The CP2K project : input section PINT

Section PINT

Index of all sections. This section is located at __ROOT__%MOTION%PINT.

The section that controls a path integral run. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

P
Specify number beads to use
This optional keyword expects an integer. Default value: 3
PROC_PER_REPLICA
Specify number of processors to use for each replica
This optional keyword expects an integer. Default value: 0
NUM_STEPS
Specify number of steps to perform
This optional keyword expects an integer. Default value: 3
ITERATION
Specify the iteration number from which it should be counted
This optional keyword expects an integer. Default value: 0
TEMP
The temperature you want to simulate
This optional keyword expects a real. Default unit: [K], default value: 3.0000000000000000E+02 K
T_TOL
threshold for the oscillations of the temperature excedeed which the temperature is rescaled. 0 means no rescaling.
This optional keyword expects a real. Default unit: [K], default value: 0.0000000000000000E+00 K
variants: TEMP_TO
DT
dt 1.0
timestep (might be subdivised in nrespa subtimesteps
This optional keyword expects a real. Default unit: [fs], default value: 9.9999999999999989E-01 fs
NRESPA
number of respa steps for the bead for each md step
This optional keyword expects an integer. Default value: 5
TRANSFORMATION
TRANSFORMATION (NORMAL|STAGE)
Specifies the coordinate transformation to use
This optional keyword expects a keyword. Default value: NORMAL
valid keywords: NORMAL, STAGE


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