PINT

The section that controls a path integral run [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

DT: real = 1.00000000E+000 [fs]

Usage: dt 1.0

timestep (might be subdivised in nrespa subtimesteps [Edit on GitHub]

FIX_CENTROID_POS: logical = F

Lone keyword: T

Propagate all DOF but the centroid - useful for equilibration of the non-centroid modes (activated only if TRANSFORMATION==NORMAL) [Edit on GitHub]

HARM_INT: enum = NUMERIC

Usage: HARM_INT (NUMERIC|EXACT)

Valid values:

  • NUMERIC

  • EXACT

integrator scheme for integrating the harmonic bead springs. [Edit on GitHub]

ITERATION: integer = 0

Specify the iteration number from which it should be counted [Edit on GitHub]

KT_CORRECTION: logical = F

Corrects for the loss of temperature due to constrained degrees of freedom for Nose-Hover chains and numeric integration [Edit on GitHub]

MAX_STEP: integer = 10

Maximum step number (the program will stop if ITERATION >= MAX_STEP even if NUM_STEPS has not been reached) [Edit on GitHub]

NRESPA: integer = 5

number of respa steps for the bead for each md step [Edit on GitHub]

NUM_STEPS: integer = 3

Number of steps (if MAX_STEP is not explicitly given the program will perform this number of steps) [Edit on GitHub]

P: integer = 3

Specify number beads to use [Edit on GitHub]

PROC_PER_REPLICA: integer = 0

Specify number of processors to use for each replica [Edit on GitHub]

PROPAGATOR: enum = PIMD

Usage: PROPAGATOR (PIMD|RPMD|CMD)

Valid values:

  • PIMD

  • RPMD

  • CMD

Specifies the real time propagator to use [Edit on GitHub]

TEMP: real = 3.00000000E+002 [K]

The temperature you want to simulate [Edit on GitHub]

TRANSFORMATION: enum = NORMAL

Usage: TRANSFORMATION (NORMAL|STAGE)

Valid values:

  • NORMAL

  • STAGE

Specifies the coordinate transformation to use [Edit on GitHub]

T_TOL: real = 0.00000000E+000 [K]

Aliases: TEMP_TO

threshold for the oscillations of the temperature excedeed which the temperature is rescaled. 0 means no rescaling. [Edit on GitHub]