55 lines
1.5 KiB
ReStructuredText
55 lines
1.5 KiB
ReStructuredText
.. index:: fix_modify AtC computes
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fix_modify AtC computes command
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===============================
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Syntax
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""""""
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.. code-block:: LAMMPS
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fix_modify <AtC fixID> computes <add|delete> <per-atom compute-ID> <volume|number>
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* AtC fixID = ID of :doc:`fix atc <fix_atc>` instance
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* computes = name of the AtC sub-command
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* *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
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* per-atom compute-ID = ID of a per-atom compute; fields can be calculated for all per-atom computes available in LAMMPS
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* *volume* or *number* = select whether the created field is a per-unit-volume quantity or a per-atom quantity as weighted by kernel functions
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Examples
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""""""""
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.. code-block:: LAMMPS
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compute virial all stress/atom
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fix_modify AtC computes add virial volume
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fix_modify AtC computes delete virial
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compute centrosymmetry all centro/atom
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fix_modify AtC computes add centrosymmetry number
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Description
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"""""""""""
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Calculates continuum fields corresponding to specified per-atom
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:doc:`computes <compute>` created by LAMMPS.
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Restrictions
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""""""""""""
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Must be used with :doc:`fix atc hardy <fix_atc>`. The per-atom compute
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must be specified before the corresponding continuum field can be
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requested.
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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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- :doc:`fix_modify AtC fields <atc_hardy_fields>`
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- :doc:`compute <compute>`
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Default
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"""""""
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None.
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