61 lines
1.6 KiB
ReStructuredText
61 lines
1.6 KiB
ReStructuredText
.. index:: fix nve/awpmd
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fix nve/awpmd 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 ID group-ID nve/awpmd
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* ID, group-ID are documented in :doc:`fix <fix>` command
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* nve/awpmd = style name of this fix command
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Examples
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""""""""
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.. parsed-literal::
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fix 1 all nve/awpmd
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Description
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"""""""""""
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Perform constant NVE integration to update position and velocity for
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nuclei and electrons in the group for the :doc:`Antisymmetrized Wave Packet Molecular Dynamics <pair_awpmd>` model. V is volume; E is energy.
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This creates a system trajectory consistent with the microcanonical
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ensemble.
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The operation of this fix is exactly like that described by the :doc:`fix nve <fix_nve>` command, except that the width and width-velocity of
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the electron wave functions are also updated.
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----------
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**Restart, fix\_modify, output, run start/stop, minimize info:**
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No information about this fix is written to :doc:`binary restart files <restart>`. None of the :doc:`fix_modify <fix_modify>` options
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are relevant to this fix. No global or per-atom quantities are stored
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by this fix for access by various :doc:`output commands <Howto_output>`.
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No parameter of this fix can be used with the *start/stop* keywords of
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the :doc:`run <run>` command. This fix is not invoked during :doc:`energy minimization <minimize>`.
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Restrictions
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""""""""""""
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This fix is part of the USER-AWPMD package. It is only enabled if
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LAMMPS was built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
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Related commands
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""""""""""""""""
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:doc:`fix nve <fix_nve>`
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**Default:** none
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