Section EXT_RESTART

• Section for external restart, specifies an external input file where to take positions,...

• Section path: CP2K_INPUT / EXT_RESTART

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • BINARY_RESTART_FILE_NAME
  • CUSTOM_PATH
  • RESTART_AVERAGES
  • RESTART_BAND
  • RESTART_BAROSTAT
  • RESTART_BAROSTAT_THERMOSTAT
  • RESTART_BSSE
  • RESTART_CELL
  • RESTART_CONSTRAINT
  • RESTART_CORE_POS
  • RESTART_CORE_VELOCITY
  • RESTART_COUNTERS
  • RESTART_DEFAULT
  • RESTART_DIMER
  • RESTART_FILE_NAME
  • RESTART_HELIUM_DENSITIES
  • RESTART_HELIUM_FORCE
  • RESTART_HELIUM_PERMUTATION
  • RESTART_HELIUM_POS
  • RESTART_HELIUM_RNG
  • RESTART_METADYNAMICS
  • RESTART_OPTIMIZE_INPUT_VARIABLES
  • RESTART_PINT_GLE
  • RESTART_PINT_NOSE
  • RESTART_PINT_POS
  • RESTART_PINT_VEL
  • RESTART_POS
  • RESTART_QMMM
  • RESTART_RANDOMG
  • RESTART_RTP
  • RESTART_SHELL_POS
  • RESTART_SHELL_THERMOSTAT
  • RESTART_SHELL_VELOCITY
  • RESTART_THERMOSTAT
  • RESTART_VEL
  • RESTART_WALKERS

• Keyword descriptions

  BINARY_RESTART_FILE_NAME
  	BINARY_RESTART_FILE_NAME {String}
  	Specifies the name of an additional restart file from which selected input sections are read in binary format (see SPLIT_RESTART_FILE).
  	This keyword cannot be repeated and it expects precisely one string.
  	Alias names for this keyword: BINARY_RESTART_FILE

  CUSTOM_PATH
  	CUSTOM_PATH {Word}
  	Restarts the given path from the EXTERNAL file. Allows a major flexibility for restarts.
  	This keyword can be repeated and it expects precisely one word.

  RESTART_AVERAGES
  	RESTART_AVERAGES {Logical}
  	Restarts information for AVERAGES.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_BAND
  	RESTART_BAND {Logical}
  	Restarts positions and velocities of the Band.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_BAROSTAT
  	RESTART_BAROSTAT {Logical}
  	Restarts the barostat from the external file
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_BAROSTAT_THERMOSTAT
  	RESTART_BAROSTAT_THERMOSTAT {Logical}
  	Restarts the barostat thermostat from the external file
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_BSSE
  	RESTART_BSSE {Logical}
  	Restarts information for BSSE calculations.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_CELL
  	RESTART_CELL {Logical}
  	Restarts the cell (and cell_ref) from the EXTERNAL file
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_CONSTRAINT
  	RESTART_CONSTRAINT {Logical}
  	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 keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_CORE_POS
  	RESTART_CORE_POS {Logical}
  	Takes the positions of the cores from the external file (only if shell-model)
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_CORE_VELOCITY
  	RESTART_CORE_VELOCITY {Logical}
  	Takes the velocities of the shells from the external file (only if shell-model)
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_COUNTERS
  	RESTART_COUNTERS {Logical}
  	Restarts the counters in MD schemes
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_DEFAULT
  	RESTART_DEFAULT {Logical}
  	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 keyword cannot be repeated and it expects precisely one logical.
  	Default value: .TRUE.

  RESTART_DIMER
  	RESTART_DIMER {Logical}
  	Restarts information for DIMER geometry optimizations.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_FILE_NAME
  	RESTART_FILE_NAME {String}
  	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 keyword cannot be repeated and it expects precisely one string.
  	Alias names for this keyword: EXTERNAL_FILE

  RESTART_HELIUM_DENSITIES
  	RESTART_HELIUM_DENSITIES {Logical}
  	Restarts helium density distributions from PINT%HELIUM%RHO.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  RESTART_HELIUM_FORCE
  	RESTART_HELIUM_FORCE {Logical}
  	Restart helium forces exerted on the solute from PINT%HELIUM%FORCE.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_HELIUM_PERMUTATION
  	RESTART_HELIUM_PERMUTATION {Logical}
  	Restart helium permutation state from PINT%HELIUM%PERM.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_HELIUM_POS
  	RESTART_HELIUM_POS {Logical}
  	Restart helium positions from PINT%HELIUM%COORD.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_HELIUM_RNG
  	RESTART_HELIUM_RNG {Logical}
  	Restarts helium random number generators from PINT%HELIUM%RNG_STATE.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_METADYNAMICS
  	RESTART_METADYNAMICS {Logical}
  	Restarts hills from a previous metadynamics run from the EXTERNAL file
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_OPTIMIZE_INPUT_VARIABLES
  	RESTART_OPTIMIZE_INPUT_VARIABLES {Logical}
  	Restart with the optimize input variables
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_PINT_GLE
  	RESTART_PINT_GLE {Logical}
  	Restart GLE thermostat for beads from PINT%GLE.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_PINT_NOSE
  	RESTART_PINT_NOSE {Logical}
  	Restart Nose thermostat for beads from PINT%NOSE.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_PINT_POS
  	RESTART_PINT_POS {Logical}
  	Restart bead positions from PINT%BEADS%COORD.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_PINT_VEL
  	RESTART_PINT_VEL {Logical}
  	Restart bead velocities from PINT%BEADS%VELOCITY.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_POS
  	RESTART_POS {Logical}
  	Takes the positions from the external file
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_QMMM
  	RESTART_QMMM {Logical}
  	Restarts the following specific QMMM info: translation vectors.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_RANDOMG
  	RESTART_RANDOMG {Logical}
  	Restarts the random number generator from the external file
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_RTP
  	RESTART_RTP {Logical}
  	Restarts information for REAL TIME PROPAGATION and EHRENFEST DYNAMICS.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_SHELL_POS
  	RESTART_SHELL_POS {Logical}
  	Takes the positions of the shells from the external file (only if shell-model)
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_SHELL_THERMOSTAT
  	RESTART_SHELL_THERMOSTAT {Logical}
  	Restarts the shell thermostat from the external file
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_SHELL_VELOCITY
  	RESTART_SHELL_VELOCITY {Logical}
  	Takes the velocities of the shells from the external file (only if shell-model)
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_THERMOSTAT
  	RESTART_THERMOSTAT {Logical}
  	Restarts the nose thermostats of the particles from the EXTERNAL file
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_VEL
  	RESTART_VEL {Logical}
  	Takes the velocities from the external file
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_WALKERS
  	RESTART_WALKERS {Logical}
  	Restarts walkers informations from a previous metadynamics run from the EXTERNAL file
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.