MDALGO: Difference between revisions
Vaspmaster (talk | contribs) No edit summary |
Vaspmaster (talk | contribs) No edit summary |
||
| Line 3: | Line 3: | ||
Description: {{TAG|MDALGO}} specifies the molecular dynamics simulation protocol (in case {{TAG|IBRION}}=0, and provided VASP was compiled with [[Precompiler_flags|-Dtbdyn]]). | Description: {{TAG|MDALGO}} specifies the molecular dynamics simulation protocol (in case {{TAG|IBRION}}=0, and provided VASP was compiled with [[Precompiler_flags|-Dtbdyn]]). | ||
---- | ---- | ||
*{{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. | |||
*{{TAG|MDALGO}}=1 | |||
Andersen thermostat (see Sec. 6.62.5) | |||
*{{TAG|MDALGO}}=2 | |||
Nose-Hoover thermostat ({{TAG|SMASS}} needs to be specified in the {{FILE|INCAR}} file). | |||
*{{TAG|MDALGO}}=3 | |||
Langevin dynamics (see Sec. 6.62.5) | |||
*{{TAG|MDALGO}}=11 | |||
Metadynamics with Andersen thermostat (see Sec. 6.62.1, 6.62.2 6.62.5) | |||
*{{TAG|MDALGO}}=21 | |||
Metadynamics with Nose-Hoover Thermostat ({{TAG|SMASS}} needs to be specified in the {{FILE|INCAR}} file). | |||
(see also Sec. 6.62.1, 6.62.2) | |||
*{{TAG|MDALGO}}=13 | |||
Up to three user-defined atomic subsystems coupled with independent Andersen thermostats. (see Sec. 6.62.5) | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 15:34, 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 (see Sec. 6.62.5)
- MDALGO=2
Nose-Hoover thermostat (SMASS needs to be specified in the INCAR file).
- MDALGO=3
Langevin dynamics (see Sec. 6.62.5)
- MDALGO=11
Metadynamics with Andersen thermostat (see Sec. 6.62.1, 6.62.2 6.62.5)
- MDALGO=21
Metadynamics with Nose-Hoover Thermostat (SMASS needs to be specified in the INCAR file).
(see also Sec. 6.62.1, 6.62.2)
- MDALGO=13
Up to three user-defined atomic subsystems coupled with independent Andersen thermostats. (see Sec. 6.62.5)
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