# PINT

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

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: 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]