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 and can be optional.

• Subsections

  • none

• Keywords

  • 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_FORCE
  • RESTART_HELIUM_PERMUTATION
  • RESTART_HELIUM_POS
  • RESTART_HELIUM_RNG
  • RESTART_KG_COEFF_POS
  • RESTART_KG_COEFF_VEL
  • RESTART_KG_THERMOSTAT
  • 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

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

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

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

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

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

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

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

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

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

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

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

  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 cannot be repeated and it expects precisely one logical.
  	Default value: .TRUE.

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

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

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

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

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

  RESTART_KG_COEFF_POS
  	Restarts the positions of coefficents of kg from the external file
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_KG_COEFF_VEL
  	Restarts the velocity of coefficents of kg from the external file
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

  RESTART_KG_THERMOSTAT
  	Restarts the nose thermostats of the kg coefficents from the EXTERNAL file
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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