Section AVERAGES

• Controls the calculation of the averages during an MD run.

• Section path: CP2K_INPUT / MOTION / MD / AVERAGES

• This section cannot be repeated and can be optional.

• Subsections

  • PRINT_AVERAGES
  • RESTART_AVERAGES

• Keywords

  • SECTION_PARAMETERS
  • ACQUISITION_START_TIME
  • AVERAGE_COLVAR

• Keyword descriptions

  SECTION_PARAMETERS
  	&AVERAGES T
  	Controls the calculations of the averages.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  ACQUISITION_START_TIME
  	ACQUISITION_START_TIME <REAL>
  	Setup up the simulation time when the acquisition process to compute averages is started.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [fs]

  AVERAGE_COLVAR
  	AVERAGE_COLVAR <LOGICAL>
  	Switch for computing the averages of COLVARs.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.