MDALGO

MDALGO = 0 | 1 | 2 | 3 | 11 | 21 | 13
Default: MDALGO = 0 

Description: MDALGO specifies the molecular dynamics simulation protocol (in case IBRION=0 and VASP was compiled with -Dtbdyn).

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• MDALGO=0

Standard molecular dynamics (IBRION=0), the same behavior as if VASP were compiled without -Dtbdyn.

• MDALGO=1

Andersen thermostat.

• MDALGO=2

Nose-Hoover thermostat (SMASS needs to be specified in the INCAR file).

• MDALGO=3

Langevin dynamics.

• MDALGO=11

Metadynamics with Andersen thermostat.

• MDALGO=21

Metadynamics with Nose-Hoover Thermostat (SMASS needs to be specified in the INCAR file).

• MDALGO=13

Up to three user-defined atomic subsystems coupled with independent Andersen thermostats.

Related Tags and Sections

IBRION, ISIF, SMASS, ANDERSON_PROB, RANDOM_SEED, LBLUEOUT, SHAKETOL, SHAKEMAXITER, HILLS_H, HILLS_W, HILLS_BIN, INCREM, STATUS, VALUE_MIN, VALUE_MAX, LANGEVIN_GAMMA, LANGEVIN_GAMMA_L, PMASS

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