EXT_RESTART

Section for external restart, specifies an external input file where to take positions, etc. By default they are all set to TRUE [Edit on GitHub]

Mentions: ⭐Geometry and cell optimization, ⭐QM/MM with Built-in Force Field

Keywords

Keyword descriptions

BINARY_RESTART_FILE_NAME

Type: string
Aliases: BINARY_RESTART_FILE

Description: Specifies the name of an additional restart file from which selected input sections are read in binary format (see SPLIT_RESTART_FILE). [Edit on GitHub]

CUSTOM_PATH

Type: string
Repeatable: yes

Description: Restarts the given path from the EXTERNAL file. Allows a major flexibility for restarts. [Edit on GitHub]

RESTART_AVERAGES

Type: logical
Lone keyword: T

Description: Restarts information for AVERAGES. [Edit on GitHub]

RESTART_BAND

Type: logical
Lone keyword: T

Description: Restarts positions and velocities of the Band. [Edit on GitHub]

RESTART_BAROSTAT

Type: logical
Lone keyword: T

Description: Restarts the barostat from the external file [Edit on GitHub]

RESTART_BAROSTAT_THERMOSTAT

Type: logical
Lone keyword: T

Description: Restarts the barostat thermostat from the external file [Edit on GitHub]

RESTART_BSSE

Type: logical
Lone keyword: T

Description: Restarts information for BSSE calculations. [Edit on GitHub]

RESTART_CELL

Type: logical
Lone keyword: T

Description: Restarts the cell (and cell_ref) from the EXTERNAL file [Edit on GitHub]

RESTART_CONSTRAINT

Type: logical
Lone keyword: T

Description: Restarts constraint section. It’s necessary when doing restraint calculation to have a perfect energy conservation. For constraints only its use is optional. [Edit on GitHub]

RESTART_CORE_POS

Type: logical
Lone keyword: T

Description: Takes the positions of the cores from the external file (only if shell-model) [Edit on GitHub]

RESTART_CORE_VELOCITY

Type: logical
Lone keyword: T

Description: Takes the velocities of the shells from the external file (only if shell-model) [Edit on GitHub]

RESTART_COUNTERS

Type: logical
Lone keyword: T

Description: Restarts the counters in MD schemes and optimization STEP [Edit on GitHub]

RESTART_DEFAULT

Type: logical
Default: T

Description: This keyword controls the default value for all possible restartable keywords, unless explicitly defined. For example setting this keyword to .FALSE. does not restart any quantity. If, at the same time, one keyword is set to .TRUE. only that quantity will be restarted. [Edit on GitHub]

RESTART_DIMER

Type: logical
Lone keyword: T

Description: Restarts information for DIMER geometry optimizations. [Edit on GitHub]

RESTART_FILE_NAME

Type: string
Aliases: EXTERNAL_FILE

Description: Specifies the name of restart file (or any other input file) to be read. Only fields relevant to a restart will be used (unless switched off with the keywords in this section) [Edit on GitHub]

RESTART_HELIUM_AVERAGES

Type: logical
Default: F
Lone keyword: T

Description: Restarts average properties from PINT%HELIUM%AVERAGES. [Edit on GitHub]

RESTART_HELIUM_DENSITIES

Type: logical
Default: F
Lone keyword: T

Description: Restarts helium density distributions from PINT%HELIUM%RHO. [Edit on GitHub]

RESTART_HELIUM_FORCE

Type: logical
Lone keyword: T

Description: Restart helium forces exerted on the solute from PINT%HELIUM%FORCE. [Edit on GitHub]

RESTART_HELIUM_PERMUTATION

Type: logical
Lone keyword: T

Description: Restart helium permutation state from PINT%HELIUM%PERM. [Edit on GitHub]

RESTART_HELIUM_POS

Type: logical
Lone keyword: T

Description: Restart helium positions from PINT%HELIUM%COORD. [Edit on GitHub]

RESTART_HELIUM_RNG

Type: logical
Lone keyword: T

Description: Restarts helium random number generators from PINT%HELIUM%RNG_STATE. [Edit on GitHub]

RESTART_METADYNAMICS

Type: logical
Lone keyword: T

Description: Restarts hills from a previous metadynamics run from the EXTERNAL file [Edit on GitHub]

RESTART_OPTIMIZE_INPUT_VARIABLES

Type: logical
Lone keyword: T

Description: Restart with the optimize input variables [Edit on GitHub]

RESTART_PINT_GLE

Type: logical
Lone keyword: T

Description: Restart GLE thermostat for beads from PINT%GLE. [Edit on GitHub]

RESTART_PINT_NOSE

Type: logical
Lone keyword: T

Description: Restart Nose thermostat for beads from PINT%NOSE. [Edit on GitHub]

RESTART_PINT_POS

Type: logical
Lone keyword: T

Description: Restart bead positions from PINT%BEADS%COORD. [Edit on GitHub]

RESTART_PINT_VEL

Type: logical
Lone keyword: T

Description: Restart bead velocities from PINT%BEADS%VELOCITY. [Edit on GitHub]

RESTART_POS

Type: logical
Lone keyword: T

Description: Takes the positions from the external file [Edit on GitHub]

RESTART_QMMM

Type: logical
Lone keyword: T

Description: Restarts the following specific QMMM info: translation vectors. [Edit on GitHub]

RESTART_RANDOMG

Type: logical
Lone keyword: T

Description: Restarts the random number generator from the external file [Edit on GitHub]

RESTART_RTP

Type: logical
Lone keyword: T

Description: Restarts information for REAL TIME PROPAGATION and EHRENFEST DYNAMICS. [Edit on GitHub]

RESTART_SHELL_POS

Type: logical
Lone keyword: T

Description: Takes the positions of the shells from the external file (only if shell-model) [Edit on GitHub]

RESTART_SHELL_THERMOSTAT

Type: logical
Lone keyword: T

Description: Restarts the shell thermostat from the external file [Edit on GitHub]

RESTART_SHELL_VELOCITY

Type: logical
Lone keyword: T

Description: Takes the velocities of the shells from the external file (only if shell-model) [Edit on GitHub]

RESTART_TEMPERATURE_ANNEALING

Type: logical
Default: F
Lone keyword: T

Description: Restarts external temperature when using TEMPERATURE_ANNEALING. [Edit on GitHub]

RESTART_THERMOSTAT

Type: logical
Lone keyword: T

Description: Restarts the nose thermostats of the particles from the EXTERNAL file [Edit on GitHub]

RESTART_VEL

Type: logical
Lone keyword: T

Description: Takes the velocities from the external file [Edit on GitHub]

RESTART_WALKERS

Type: logical
Lone keyword: T

Description: Restarts walkers informations from a previous metadynamics run from the EXTERNAL file [Edit on GitHub]