fix_modify AtC on_the_fly <atc_hardy_on_the_fly>`
	* `fix_modify AtC pair_interactions/bond_interactions <USER/atc/man_pair_interactions.html>`_		* :doc:`fix_modify AtC pair/bond_interactions <atc_pair_interactions>`
	* `fix_modify AtC sample_frequency <USER/atc/man_sample_frequency.html>`_		* :doc:`fix_modify AtC sample_frequency <atc_sample_frequency>`
	* `fix_modify AtC set <USER/atc/man_set.html>`_		* :doc:`fix_modify AtC set <atc_set_reference_pe>`

	miscellaneous fix_modify commands:		miscellaneous fix_modify commands: