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

Type: real
Default: 1.00000000E+000 [fs]
Usage: dt 1.0

Description: timestep (might be subdivised in nrespa subtimesteps

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FIX_CENTROID_POS

Type: logical
Default: F
Lone keyword: T

Description: Propagate all DOF but the centroid - useful for equilibration of the non-centroid modes (activated only if TRANSFORMATION==NORMAL)

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HARM_INT

Type: enum
Default: NUMERIC
Usage: HARM_INT (NUMERIC|EXACT)

Description: integrator scheme for integrating the harmonic bead springs.

Valid values:

• NUMERIC

• EXACT

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ITERATION

Type: integer
Default: 0

Description: Specify the iteration number from which it should be counted

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KT_CORRECTION

Type: logical
Default: F

Description: Corrects for the loss of temperature due to constrained degrees of freedom for Nose-Hover chains and numeric integration

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MAX_STEP

Type: integer
Default: 10

Description: Maximum step number (the program will stop if ITERATION >= MAX_STEP even if NUM_STEPS has not been reached)

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NRESPA

Type: integer
Default: 5

Description: number of respa steps for the bead for each md step

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NUM_STEPS

Type: integer
Default: 3

Description: Number of steps (if MAX_STEP is not explicitly given the program will perform this number of steps)

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P

Type: integer
Default: 3

Description: Specify number beads to use

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PROC_PER_REPLICA

Type: integer
Default: 0

Description: Specify number of processors to use for each replica

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PROPAGATOR

Type: enum
Default: PIMD
Usage: PROPAGATOR (PIMD|RPMD|CMD|BCMD)

Description: Specifies the real time propagator to use

Valid values:

• PIMD

• RPMD

• CMD

• BCMD

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TEMP

Type: real
Default: 3.00000000E+002 [K]

Description: The temperature you want to simulate

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TRANSFORMATION

Type: enum
Default: NORMAL
Usage: TRANSFORMATION (NORMAL|STAGE)

Description: Specifies the coordinate transformation to use

Valid values:

• NORMAL

• STAGE

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T_TOL

Type: real
Default: 0.00000000E+000 [K]
Aliases: TEMP_TO

Description: threshold for the oscillations of the temperature excedeed which the temperature is rescaled. 0 means no rescaling.

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