Section PINT

• The section that controls a path integral run

• Section path: CP2K_INPUT / MOTION / PINT

• This section cannot be repeated.

• Subsections

  • BEADS
  • GLE
  • HELIUM
  • INIT
  • NORMALMODE
  • NOSE
  • PIGLET
  • PILE
  • PRINT
  • QTB
  • STAGING

• Keywords

  • DT
  • FIX_CENTROID_POS
  • HARM_INT
  • ITERATION
  • KT_CORRECTION
  • MAX_STEP
  • NRESPA
  • NUM_STEPS
  • P
  • PROC_PER_REPLICA
  • PROPAGATOR
  • TEMP
  • TRANSFORMATION
  • T_TOL

• Keyword descriptions

  DT
  	DT {Real}
  	timestep (might be subdivised in nrespa subtimesteps
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000
  	Default unit: [fs]

  FIX_CENTROID_POS
  	FIX_CENTROID_POS {Logical}
  	Propagate all DOF but the centroid - useful for equilibration of the non-centroid modes (activated only if TRANSFORMATION==NORMAL)
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  HARM_INT
  	HARM_INT {Keyword}
  	integrator scheme for integrating the harmonic bead springs.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NUMERIC
  	List of valid keywords: EXACT Without description, yet. NUMERIC Without description, yet.

  ITERATION
  	ITERATION {Integer}
  	Specify the iteration number from which it should be counted
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  KT_CORRECTION
  	KT_CORRECTION {Logical}
  	Corrects for the loss of temperature due to constrained degrees of freedom for Nose-Hover chains and numeric integration
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .FALSE.

  MAX_STEP
  	MAX_STEP {Integer}
  	Maximum step number (the program will stop if ITERATION >= MAX_STEP even if NUM_STEPS has not been reached)
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 10

  NRESPA
  	NRESPA {Integer}
  	number of respa steps for the bead for each md step
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 5

  NUM_STEPS
  	NUM_STEPS {Integer}
  	Number of steps (if MAX_STEP is not explicitly given the program will perform this number of steps)
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 3

  P
  	P {Integer}
  	Specify number beads to use
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 3

  PROC_PER_REPLICA
  	PROC_PER_REPLICA {Integer}
  	Specify number of processors to use for each replica
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  PROPAGATOR
  	PROPAGATOR {Keyword}
  	Specifies the real time propagator to use
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: PIMD
  	List of valid keywords: CMD Without description, yet. PIMD Without description, yet. RPMD Without description, yet.

  TEMP
  	TEMP {Real}
  	The temperature you want to simulate
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.00000000E+002
  	Default unit: [K]

  TRANSFORMATION
  	TRANSFORMATION {Keyword}
  	Specifies the coordinate transformation to use
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NORMAL
  	List of valid keywords: NORMAL Without description, yet. STAGE Without description, yet.

  T_TOL
  	T_TOL {Real}
  	threshold for the oscillations of the temperature excedeed which the temperature is rescaled. 0 means no rescaling.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Default unit: [K]
  	Alias names for this keyword: TEMP_TO