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]] | :Standard molecular dynamics, the same behavior as if VASP were compiled without [[Precompiler_flags|-Dtbdyn]]. | ||
*{{TAG|MDALGO}}=1 | *{{TAG|MDALGO}}=1 | ||
Revision as of 15:36, 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.
- 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