MDALGO: Difference between revisions

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

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

Contents

@@ Line 8: / Line 8: @@
 *{{TAG|MDALGO}}=1
-Andersen thermostat (see Sec. 6.62.5)
+Andersen thermostat.
 *{{TAG|MDALGO}}=2
@@ Line 14: / Line 14: @@
 *{{TAG|MDALGO}}=3
-Langevin dynamics (see Sec. 6.62.5)
+Langevin dynamics.
 *{{TAG|MDALGO}}=11
-Metadynamics with Andersen thermostat (see Sec. 6.62.1, 6.62.2 6.62.5)
+Metadynamics with Andersen thermostat.
 *{{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)
+Up to three user-defined atomic subsystems coupled with independent Andersen thermostats.
 == Related Tags and Sections ==