Section GLOBAL

• Section with general information regarding which kind of simulation to perform an parameters for the whole PROGRAM

• Section path: CP2K_INPUT / GLOBAL

• This section cannot be repeated and cannot be optional.

• Subsections

  • CUDA
  • DBCSR
  • MACHINE_ARCH
  • PRINT
  • PROGRAM_RUN_INFO
  • REFERENCES
  • TIMINGS

• Keywords

  • ALLTOALL_SGL
  • BLACS_GRID
  • BLACS_REPEATABLE
  • CALLGRAPH
  • CALLGRAPH_FILE_NAME
  • ECHO_ALL_HOSTS
  • ECHO_INPUT
  • ENABLE_UNSUPPORTED_FEATURES
  • EXTENDED_FFT_LENGTHS
  • FFTW_PLAN_TYPE
  • FFTW_WISDOM_FILE_NAME
  • FFT_POOL_SCRATCH_LIMIT
  • FLUSH_SHOULD_FLUSH
  • OUTPUT_FILE_NAME
  • PREFERRED_FFT_LIBRARY
  • PRINT_LEVEL
  • PROGRAM_NAME
  • PROJECT_NAME
  • RUN_TYPE
  • SAVE_MEM
  • SEED
  • TRACE
  • TRACE_MASTER
  • TRACE_MAX
  • TRACE_ROUTINES
  • WALLTIME

• Keyword descriptions

  ALLTOALL_SGL
  	ALLTOALL_SGL YES
  	All-to-all communication (FFT) should use single precision
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  BLACS_GRID
  	BLACS_GRID SQUARE
  	how to distribute the processors on the 2d grid needed by BLACS (and thus SCALAPACK)
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: SQUARE
  	List of valid keywords: COLUMN Distribution by matrix columns ROW Distribution by matrix rows SQUARE Distribution by matrix blocks

  BLACS_REPEATABLE
  	BLACS_REPEATABLE
  	Use a topology for BLACS collectives that is guaranteed to be repeatable on homegeneous architectures
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  CALLGRAPH
  	CALLGRAPH <NONE|MASTER|ALL>
  	At the end of the run write a callgraph to file, which contains detailed timing informations. This callgraph can be viewed e.g. with the open-source program kcachegrind.
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NONE
  	List of valid keywords: ALL All processes write their callgraph (into a separate files). MASTER Only the master process writes his callgraph NONE No callgraph gets written

  CALLGRAPH_FILE_NAME
  	CALLGRAPH_FILE_NAME {FILENAME}
  	Name of the callgraph file, which is writte a the end of the run. If not specified the project name will be used as filename.
  	This optional keyword cannot be repeated and it expects precisely one string.

  ECHO_ALL_HOSTS
  	ECHO_ALL_HOSTS NO
  	Echo a list of hostname and pid for all MPI processes.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  ECHO_INPUT
  	ECHO_INPUT NO
  	If the input should be echoed to the output with all the defaults made explicit
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  ENABLE_UNSUPPORTED_FEATURES
  	ENABLE_UNSUPPORTED_FEATURES <LOGICAL>
  	This keywords enables the usage of unsupported features in a release version. It affects ONLY release versions of CP2K (no effects on development versions).
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  EXTENDED_FFT_LENGTHS
  	EXTENDED_FFT_LENGTHS
  	Use fft library specific values for the allows number of points in FFTs. The default is to use the internal FFT lengths. For external fft libraries this may create an error at the external library level, because the length provided by cp2k is not supported by the external library. In this case switch on this keyword to obtain, with certain fft libraries, lengths matching the external fft library lengths, or larger allowed grids, or grids that more precisely match a given cutoff. IMPORTANT NOTE: in this case, the actual grids used in CP2K depends on the FFT library. A change of FFT library must therefore be considered equivalent to a change of basis, which implies a change of total energy.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  FFTW_PLAN_TYPE
  	FFTW_PLAN_TYPE PATIENT
  	FFTW can have improved performance if it is allowed to plan with explicit measurements which strategy is best for a given FFT. While a plan based on measurements is generally faster, differences in machine load will lead to different plans for the same input file, and thus numerics for the FFTs will be slightly different from run to run.PATIENT planning is recommended for long ab initio MD runs.
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ESTIMATE
  	List of valid keywords: ESTIMATE Quick estimate, no runtime measurements. EXHAUSTIVE Measurements trying all possibilities - use with caution. MEASURE Quick measurement, somewhat faster FFTs. PATIENT Measurements trying a wider range of possibilities.
  	This keyword cites the following reference: [Frigo2005]

  FFTW_WISDOM_FILE_NAME
  	FFTW_WISDOM_FILE_NAME WISDOM.DAT
  	The name of the file that contains wisdom (pre-planned FFTs) for use with FFTW3. Using wisdom can significantly speed up the FFTs (see the FFTW homepage for details). Note that wisdom is not transferable between different computer (architectures). Wisdom can be generated using the fftw-wisdom tool that is part of the fftw installation. cp2k/tools/cp2k-wisdom is a script that contains some additional info, and can help to generate a useful default for /etc/fftw/wisdom or particular values for a given simulation.
  	This optional keyword cannot be repeated and it expects precisely one string.
  	Default value: /etc/fftw/wisdom

  FFT_POOL_SCRATCH_LIMIT
  	FFT_POOL_SCRATCH_LIMIT <INTEGER>
  	Limits the memory usage of the FFT scratch pool, potentially reducing efficiency a bit
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 15

  FLUSH_SHOULD_FLUSH
  	FLUSH_SHOULD_FLUSH
  	Flush output regularly, enabling this option might degrade performance significantly on certain machines.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  OUTPUT_FILE_NAME
  	OUTPUT_FILE_NAME {FILENAME}
  	Name of the output file. Relevant only if automatically started (through farming for example). If empty uses the project name as basis for it.
  	This optional keyword cannot be repeated and it expects precisely one string.

  PREFERRED_FFT_LIBRARY
  	PREFERRED_FFT_LIBRARY FFTW3
  	Specifies the FFT library which should be preferred. If it is not available, use FFTW3 if this is linked in, if FFTW3 is not available use FFTSG. Improved performance with FFTW3 can be obtained specifying a proper value for FFTW_PLAN_TYPE. Contrary to earlier CP2K versions, all libraries will result in the same grids, i.e. the subset of grids which all FFT libraries can transform. See EXTENDED_FFT_LENGTHS if larger FFTs or grids that more precisely match a given cutoff are needed, or older results need to be reproduced. FFTW3 is often (close to) optimal, and well tested with CP2K.
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: FFTW3
  	List of valid keywords: FFTSG Stefan Goedecker''s FFT (FFTSG), always available,will be used in case a FFT lib is specified and not available FFTW Same as FFTW3 (for compatability with CP2K 2.3) FFTW3 a fast portable FFT library. Recommended.See also the FFTW_PLAN_TYPE, and FFTW_WISDOM_FILE_NAME keywords.
  	This keyword cites the following reference: [Frigo2005]

  PRINT_LEVEL
  	PRINT_LEVEL HIGH
  	How much output is written out.
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: MEDIUM
  	List of valid keywords: DEBUG Everything is written out, useful for debugging purposes only HIGH Lots of output LOW Little output MEDIUM Quite some output SILENT Almost no output
  	Alias names for this keyword: IOLEVEL

  PROGRAM_NAME
  	PROGRAM_NAME <STRING>
  	Which program should be run
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: CP2K
  	List of valid keywords: ATOM Runs single atom calculations CP2K Runs one of the CP2K package FARMING Runs N independent jobs in a single run OPTIMIZE_BASIS A tool to create a MOLOPT or ADMM basis for a given set of training structures OPTIMIZE_INPUT A tool do optimize parameters in a CP2K input TEST Do some benchmarking and testing
  	Alias names for this keyword: PROGRAM

  PROJECT_NAME
  	PROJECT_NAME <STRING>
  	Name of the project (used to build the name of the trajectory, and other files generated by the program)
  	This optional keyword cannot be repeated and it expects precisely one word.
  	Default value: PROJECT
  	Alias names for this keyword: PROJECT

  RUN_TYPE
  	RUN_TYPE MD
  	Type of run that you want to perform Geometry optimization, md, montecarlo,...
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ENERGY_FORCE
  	List of valid keywords: BAND Band methods BSSE Basis set superposition error CELL_OPT Cell optimization DEBUG Performs a Debug analysis EHRENFEST_DYN Ehrenfest dynamics (using real time propagation of the wavefunction) ELECTRONIC_SPECTRA Alias for SPECTRA ENERGY Computes energy ENERGY_FORCE Computes energy and forces GEOMETRY_OPTIMIZATION Alias for GEO_OPT GEO_OPT Geometry Optimization LINEAR_RESPONSE Alias for LR LR Linear Response MC Monte Carlo MD Molecular Dynamics MOLECULAR_DYNAMICS Alias for MD MONTECARLO Alias for MC NONE Perform no tasks NORMAL_MODES Alias for VIBRATIONAL_ANALYSIS PINT Path integral RT_PROPAGATION Real Time propagation run (fixed ionic positions) SPECTRA Computes absorption Spectra TAMC TAMC VIBRATIONAL_ANALYSIS Vibrational analysis WAVEFUNCTION_OPTIMIZATION Alias for ENERGY WFN_OPT Alias for ENERGY

  SAVE_MEM
  	SAVE_MEM
  	Some sections of the input structure are deallocated when not needed, and reallocated only when used. This reduces the required maximum memory
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SEED
  	SEED <INTEGER>
  	Initial seed for the global (pseudo)random number generator to create a stream of normally Gaussian distributed random numbers.
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 2000

  TRACE
  	TRACE
  	If a debug trace of the execution of the program should be written
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  TRACE_MASTER
  	TRACE_MASTER
  	For parallel TRACEd runs: only the master node writes output.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  TRACE_MAX
  	TRACE_MAX 100
  	Limit the total number a given subroutine is printed in the trace. Accounting is not influenced.
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 2147483647

  TRACE_ROUTINES
  	TRACE_ROUTINES {ROUTINE_NAME1} {ROUTINE_NAME2} ...
  	A list of routines to trace. If left empty all routines are traced. Accounting is not influenced.
  	This optional keyword cannot be repeated and it expects a list of words.

  WALLTIME
  	WALLTIME REAL
  	Maximum execution time for this run. Time in seconds.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.00000000E+00
  	Alias names for this keyword: WALLTI