51 lines
1.3 KiB
ReStructuredText
51 lines
1.3 KiB
ReStructuredText
.. index:: fix_modify AtC set reference_potential_energy
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fix_modify AtC set reference_potential_energy command
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=====================================================
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Syntax
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""""""
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.. parsed-literal::
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fix_modify <AtC fixID> set reference_potential_energy [<value|filename>]
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* AtC fixID = ID of :doc:`fix atc <fix_atc>` instance
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* set reference_potential_energy = name of the AtC sub-command
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* value = optional user specified zero point for PE in native LAMMPS energy units
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* filename = optional user specified string for file of nodal PE values to be read-in
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Examples
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""""""""
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.. code-block:: LAMMPS
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fix_modify AtC set reference_potential_energy
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fix_modify AtC set reference_potential_energy -0.05
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fix_modify AtC set reference_potential_energy myPEvalues
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Description
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"""""""""""
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Used to set various quantities for the post-processing algorithms. It
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sets the zero point for the potential energy density using the value
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provided for all nodes, or from the current configuration of the lattice
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if no value is provided, or values provided within the specified
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filename.
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Restrictions
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""""""""""""
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Must be used with :doc:`fix atc hardy <fix_atc>` or :doc:`fix atc field <fix_atc>`.
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Related AtC commands
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""""""""""""""""""""
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- :ref:`fix_modify AtC command overview <atc_fix_modify>`
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Default
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"""""""
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Defaults to the LAMMPS zero point i.e. isolated atoms.
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