Section MC

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

• Section path: CP2K_INPUT / MOTION / MC

• This section cannot be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • AVBMC_ATOM
  • AVBMC_RMAX
  • AVBMC_RMIN
  • BOX2_FILE_NAME
  • CELL_FILE_NAME
  • COORDINATE_FILE_NAME
  • DATA_FILE_NAME
  • DISCRETE_STEP
  • ENERGY_FILE_NAME
  • ENSEMBLE
  • ETA
  • IPRINT
  • IUPTRANS
  • IUPVOLUME
  • LBIAS
  • LDISCRETE
  • LSTOP
  • MAX_DISP_FILE_NAME
  • MOLECULES_FILE_NAME
  • MOVES_FILE_NAME
  • NMOVES
  • NSTEP
  • NSWAPMOVES
  • NVIRIAL
  • PBIAS
  • PMAVBMC
  • PMAVBMC_MOL
  • PMROT_MOL
  • PMSWAP
  • PMSWAP_MOL
  • PMTRAION
  • PMTRAION_MOL
  • PMTRANS
  • PMTRANS_MOL
  • PMVOLUME
  • PMVOL_BOX
  • PRESSURE
  • RESTART
  • RESTART_FILE_NAME
  • RMANGLE
  • RMBOND
  • RMDIHEDRAL
  • RMROT
  • RMTRANS
  • RMVOLUME
  • TEMPERATURE
  • VIRIAL_TEMPS

• Keyword descriptions

  AVBMC_ATOM
  	AVBMC_ATOM {INTEGER} {INTEGER} ...
  	The target atom for an AVBMC swap move for each molecule type.
  	This required keyword cannot be repeated and it expects a list of integers.

  AVBMC_RMAX
  	AVBMC_RMAX {REAL} {REAL} ...
  	The outer radius for an AVBMC swap move, in angstroms, for every molecule type.
  	This required keyword cannot be repeated and it expects a list of reals.

  AVBMC_RMIN
  	AVBMC_RMIN {REAL} {REAL} ...
  	The inner radius for an AVBMC swap move, in angstroms for every molecule type.
  	This required keyword cannot be repeated and it expects a list of reals.

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

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

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

  DATA_FILE_NAME
  	DATA_FILE_NAME {FILENAME}
  	The file to print current configurational info to.
  	This optional 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 optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+00

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

  ENSEMBLE
  	PROGRAM (TRADITIONAL|GEMC_NVT|GEMC_NPT|VIRIAL)
  	Specify the type of simulation
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: TRADITIONAL
  	List of valid keywords: GEMC_NPT GEMC_NVT TRADITIONAL VIRIAL

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

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

  IUPTRANS
  	IUPTRANS {INTEGER}
  	Every iuptrans steps update maximum translation.
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 10000

  IUPVOLUME
  	IUPVOLUME {INTEGER}
  	Every iupvolume steps update maximum volume displacement.
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 10000

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

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

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

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

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

  NSTEP
  	NSTEP {INTEGER}
  	Specifies the number of MC cycles.
  	This optional 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 optional 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 optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1000

  PBIAS
  	PBIAS {REAL} {REAL} ...
  	The probability of swapping to an inner region in an AVBMC swap move for each molecule type.
  	This required keyword cannot be repeated and it expects a list of reals.

  PMAVBMC
  	PMAVBMC {REAL}
  	The probability of attempting an AVBMC swap move.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00

  PMAVBMC_MOL
  	PMAVBMC_MOL {REAL} {REAL} ...
  	The probability of attempting an AVBMC swap move on each molecule type.
  	This required keyword cannot be repeated and it expects a list of reals.

  PMROT_MOL
  	PMROT_MOL {REAL} {REAL} ...
  	The probability of attempting a molecule rotation of a given molecule type.
  	This required keyword cannot be repeated and it expects a list of reals.

  PMSWAP
  	PMSWAP {REAL}
  	The probability of attempting a swap move.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00

  PMSWAP_MOL
  	PMSWAP_MOL {REAL} {REAL} ...
  	The probability of attempting a molecule swap of a given molecule type.
  	This required keyword cannot be repeated and it expects a list of reals.

  PMTRAION
  	PMTRAION {REAL}
  	The probability of attempting a conformational change.
  	This required keyword cannot be repeated and it expects precisely one real.

  PMTRAION_MOL
  	PMTRAION_MOL {REAL} {REAL} ...
  	The probability of attempting a conformational change of a given molecule type.
  	This required keyword cannot be repeated and it expects a list of reals.

  PMTRANS
  	PMTRANS {REAL}
  	The probability of attempting a molecule translation.
  	This required keyword cannot be repeated and it expects precisely one real.

  PMTRANS_MOL
  	PMTRANS_MOL {REAL} {REAL} ...
  	The probability of attempting a molecule translation of a given molecule type.
  	This required keyword cannot be repeated and it expects a list of reals.

  PMVOLUME
  	PMVOLUME {REAL}
  	The probability of attempting a volume move.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00

  PMVOL_BOX
  	PMVOL_BOX {REAL}
  	The probability of attempting a volume move on this box (GEMC_NpT).
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+00

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

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

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

  RMANGLE
  	RMANGLE {REAL} {REAL} ...
  	Maximum bond angle displacement, in degrees, for each molecule type.
  	This required keyword cannot be repeated and it expects a list of reals.

  RMBOND
  	RMBOND {REAL} {REAL} ...
  	Maximum bond length displacement, in angstroms, for each molecule type.
  	This required keyword cannot be repeated and it expects a list of reals.

  RMDIHEDRAL
  	RMDIHEDRAL {REAL} {REAL} ...
  	Maximum dihedral angle distplacement, in degrees, for each molecule type.
  	This required keyword cannot be repeated and it expects a list of reals.

  RMROT
  	RMROT {REAL} {REAL} ...
  	Maximum rotational displacement, in degrees, for each molecule type.
  	This required keyword cannot be repeated and it expects a list of reals.

  RMTRANS
  	RMTRANS {REAL} {REAL} ...
  	Maximum translational displacement, in angstroms, for each molecule type.
  	This required keyword cannot be repeated and it expects a list of reals.

  RMVOLUME
  	RMVOLUME {REAL}
  	Maximum volume displacement, in angstrom**3.
  	This required keyword cannot be repeated and it expects precisely one real.

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

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