70 lines
2.0 KiB
ReStructuredText
70 lines
2.0 KiB
ReStructuredText
.. index:: compute pace/extrapolation
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compute pace/extrapolation command
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==================================
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Syntax
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""""""
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.. parsed-literal::
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compute ID all pace/extrapolation
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* ID is documented in :doc:`compute <compute>` command
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* pace/extrapolation = style name of this compute command
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Examples
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""""""""
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.. code-block:: LAMMPS
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compute pace_gamma all pace/extrapolation
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Description
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"""""""""""
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Define a computation that calculates both per-atom and per-structure extrapolation grades for PACE interatomic potential.
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Pair style :doc:`pair_style pace/extrapolation <pair_pace>` must be instantiated before.
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Extrapolation grades are computed by `pair_style pace/extrapolation` every *gamma_freq* steps (see :doc:`pair_style pace/extrapolation <pair_pace>`),
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but `compute pace/extrapolation` will invoke extra calculations with this pair style if necessary.
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For better performance, it is recommended to use the same values of *gamma_freq* and
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the frequency of compute style callers, i.e. `dump` or `thermo`.
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.. code-block:: LAMMPS
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compute pace_gamma all pace/extrapolation
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# per-structure extrapolation grade c_pace_gamma
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thermo_style custom step etotal temp press c_pace_gamma
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# per-atom extrapolation grade c_pace_gamma
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dump 1 all custom 100 my.dump id type mass x y z c_pace_gamma
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Output info
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"""""""""""
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This compute calculates both per-atom vector and per-structure scalar,
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which can be accessed by any command that uses per-atom and/or per-structure values from a compute as input.
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See the :doc:`Howto output <Howto_output>` page for an overview of
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LAMMPS output options.
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All values are unitless.
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Restrictions
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""""""""""""
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Pair style :doc:`pair_style pace/extrapolation <pair_pace>` must be instantiated before.
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group-ID always corresponds to the group atoms used by `pair_style pace/extrapolation` and by default is `all`.
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Related commands
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""""""""""""""""
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:doc:`pair_style pace/extrapolation <pair_pace>`, :doc:`dump custom <dump>`, :doc:`thermo custom <thermo>`
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Default
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"""""""
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`compute pace_gamma all pace/extrapolation`
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