MDALGO: Difference between revisions
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*{{TAG|MDALGO}}=0 | *{{TAG|MDALGO}}=0 | ||
Standard molecular dynamics, the same behavior as if VASP were compiled without [[Precompiler_flags|-Dtbdyn]] option, ''i.e.'', all the simulation methods and flags discussed in this document are inactive. | :Standard molecular dynamics, the same behavior as if VASP were compiled without [[Precompiler_flags|-Dtbdyn]] option, ''i.e.'', all the simulation methods and flags discussed in this document are inactive. | ||
*{{TAG|MDALGO}}=1 | *{{TAG|MDALGO}}=1 | ||
Andersen thermostat. | :Andersen thermostat. | ||
*{{TAG|MDALGO}}=2 | *{{TAG|MDALGO}}=2 | ||
Nose-Hoover thermostat ({{TAG|SMASS}} needs to be specified in the {{FILE|INCAR}} file). | :Nose-Hoover thermostat ({{TAG|SMASS}} needs to be specified in the {{FILE|INCAR}} file). | ||
*{{TAG|MDALGO}}=3 | *{{TAG|MDALGO}}=3 | ||
Langevin dynamics. | :Langevin dynamics. | ||
*{{TAG|MDALGO}}=11 | *{{TAG|MDALGO}}=11 | ||
Metadynamics with Andersen thermostat. | :Metadynamics with Andersen thermostat. | ||
*{{TAG|MDALGO}}=21 | *{{TAG|MDALGO}}=21 | ||
Metadynamics with Nose-Hoover Thermostat ({{TAG|SMASS}} needs to be specified in the {{FILE|INCAR}} file). | :Metadynamics with Nose-Hoover Thermostat ({{TAG|SMASS}} needs to be specified in the {{FILE|INCAR}} file). | ||
*{{TAG|MDALGO}}=13 | *{{TAG|MDALGO}}=13 | ||
Up to three user-defined atomic subsystems coupled with independent Andersen thermostats. | :Up to three user-defined atomic subsystems coupled with independent Andersen thermostats. | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 15:35, 9 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 provided VASP was compiled with -Dtbdyn).
- MDALGO=0
- Standard molecular dynamics, the same behavior as if VASP were compiled without -Dtbdyn option, i.e., all the simulation methods and flags discussed in this document are inactive.
- MDALGO=1
- Andersen thermostat.
- MDALGO=2
- MDALGO=3
- Langevin dynamics.
- MDALGO=11
- Metadynamics with Andersen thermostat.
- MDALGO=21
- 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