The CP2K project : input section AVERAGES

Section AVERAGES

Index of all sections. This section is located at __ROOT__%MOTION%MD%AVERAGES.

Controls the calculation of the averages during an MD run. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

_SECTION_PARAMETERS_
&AVERAGES T
Controls the calculations of the averages.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: T
ACQUISITION_START_TIME
ACQUISITION_START_TIME
Setup up the simulation time when the acquisition process to compute averages is started.
This optional keyword expects a real. Default unit: [fs], default value: 0.0000000000000000E+00 fs
AVERAGE_COLVAR
AVERAGE_COLVAR
Switch for computing the averages of COLVARs.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F


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