User Tools

Site Tools


This is an old revision of the document!

Version History

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

Trunk (7.0, development)

Features available or under development in the latest SVN version


Released June 11, 2018 (r18464)

  • Projection-operator adiabatization (POD) method
  • Include NVIDIA P100 kernels for DBCSR
  • Update toolchain
  • Prevent ELPA diagonalization crashes with small matrices and/or large core counts
  • Faster routines for reading and writing cube files using MPI I/O
  • Docker based tests


Released October 24, 2017 (r18096)


Released October 5, 2016 (r17464)

  • 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 (r16462)

  • 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 (r14882)

  • 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 (r13637)

  • 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 (r13637)

  • 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 (r12358)


Released Oct 23, 2011 (r11883)


Released Oct 6, 2010 (r10280)


Released Sep 8, 2009 (r8918)

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

version_history.1528794414.txt.gz · Last modified: 2020/08/21 10:15 (external edit)