From f70e39c366f2ca07bd828a5b2b1b38c3d6bceb07 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 14 Feb 2020 09:30:06 +0100 Subject: [PATCH] update fix ave/correlate/long docs to include info about limitations in output options vs. ave/correlate --- doc/src/fix_ave_correlate_long.rst | 23 +++++++++++++---------- 1 file changed, 13 insertions(+), 10 deletions(-) diff --git a/doc/src/fix_ave_correlate_long.rst b/doc/src/fix_ave_correlate_long.rst index 6c9d7c076b..dd84daaa75 100644 --- a/doc/src/fix_ave_correlate_long.rst +++ b/doc/src/fix_ave_correlate_long.rst @@ -70,11 +70,12 @@ Examples Description """"""""""" -This fix is similar in spirit and syntax to the :doc:`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) ` 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 `. +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) ` 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 `_ 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.