Section MC

• This section sets parameters to set up a MonteCarlo calculation.

• Section path: CP2K_INPUT / MOTION / MC

• This section cannot be repeated.

• Subsections

  • AVBMC
  • MAX_DISPLACEMENTS
  • MOVE_PROBABILITIES
  • MOVE_UPDATES

• Keywords

  • BOX2_FILE_NAME
  • CELL_FILE_NAME
  • COORDINATE_FILE_NAME
  • DATA_FILE_NAME
  • DISCRETE_STEP
  • ENERGY_FILE_NAME
  • ENSEMBLE
  • ETA
  • IPRINT
  • LBIAS
  • LDISCRETE
  • LSTOP
  • MAX_DISP_FILE_NAME
  • MOLECULES_FILE_NAME
  • MOVES_FILE_NAME
  • NMOVES
  • NSTEP
  • NSWAPMOVES
  • NVIRIAL
  • PRESSURE
  • RANDOMTOSKIP
  • RESTART
  • RESTART_FILE_NAME
  • TEMPERATURE
  • VIRIAL_TEMPS

• Keyword descriptions

  BOX2_FILE_NAME
  	BOX2_FILE_NAME {String}
  	For GEMC, the name of the input file for the other box.
  	This keyword cannot be repeated and it expects precisely one string.

  CELL_FILE_NAME
  	CELL_FILE_NAME {String}
  	The file to print current cell length info to.
  	This keyword cannot be repeated and it expects precisely one string.

  COORDINATE_FILE_NAME
  	COORDINATE_FILE_NAME {String}
  	The file to print the current coordinates to.
  	This keyword cannot be repeated and it expects precisely one string.

  DATA_FILE_NAME
  	DATA_FILE_NAME {String}
  	The file to print current configurational info to.
  	This keyword cannot be repeated and it expects precisely one string.

  DISCRETE_STEP
  	DISCRETE_STEP {Real}
  	The size of the discrete volume move step, in angstroms.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+00

  ENERGY_FILE_NAME
  	ENERGY_FILE_NAME {String}
  	The file to print current energies to.
  	This keyword cannot be repeated and it expects precisely one string.

  ENSEMBLE
  	ENSEMBLE {Keyword}
  	Specify the type of simulation
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: TRADITIONAL
  	List of valid keywords: GEMC_NPT Without description, yet. GEMC_NVT Without description, yet. TRADITIONAL Without description, yet. VIRIAL Without description, yet.

  ETA
  	ETA {Real} ...
  	The free energy bias (in Kelvin) for swapping a molecule of each type into this box.
  	This keyword cannot be repeated and it expects a list of reals.

  IPRINT
  	IPRINT {Integer}
  	Prints coordinate/cell/etc information every IPRINT steps.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  LBIAS
  	LBIAS {Logical}
  	Dictates if we presample moves with a different potential.
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .FALSE.

  LDISCRETE
  	LDISCRETE {Logical}
  	Changes the volume of the box in discrete steps, one side at a time.
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .FALSE.

  LSTOP
  	LSTOP {Logical}
  	Makes nstep in terms of steps, instead of cycles.
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .FALSE.

  MAX_DISP_FILE_NAME
  	MAX_DISP_FILE_NAME {String}
  	The file to print current maximum displacement info to.
  	This keyword cannot be repeated and it expects precisely one string.

  MOLECULES_FILE_NAME
  	MOLECULES_FILE_NAME {String}
  	The file to print the number of molecules to.
  	This keyword cannot be repeated and it expects precisely one string.

  MOVES_FILE_NAME
  	MOVES_FILE_NAME {String}
  	The file to print the move statistics to.
  	This keyword cannot be repeated and it expects precisely one string.

  NMOVES
  	NMOVES {Integer}
  	Specifies the number of classical moves between energy evaluations.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 4

  NSTEP
  	NSTEP {Integer}
  	Specifies the number of MC cycles.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 100

  NSWAPMOVES
  	NSWAPMOVES {Integer}
  	How many insertions to try per swap move.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 16

  NVIRIAL
  	NVIRIAL {Integer}
  	Use this many random orientations to compute the second virial coefficient (ENSEMBLE=VIRIAL)
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1000

  PRESSURE
  	PRESSURE {Real}
  	The pressure for NpT simulations, in bar.
  	This keyword cannot be repeated and it expects precisely one real.

  RANDOMTOSKIP
  	RANDOMTOSKIP {Integer}
  	Number of random numbers from the acceptance/rejection stream to skip
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  RESTART
  	RESTART {Logical}
  	Read initial configuration from restart file.
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .FALSE.

  RESTART_FILE_NAME
  	RESTART_FILE_NAME {String}
  	Name of the restart file for MC information.
  	This keyword cannot be repeated and it expects precisely one string.

  TEMPERATURE
  	TEMPERATURE {Real}
  	The temperature of the simulation, in Kelvin.
  	This keyword cannot be repeated and it expects precisely one real.

  VIRIAL_TEMPS
  	VIRIAL_TEMPS {Real} ...
  	The temperatures you wish to compute the virial coefficient for. Only used if ensemble=VIRIAL.
  	This keyword cannot be repeated and it expects a list of reals.