The CP2K project : input section EXT_RESTART

Section EXT_RESTART

Index of all sections. This section is located at __ROOT__%EXT_RESTART.

Section for external restart, specifies an external input file where to take positions,... This section can not be repeated and can be optional.

Subsections

None

Section keywords

Keyword descriptions

RESTART_FILE_NAME
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)
This optional keyword expects a string. Default value:
variants: EXTERNAL_FILE
RESTART_DEFAULT
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.
This optional keyword expects a logical. Default value: T
RESTART_COUNTERS
Restarts the counters in MD schemes
This optional keyword expects a logical
This keyword behaves as a switch T
RESTART_POS
Takes the positions from the external file
This optional keyword expects a logical
This keyword behaves as a switch T
RESTART_VEL
Takes the velocities from the external file
This optional keyword expects a logical
This keyword behaves as a switch T
RESTART_RANDOMG
Restarts the random number generator from the external file
This optional keyword expects a logical
This keyword behaves as a switch T
RESTART_KG_COEFF_POS
Restarts the positions of coefficents of kg from the external file
This optional keyword expects a logical
This keyword behaves as a switch T
RESTART_KG_COEFF_VEL
Restarts the velocity of coefficents of kg from the external file
This optional keyword expects a logical
This keyword behaves as a switch T
RESTART_SHELL_POS
Takes the positions of the shells from the external file (only if shel-model)
This optional keyword expects a logical
This keyword behaves as a switch T
RESTART_CORE_POS
Takes the positions of the cores from the external file (only if shel-model)
This optional keyword expects a logical
This keyword behaves as a switch T
RESTART_SHELL_VELOCITY
Takes the velocities of the shells from the external file (only if shel-model)
This optional keyword expects a logical
This keyword behaves as a switch T
RESTART_CORE_VELOCITY
Takes the velocities of the shells from the external file (only if shel-model)
This optional keyword expects a logical
This keyword behaves as a switch T
RESTART_KG_THERMOSTAT
Restarts the nose thermostats of the kg coefficents from the EXTERNAL file
This optional keyword expects a logical
This keyword behaves as a switch T
RESTART_BAROSTAT
Restarts the barostat from the external file
This optional keyword expects a logical
This keyword behaves as a switch T
RESTART_BAROSTAT_THERMOSTAT
Restarts the barostat thermostat from the external file
This optional keyword expects a logical
This keyword behaves as a switch T
RESTART_SHELL_THERMOSTAT
Restarts the shell thermostat from the external file
This optional keyword expects a logical
This keyword behaves as a switch T
RESTART_THERMOSTAT
Restarts the nose thermostats of the particles from the EXTERNAL file
This optional keyword expects a logical
This keyword behaves as a switch T
RESTART_CELL
Restarts the cell (and cell_ref) from the EXTERNAL file
This optional keyword expects a logical
This keyword behaves as a switch T
RESTART_METADYNAMICS
Restarts hills from a previous metadynamics run from the EXTERNAL file
This optional keyword expects a logical
This keyword behaves as a switch T
RESTART_WALKERS
Restarts walkers informations from a previous metadynamics run from the EXTERNAL file
This optional keyword expects a logical
This keyword behaves as a switch T
RESTART_BAND
Restarts positions and velocities of the Band.
This optional keyword expects a logical
This keyword behaves as a switch T
RESTART_QMMM
Restarts the following specific QMMM info: translation vectors.
This optional keyword expects a logical
This keyword behaves as a switch T
RESTART_CONSTRAINT
Restarts constraint section. It's necessary when doing restraint calculation to have a perfect energy conservation. For constraints only it's use is optional.
This optional keyword expects a logical
This keyword behaves as a switch T
RESTART_BSSE
Restarts information for BSSE calculations.
This optional keyword expects a logical
This keyword behaves as a switch T
RESTART_DIMER
Restarts information for DIMER geometry optimizations.
This optional keyword expects a logical
This keyword behaves as a switch T
RESTART_AVERAGES
Restarts information for AVERAGES.
This optional keyword expects a logical
This keyword behaves as a switch T
CUSTOM_PATH
Restarts the given path from the EXTERNAL file. Allows a major flexibility for restarts.
This optional keyword expects a word, and may repeat


Back to the CP2K homepage or the latest version of this manual