GLOBAL

Section with general information on which kind of simulation to perform and parameters for the whole PROGRAM [Edit on GitHub]

Subsections

Keyword descriptions

ALLTOALL_SGL

Type: logical
Default: F
Lone keyword: T
Usage: ALLTOALL_SGL YES

Description: All-to-all communication (FFT) should use single precision

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BLACS_GRID

Type: enum
Default: SQUARE
Usage: BLACS_GRID SQUARE

Description: how to distribute the processors on the 2d grid needed by BLACS (and thus SCALAPACK)

Valid values:

SQUARE Distribution by matrix blocks
ROW Distribution by matrix rows
COLUMN Distribution by matrix columns

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BLACS_REPEATABLE

Type: logical
Default: F
Lone keyword: T
Usage: BLACS_REPEATABLE

Description: Use a topology for BLACS collectives that is guaranteed to be repeatable on homogeneous architectures

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CALLGRAPH

Type: enum
Default: NONE
Lone keyword: MASTER
Usage: CALLGRAPH {NONE|MASTER|ALL}

Description: 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.

Valid values:

NONE No callgraph gets written
MASTER Only the master process writes his callgraph
ALL All processes write their callgraph (into a separate files).

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CALLGRAPH_FILE_NAME

Type: string
Usage: CALLGRAPH_FILE_NAME {filename}

Description: Name of the callgraph file, which is written at the end of the run. If not specified the project name will be used as filename.

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DIRECT_GENERALIZED_DIAGONALIZATION

Type: logical
Default: F
Lone keyword: T
Usage: DIRECT_GENERALIZED_DIAGONALIZATION

Description: Request direct generalized eigenvalue problem diagonalization without a CP2K-side Cholesky reduction in supported dense matrix paths. The eigensolver is still selected by PREFERRED_DIAG_LIBRARY.

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DLAF_CHOLESKY_N_MIN

Type: integer
Default: 1024
Usage: DLAF_CHOLESKY_N_MIN 512

Description: Minimum matrix size for the use of the Cholesky decomposition from the DLA-Future library. The Cholesky decomposition from the ScaLAPACK library is used as fallback for all smaller cases

Mentions: ⭐DLA-Future

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DLAF_NEIGVEC_MIN

Type: integer
Default: 1024
Usage: DLAF_NEIGVEC_MIN 512

Description: Minimum number of eigenvectors for the use of the eigensolver from the DLA-Future library. The eigensolver from the ScaLAPACK library is used as fallback for all smaller cases

Mentions: ⭐DLA-Future

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ECHO_ALL_HOSTS

Type: logical
Default: F
Lone keyword: T
Usage: ECHO_ALL_HOSTS NO

Description: Echo a list of hostname and pid for all MPI processes.

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ECHO_INPUT

Type: logical
Default: F
Lone keyword: T
Usage: ECHO_INPUT NO

Description: If the input should be echoed to the output with all the defaults made explicit

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ELPA_KERNEL

Type: enum
Default: AUTO

Description: Specifies the kernel to be used when ELPA is in use

Valid values:

AUTO Automatically selected kernel
GENERIC Generic kernel
GENERIC_SIMPLE Simplified generic kernel
BGP Kernel optimized for IBM BGP
BGQ Kernel optimized for IBM BGQ
SSE Kernel optimized for x86_64/SSE
SSE_BLOCK2 Kernel optimized for x86_64/SSE (block=2)
SSE_BLOCK4 Kernel optimized for x86_64/SSE (block=4)
SSE_BLOCK6 Kernel optimized for x86_64/SSE (block=6)
AVX_BLOCK2 Kernel optimized for Intel AVX (block=2)
AVX_BLOCK4 Kernel optimized for Intel AVX (block=4)
AVX_BLOCK6 Kernel optimized for Intel AVX (block=6)
AVX2_BLOCK2 Kernel optimized for Intel AVX2 (block=2)
AVX2_BLOCK4 Kernel optimized for Intel AVX2 (block=4)
AVX2_BLOCK6 Kernel optimized for Intel AVX2 (block=6)
AVX512_BLOCK2 Kernel optimized for Intel AVX-512 (block=2)
AVX512_BLOCK4 Kernel optimized for Intel AVX-512 (block=4)
AVX512_BLOCK6 Kernel optimized for Intel AVX-512 (block=6)
NVIDIA_GPU Kernel targeting Nvidia GPUs
AMD_GPU Kernel targeting AMD GPUs
INTEL_GPU Kernel targeting Intel GPUs

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ELPA_NEIGVEC_MIN

Type: integer
Default: 64
Usage: ELPA_NEIGVEC_MIN 32

Description: Minimum number of eigenvectors for the use of the eigensolver from the ELPA library. The eigensolver from the ScaLAPACK library is used as fallback for all smaller cases

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ELPA_ONE_STAGE

Type: logical
Default: F
Lone keyword: T
Usage: ELPA_ONE_STAGE

Description: For ELPA, enable the one-stage solver (instead of the two-stage solver). Please note, ELPA_QR and ELPA_KERNEL settings may be ignored.

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ELPA_PRINT

Type: logical
Default: F
Lone keyword: T
Usage: ELPA_PRINT

Description: Controls the printing of ELPA diagonalization information. Useful for testing purposes, especially together with keyword ELPA_QR.

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ELPA_QR

Type: logical
Default: F
Lone keyword: T
Usage: ELPA_QR

Description: For ELPA, enable a blocked QR step when reducing the input matrix to banded form before diagonalization. Requires ELPA version 201505 or newer and is automatically deactivated otherwise. QR is activated only when the matrix size is suitable. Keyword ELPA_PRINT helps identify suitable cases. Can accelerate diagonalization for suitable matrices.

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ENABLE_MPI_IO

Type: logical
Default: T
Lone keyword: T
Usage: ENABLE_MPI_IO FALSE

Description: Enable MPI parallelization for all supported I/O routines Currently, only cube file writer/reader routines use MPI I/O. Disabling this flag might speed up calculations dominated by I/O.

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EPS_CHECK_DIAG

Type: real
Default: -1.00000000E+000
Usage: EPS_CHECK_DIAG 1.0E-14

Description: Check that the orthonormality of the eigenvectors after a diagonalization fulfills the specified numerical accuracy. A negative threshold value disables the check.

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EXTENDED_FFT_LENGTHS

Type: logical
Default: F
Lone keyword: T
Usage: EXTENDED_FFT_LENGTHS

Description: 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.

Mentions: ⭐Troubleshooting

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FFTW_PLAN_TYPE

Type: enum
Default: ESTIMATE
Usage: FFTW_PLAN_TYPE PATIENT

Description: 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.

Valid values:

ESTIMATE Quick estimate, no runtime measurements.
MEASURE Quick measurement, somewhat faster FFTs.
PATIENT Measurements trying a wider range of possibilities.
EXHAUSTIVE Measurements trying all possibilities - use with caution.

References: Frigo2005

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FFTW_WISDOM_FILE_NAME

Type: string
Default: /etc/fftw/wisdom
Usage: FFTW_WISDOM_FILE_NAME wisdom.dat

Description: 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.

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FFT_POOL_SCRATCH_LIMIT

Type: integer
Default: 15
Usage: FFT_POOL_SCRATCH_LIMIT {INTEGER}

Description: Limits the memory usage of the FFT scratch pool, potentially reducing efficiency a bit

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FLUSH_SHOULD_FLUSH

Type: logical
Default: T
Lone keyword: T
Usage: FLUSH_SHOULD_FLUSH

Description: Flush output regularly, enabling this option might degrade performance significantly on certain machines.

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OUTPUT_FILE_NAME

Type: string
Usage: OUTPUT_FILE_NAME {filename}

Description: Name of the output file. Relevant only if automatically started (through farming for example). If empty uses the project name as basis for it.

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PREFERRED_CHOLESKY_LIBRARY

Type: enum
Default: SCALAPACK
Usage: PREFERRED_CHOLESKY_LIBRARY DLAF

Description: Specifies Cholesky decomposition library to be used. If not available, the ScaLAPACK library is used

Valid values:

SCALAPACK ScaLAPACK library
SL ScaLAPACK library (shorthand)
DLAF DLA-Future (CUDA/HIP GPU library)

Mentions: ⭐DLA-Future

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PREFERRED_DGEMM_LIBRARY

Type: enum
Default: BLAS
Usage: PREFERRED_DGEMM_LIBRARY SPLA

Description: Specifies the DGEMM library to be used. If not available, the BLAS routine is used. This keyword affects some DGEMM calls in the WFC code and turns on their acceleration with SpLA. This keyword affects only local DGEMM calls, not the calls to PDGEMM (see keyword FM%TYPE_OF_MATRIX_MULTIPLICATION).

Valid values:

SPLA SPLA library
BLAS BLAS library

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PREFERRED_DIAG_LIBRARY

Type: enum
Default: ELPA
Usage: PREFERRED_DIAG_LIBRARY ELPA

Description: Specifies the diagonalization library to be used. If not available, the ScaLAPACK library is used

Valid values:

ELPA ELPA library
SCALAPACK ScaLAPACK library
SL ScaLAPACK library (shorthand)
CUSOLVER cuSOLVER (CUDA GPU library)
DLAF DLA-Future (CUDA/HIP GPU library)

Mentions: ⭐Troubleshooting, ⭐DLA-Future

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PREFERRED_FFT_LIBRARY

Type: enum
Default: FFTW3
Usage: PREFERRED_FFT_LIBRARY FFTW3

Description: 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.

Valid values:

FFTSG Stefan Goedecker’s FFT (FFTSG), always available, will be used in case a FFT library is specified and not available.
FFTW3 a fast portable FFT library. Recommended. See also the FFTW_PLAN_TYPE, and FFTW_WISDOM_FILE_NAME keywords.
FFTW Same as FFTW3 (for compatibility with CP2K 2.3)

References: Frigo2005

Mentions: ⭐Troubleshooting

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PRINT_LEVEL

Type: enum
Default: MEDIUM
Aliases: IOLEVEL
Usage: PRINT_LEVEL HIGH

Description: How much output is written out.

Valid values:

SILENT Almost no output
LOW Little output
MEDIUM Quite some output
HIGH Lots of output
DEBUG Everything is written out, useful for debugging purposes only

Mentions: ⭐How to Converge the CUTOFF and REL_CUTOFF, ⭐HFX-RI with k-Points

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PROGRAM_NAME

Type: enum
Default: CP2K
Aliases: PROGRAM
Usage: PROGRAM_NAME {STRING}

Description: Which program should be run

Valid values:

ATOM Runs single atom calculations
FARMING Runs N independent jobs in a single run
TEST Do some benchmarking and testing
CP2K Runs one of the CP2K package
OPTIMIZE_INPUT A tool to optimize parameters in a CP2K input
OPTIMIZE_BASIS A tool to create a MOLOPT or ADMM basis for a given set of training structures
TMC Runs Tree Monte Carlo algorithm using additional input file(s)
MC_ANALYSIS Runs (Tree) Monte Carlo trajectory file analysis
SWARM Runs swarm based calculation

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PROJECT_NAME

Type: string
Default: PROJECT
Aliases: PROJECT
Usage: PROJECT_NAME {STRING}

Description: Name of the project (used to build the name of the trajectory, and other files generated by the program)

Mentions: ⭐Molecular Dynamics

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RUN_TYPE

Type: enum
Default: ENERGY_FORCE
Usage: RUN_TYPE MD

Description: Selects the top-level task CP2K should run, such as an energy, energy-and-force, molecular dynamics, geometry optimization, or response calculation.

Valid values:

NONE Perform no tasks
ENERGY Computes energy
ENERGY_FORCE Computes energy and forces
MD Molecular Dynamics
GEO_OPT Geometry Optimization
MC Monte Carlo
DEBUG Performs a Debug analysis
BSSE Basis set superposition error
LR Linear Response
PINT Path integral
VIBRATIONAL_ANALYSIS Vibrational analysis
BAND Band methods
CELL_OPT Cell optimization. Both cell vectors and atomic positions are optimised.
WFN_OPT Alias for ENERGY
WAVEFUNCTION_OPTIMIZATION Alias for ENERGY
MOLECULAR_DYNAMICS Alias for MD
GEOMETRY_OPTIMIZATION Alias for GEO_OPT
MONTECARLO Alias for MC
LINEAR_RESPONSE Alias for LR
NORMAL_MODES Alias for VIBRATIONAL_ANALYSIS
RT_PROPAGATION Real Time propagation run (fixed ionic positions)
EHRENFEST_DYN Ehrenfest dynamics (using real time propagation of the wavefunction)
TAMC Temperature Accelerated Monte Carlo (TAMC)
TMC Tree Monte Carlo (TMC), a pre-sampling MC algorithm
DRIVER i-PI driver mode
NEGF Non-equilibrium Green’s function method
MIMIC Run as a client in a simulation through the MiMiC framework
RTP Alias for RT_PROPAGATION
MTLR Minimum tracking linear response calculation for Hubbard U and Hund’s J

References: Ceriotti2014, Schonherr2014

Mentions: ⭐Run a First Calculation, ⭐How to Converge the CUTOFF and REL_CUTOFF, ⭐Band structure from GW, ⭐Geometry and cell optimization, ⭐GW + Bethe-Salpeter equation, ⭐Time-Dependent DFT, ⭐Simulating Vibronic Effects in Optical Spectra, ⭐X-Ray Absorption from TDDFT, ⭐Real-Time Propagation and Ehrenfest MD, ⭐Molecular Dynamics, ⭐Monte Carlo

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SAVE_MEM

Type: logical
Default: F
Lone keyword: T
Usage: SAVE_MEM

Description: Some sections of the input structure are deallocated when not needed, and reallocated only when used. This reduces the required maximum memory.

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SEED

Type: integer[ ]
Default: 2000
Usage: SEED {INTEGER} .. {INTEGER}

Description: Initial seed for the global (pseudo)random number generator to create a stream of normally Gaussian distributed random numbers. Exactly 1 or 6 positive integer values are expected. A single value is replicated to fill up the full seed array with 6 numbers.

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TRACE

Type: logical
Default: F
Lone keyword: T
Usage: TRACE

Description: If a debug trace of the execution of the program should be written

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TRACE_MASTER

Type: logical
Default: T
Lone keyword: T
Usage: TRACE_MASTER

Description: For parallel TRACEd runs: only the master node writes output.

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TRACE_MAX

Type: integer
Default: 2147483647
Usage: TRACE_MAX 100

Description: Limit the total number a given subroutine is printed in the trace. Accounting is not influenced.

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TRACE_ROUTINES

Type: string[ ]
Usage: TRACE_ROUTINES {routine_name1} {routine_name2} …

Description: A list of routines to trace. If left empty all routines are traced. Accounting is not influenced.

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WALLTIME

Type: string
Aliases: WALLTI
Usage: WALLTIME {real} or {HH:MM:SS}

Description: Maximum execution time for this run. Time in seconds or in HH:MM:SS.

Mentions: ⭐Geometry and cell optimization

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GLOBAL

Keywords

Keyword descriptions