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Axel Kohlmeyer
2023-01-26 11:59:20 -05:00
parent b905f6a239
commit 210ec9d164
2 changed files with 24 additions and 19 deletions
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doc/src/fix_pimd.rst
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@ -152,27 +152,30 @@ related tasks for each of the partitions, e.g.
Restart, fix_modify, output, run start/stop, minimize info
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
This fix writes the state of the Nose/Hoover thermostat over all quasi-beads to
:doc:`binary restart files <restart>`. See the :doc:`read_restart
<read_restart>` command for info on how to re-specify a fix in an
input script that reads a restart file, so that the operation of the
fix continues in an uninterrupted fashion.
This fix writes the state of the Nose/Hoover thermostat over all
quasi-beads to :doc:`binary restart files <restart>`. See the
:doc:`read_restart <read_restart>` command for info on how to re-specify
a fix in an input script that reads a restart file, so that the
operation of the fix continues in an uninterrupted fashion.
None of the :doc:`fix_modify <fix_modify>` options
are relevant to this fix.
This fix computes a global 3-vector, which can be
accessed by various :doc:`output commands <Howto_output>`.
The three quantities in the global vector are
This fix computes a global 3-vector, which can be accessed by various
:doc:`output commands <Howto_output>`. The three quantities in the
global vector are
(1) the total spring energy of the quasi-beads,
(2) the current temperature of the classical system of ring polymers,
(3) the current value of the virial estimator for the kinetic energy of the quantum system :ref:`(Herman) <Herman>`.
#. the total spring energy of the quasi-beads,
#. the current temperature of the classical system of ring polymers,
#. the current value of the scalar virial estimator for the kinetic
energy of the quantum system :ref:`(Herman) <Herman>`.
The vector values calculated by this fix are "extensive", except for the temperature, which is "intensive".
The vector values calculated by this fix are "extensive", except for the
temperature, which is "intensive".
No parameter of this fix can be used with the *start/stop* keywords of
the :doc:`run <run>` command. This fix is not invoked during :doc:`energy minimization <minimize>`.
the :doc:`run <run>` command. This fix is not invoked during
:doc:`energy minimization <minimize>`.
Restrictions
""""""""""""