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Version History

Here you can see which new features / functionality are available in the released versions of CP2K

Trunk (5.0, development)

Features available or under development in the latest SVN version

  • sparse tensor framework based on DBCSR
  • Flags __ELPA2 and __ELPA3 removed, instead use -D__ELPA=YYYYMM to specify library version.
  • Cubic-scaling GW
  • GW + image charge to compute electronic levels of a molecule on a metal surface


Released October 5, 2016

  • Maximum Overlap Method (MOM)
  • Modified Atomic Orbitals (MAO) Analysis
  • Easier installation with an improved toolchain
  • Improved Development Tools: prettifier, API documentation
  • More collective variables
  • Transport with Omen: improvements
  • libcp2k.h interface (C/C++ header)
  • Remote Memory Access (RMA) for future architectures
  • Various performance improvements and bug fixes
  • Polarized Atomic Orbitals from Machine Learning (PAO-ML)
  • Cubic-scaling RPA
  • Fast method for periodic ERI reducing overhead of image charge correction in QM/MM and used in cubic-scaling RPA
  • Drop support for PLUMED 1.3 (PLUMED 2.x is now required)
  • Improved linear scaling (LS) DFT MD with curvy steps
  • Support for Hybrid density functionals in TDDFT


Released December 22, 2015

  • Improvement of the Path integral code and use of PIGLET thermostat
  • Workaround for ifort 'feature' leading to incorrectly ignored 1-4 interactions in classical MD simulations.
  • Gradients for MP2 in the unrestricted case
  • Current output for EMD
  • constant E/D simulations
  • RMA based DBCSR
  • Improved portability (xlf90)
  • G0W0 and eigenvalue self-consistent GW
  • Improved testing: the make target 'test' will now regtest the code
  • Basic k-point functionality for GGA DFT
  • Faster TRS4 for semi-empirical runs.
  • Interface to the PEXSI library
  • PLUMED 2.0 interface
  • Interface to ELPA2015 ELPA
  • Filtered Basis method
  • More optimized CUDA kernels
  • Coupling with the quantum transport code OMEN
  • Implicit Poisson solver, with dielectric, and different boundary conditions
  • Rho mixing for LS SCF enabled
  • Speedup for LRIGPW method
  • Support for the ASE Python toolkit.
  • Updated toolchain
  • Saveguard against known issue with CUDA cufft 7.0
  • Polarized atomic orbitals
  • REPEAT variant of the RESP atomic charge fitting method
  • Streamlined error handling
  • Support for Intel's libxsmm
  • Various bug fixes


Sub-release 2.6.2, September 16, 2015

  • Check the list of back-ported bug fixes here

Sub-release 2.6.1, May 1, 2015

  • Check the list of back-ported bug fixes here

Released December 22, 2014

  • Allowing GPU acceleration for full matrix multiplies by using the DBCSR multiply routines
  • RTP and EMD with Hartree-Fock exchange and ADMM NONE
  • Improved FULL_SINGLE_INVERSE preconditioner and linear scaling PRECOND_SOLVER INVERSE_UPDATE for large systems
  • Self-consistent continuum solvation (SCCS) model
  • K-points (partial implementation for some methods)
  • Improved linear scaling routines.
  • Improved RPA frequency integration methods.
  • QUIP Manybody potential
  • Optimization of LRI basis sets
  • Full Fortran 2003 compliance
  • Various bug-fixes, refactoring, and speed-ups
  • Collection of production grade parameters (basis-sets, pseudo-potentials, etc.)
  • File discovery mechanism (controllable via compile flag -D__DATA_DIR or environment variable $CP2K_DATA_DIR )
  • New build-system, replaced makedepf90 with novel
  • Started splitting code into sub-directories (packages) with well defined dependencies among each other
  • Auto-tunning framework for DBCSR cuda-kernels and many readily optimized kernel-parameters
  • QM/MM for DFTB
  • Hirshfeld population analysis
  • DM and Charge Constraint Projection based ADMM


Released February 26, 2014

  • MP2 gradients and stress
  • emacs plugin for input syntax highlighting (→ CP2K Tools)
  • vim plugin for input syntax highlighting (→ CP2K Tools)
  • Post-SCF linear response, including Raman
  • Energy use framework for Cray
  • RI-MP2 auxiliary basis optimization
  • Global optimization of geometries
  • SCP tight binding
  • Relativistic corrections for atomic blocks
  • CUDA enabled DBCSR
  • Improved OMP parallelism
  • Tree Monte Carlo: additional parallelism in MC
  • ALMO: linear scaling for molecular systems
  • Removed internal ELPA, using it as an external library instead
  • Integrated molecular basis set optimization
  • Langevin dynamics regions
  • DCD dump option for an aligned cell (allows a reconstruction of scaled coordinates)
  • and many bug fixes …


Released June 13, 2013

  • GPW-MP2 & RPA
  • Adaptive QM/MM
  • Non-local vDW functionals, PBEsol
  • Integrated basis set optimisation
  • Support for non-linear core corrected pseudos
  • Additional linear scaling algorithms and properties
  • Possibility of using image charges
  • Periodic RESP charges
  • PLUMED support
  • ELPA eigensolver support
  • libxc support
  • Improved ifort/MKL support
  • Process topology mapping for Cray Gemini


Released Sept 03, 2012


Released Oct 23, 2011

The commits until end 2011 can be viewed as a short animation .

version_history.txt · Last modified: 2017/08/17 09:59 by