Section REFTRAJ

• Loads an external trajectory file and performs analysis on the loaded snapshots.

• Section path: CP2K_INPUT / MOTION / MD / REFTRAJ

• This section cannot be repeated.

• Subsections

  • MSD
  • PRINT

• Keywords

  • CELL_FILE_NAME
  • EVAL_ENERGY_FORCES
  • EVAL_FORCES
  • FIRST_SNAPSHOT
  • LAST_SNAPSHOT
  • STRIDE
  • TRAJ_FILE_NAME
  • VARIABLE_VOLUME

• Keyword descriptions

  CELL_FILE_NAME
  	CELL_FILE_NAME {String}
  	Specify the filename where the cell is stored (for trajectories generated within variable cell ensembles).
  	This keyword cannot be repeated and it expects precisely one string.
  	Default value: reftraj.cell

  EVAL_ENERGY_FORCES
  	EVAL_ENERGY_FORCES {Logical}
  	Evaluate energy and forces for each retrieved snapshot during a REFTRAJ run
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  EVAL_FORCES
  	EVAL_FORCES {Logical}
  	Evaluate the forces for each retrieved snapshot during a REFTRAJ run
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  FIRST_SNAPSHOT
  	FIRST_SNAPSHOT {Integer}
  	Index of the snapshot stored in the trajectory file from which to start a REFTRAJ run
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  LAST_SNAPSHOT
  	LAST_SNAPSHOT {Integer}
  	Index of the last snapshot stored in the trajectory file that is read along a REFTRAJ run. Must be specified as default is 0. Must be specified exactly as LAST_SNAPSHOT = FIRST_SNAPSHOT + STRIDE*(number of strides) to avoid an error 'Unexpected EOF'. Note that STRIDE*(number of strides) is simply the number of steps between the first to last snapshot.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  STRIDE
  	STRIDE {Integer}
  	Stride in number of snapshot for the reftraj analysis
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  TRAJ_FILE_NAME
  	TRAJ_FILE_NAME {String}
  	Specify the filename where the trajectory is stored. If you built your own trajectory file make sure it has the trajectory format. In particular, each structure has to be enumerated using " i = ..."
  	This keyword cannot be repeated and it expects precisely one string.
  	Default value: reftraj.xyz

  VARIABLE_VOLUME
  	VARIABLE_VOLUME {Logical}
  	Enables the possibility to read a CELL file with information on the CELL size during the MD.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.