PILE

References: Ceriotti2010

Controls the PI Langevin Equation thermostat. Needs the exact harmonic integrator. May lead to unphysical motions if constraint e.g. FIXED_ATOMS, is applied. RESTART_HELIUM section has to be .FALSE. when restarting the PIGLET job. [Edit on GitHub]

Subsections

• RNG_INIT

Keywords

• LAMBDA

• TAU

• THERMOSTAT_ENERGY

Keyword descriptions

LAMBDA

Type: real
Default: 5.00000000E-001
Usage: LAMBDA {real}

Description: Scaling of friction to mode coupling

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TAU

Type: real
Default: 2.41888433E+001 [fs]
Usage: TAU {real}

Description: Time constant for centroid motion. If zero or negative the centroid is not thermostated.

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THERMOSTAT_ENERGY

Type: real
Default: 0.00000000E+000
Usage: THERMOSTAT_ENERGY {real}

Description: Thermostat energy for conserved quantity. Only useful in restart files.

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