RESTART

Controls the dumping of the latest motion restart file during runs. The file suffix will be .restart by default, which is ASCII plain-text in the same format as an input file, unless the SPLIT_RESTART_FILE keyword is specified. A plain-text file can be used directly or parsed by the EXT_RESTART section for fine controls over the reuse of different information. See also RESTART_HISTORY. [Edit on GitHub]

Mentions: ⭐Pseudopotentials, ⭐Geometry and cell optimization, ⭐Restarting CP2K Calculations

Subsections

• EACH

Keywords

• SECTION_PARAMETERS

• ADD_LAST

• BACKUP_COPIES

• COMMON_ITERATION_LEVELS

• FILENAME

• LOG_PRINT_KEY

• SPLIT_RESTART_FILE

• __CONTROL_VAL

Keyword descriptions

SECTION_PARAMETERS

Type: enum
Default: SILENT
Lone keyword: SILENT
Usage: silent

Description: Level starting at which this property is printed. Printing is activated when the GLOBAL/PRINT_LEVEL of a task is higher than or equal to the level as specified here; to override this comparison, use ON to always print or OFF to never print. Explicitly giving the section without a level or ON or OFF is treated as if SILENT is specified, whereas omitting the section is treated implicitly using the default value. [Edit on GitHub]

Valid values:

• ON

• OFF

• SILENT

• LOW

• MEDIUM

• HIGH

• DEBUG

ADD_LAST

Type: enum
Default: NUMERIC
Usage: ADD_LAST (NO|NUMERIC|SYMBOLIC)

Description: If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step. [Edit on GitHub]

Valid values:

• NO Do not mark last iteration specifically

• NUMERIC Mark last iteration with its iteration number

• SYMBOLIC Mark last iteration with lowercase letter l

BACKUP_COPIES

Type: integer
Default: 1
Usage: BACKUP_COPIES {int}

Description: Specifies the maximum number of backup copies preserved when iterations will repeatedly print to the same filename. If set to N > 0, the files will be automatically rotated by appending a suffix: the most recent print is {filename} (defined by FILENAME keyword), the last one is moved to {filename}.bak-1, the second to last moved to {filename}.bak-2, …, up to {filename}.bak-N. Set to 0 to disable backup preservation and rewrite always the same {filename}. [Edit on GitHub]

Mentions: ⭐Restarting CP2K Calculations

COMMON_ITERATION_LEVELS

Type: integer
Default: 1
Usage: COMMON_ITERATION_LEVELS <INTEGER>

Description: How many iteration levels should be written in the same file (no extra information about the actual iteration level is written to the file). Set to 0 to use the current iteration level, 1 to use the next level, …, in the stack of iteration levels (printed by setting the GLOBAL/ITER_LEVEL_VERBOSITY to STACK). [Edit on GitHub]

FILENAME

Type: string
Value must be double-quoted if followed by inline comments.
Usage: FILENAME ./filename

Description: Controls part of the filename for output.

• Use __STD_OUT__ (exactly as written here) for the screen or standard logger (stdout).

• Use filename to obtain projectname-filename with projectname defined by &GLOBAL/PROJECT_NAME.

• Use ./filename to get a filename with a middle name (if present), iteration numbers and extension always added to the filename.

• Use =filename to get filename always exactly as typed, but please note that this can lead to clashes of filenames. [Edit on GitHub]

Mentions: ⭐Restarting CP2K Calculations

LOG_PRINT_KEY

Type: logical
Default: F
Lone keyword: T
Usage: LOG_PRINT_KEY <LOGICAL>

Description: This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written) [Edit on GitHub]

SPLIT_RESTART_FILE

Type: logical
Default: F
Lone keyword: T
Usage: SPLIT_RESTART_FILE yes

Description: If specified selected input sections, which are growing with the number of atoms in the system, are written to another restart file in binary format instead of the default restart file in human readable ASCII format. This split of the restart file may provide significant memory savings and an accelerated I/O for systems with a very large number of atoms [Edit on GitHub]

Mentions: ⭐Restarting CP2K Calculations

__CONTROL_VAL

Type: integer
Default: 8

Description: hidden parameter that controls storage, printing,… of the print_key [Edit on GitHub]