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update fix ave/correlate/long docs to include info about limitations in output options vs. ave/correlate

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Axel Kohlmeyer 2020-02-14 09:30:06 +01:00
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doc/src/fix_ave_correlate_long.rst
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@ -70,11 +70,12 @@ Examples
Description
"""""""""""
This fix is similar in spirit and syntax to the :doc:`fix ave/correlate <fix_ave_correlate>`. However, this fix allows the
efficient calculation of time correlation functions on the fly over
extremely long time windows without too much CPU overhead, using a
multiple-tau method :ref:`(Ramirez) <Ramirez>` that decreases the resolution
of the stored correlation function with time.
This fix is similar in spirit and syntax to the :doc:`fix ave/correlate <fix_ave_correlate>`.
However, this fix allows the efficient calculation of time correlation
functions on-the-fly over extremely long time windows with little
additional CPU overhead, using a multiple-tau method
:ref:`(Ramirez) <Ramirez>` that decreases the resolution of the stored
correlation function with time. It is not a full drop-in replacement.
The group specified with this command is ignored. However, note that
specified values may represent calculations performed by computes and
@ -115,11 +116,13 @@ For the meaning of the additional optional keywords, see the :doc:`fix ave/corre
**Restart, fix\_modify, output, run start/stop, minimize info:**
Since this fix in intended for the calculation of time correlation
functions over very long MD simulations, the information about this
fix is written automatically to binary restart files, so that the time
correlation calculation can continue in subsequent simulations. None
of the fix\_modify options are relevant to this fix.
Contrary to doc:`fix ave/correlate <fix_ave_correlate>`_ this fix
does **not** provide access to its internal data to various output
options. Since this fix in intended for the calculation of time
correlation functions over very long MD simulations, the information
about this fix is written automatically to binary restart files, so
that the time correlation calculation can continue in subsequent
simulations. None of the fix\_modify options are relevant to this fix.
No parameter of this fix can be used with the start/stop keywords of
the run command. This fix is not invoked during energy minimization.