MDALGO: Difference between revisions

Revision as of 11:36, 10 April 2014

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).

MDALGO=0

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

MDALGO=1

NVT-simulation with Andersen thermostat:^[1] the system is thermally coupled to a fictitious heat bath with the desired temperature. The coupling is represented by stochastic impulsive forces that act occasionally on randomly selected particles. The collision probability is defined as an average number of collisions per atom and time-step. This quantity can be controlled by the flag ANDERSEN_PROB. The total number of collisions with the heat-bath is written in the file REPORT for each MD step.

MDALGO=2

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

MDALGO=3

Langevin dynamics.

MDALGO=11

Metadynamics with Andersen thermostat.^[1]

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.^[1]

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

References

↑ ^a ^b ^c H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).

Contents

[Andersen80-1] H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).

[1]

@@ Line 8: / Line 8: @@
 *{{TAG|MDALGO}}=1
-:''NVT''-ensemble with Andersen thermostat:<ref name="Andersen80"/> the system is thermally coupled to a fictitious heat bath with the desired temperature. The coupling is represented by stochastic impulsive forces that act occasionally on randomly selected particles. The collision probability is defined as an average number of collisions per atom and time-step. This quantity can be controlled by the flag {{TAG|ANDERSEN_PROB}}. The total number of collisions with the heat-bath is written in the file {{FILE|REPORT}} for each MD step.
+:''NVT''-simulation with Andersen thermostat:<ref name="Andersen80"/> the system is thermally coupled to a fictitious heat bath with the desired temperature. The coupling is represented by stochastic impulsive forces that act occasionally on randomly selected particles. The collision probability is defined as an average number of collisions per atom and time-step. This quantity can be controlled by the flag {{TAG|ANDERSEN_PROB}}. The total number of collisions with the heat-bath is written in the file {{FILE|REPORT}} for each MD step.
 *{{TAG|MDALGO}}=2