Section MULTIPLE_WALKERS

• Enables and configures the metadynamics using multiple walkers.

• Section path: CP2K_INPUT / MOTION / FREE_ENERGY / METADYN / MULTIPLE_WALKERS

• This section cannot be repeated.

• Subsections

  • WALKERS_FILE_NAME

• Keywords

  • SECTION_PARAMETERS
  • NUMBER_OF_WALKERS
  • WALKERS_STATUS
  • WALKER_COMM_FREQUENCY
  • WALKER_ID

• Keyword descriptions

  SECTION_PARAMETERS
  	&MULTIPLE_WALKERS {Logical}
  	Controls the usage of the multiple walkers in a metadynamics run.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  NUMBER_OF_WALKERS
  	NUMBER_OF_WALKERS {Integer}
  	Sets the total number of walkers in the metadynamic run.
  	This keyword cannot be repeated and it expects precisely one integer.

  WALKERS_STATUS
  	WALKERS_STATUS {Integer} ...
  	Stores the status of the several walkers in the local run.
  	This keyword cannot be repeated and it expects a list of integers.

  WALKER_COMM_FREQUENCY
  	WALKER_COMM_FREQUENCY {Integer}
  	Sets the frequency (in unit of spawned hills) for the communication between the several walkers, in order to update the local list of hills with the ones coming from the other walkers
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  WALKER_ID
  	WALKER_ID {Integer}
  	Sets the walker ID for the local metadynamics run.
  	This keyword cannot be repeated and it expects precisely one integer.