A minor release of CP2K has been published at https://github.com/cp2k/cp2k/releases/tag/v2024.3.

A new official CP2K version has been released. A list of new features, code change and bug fixes together downloadable sources and tarball are available at https://github.com/cp2k/cp2k/releases/tag/v2024.2.

A new official CP2K version has been released. You can download the tarball and a pre-compiled binary from https://github.com/cp2k/cp2k/releases/tag/v2024.1, pull various container images from https://hub.docker.com/r/cp2k/cp2k/tags/?name=2024.1, and browse the manual at http://manual.cp2k.org/cp2k-2024_1-branch.

A new official CP2K version has been released. You can download the tarball and pre-compiled binaries from https://github.com/cp2k/cp2k/releases/tag/v2023.2 and access the manual at http://manual.cp2k.org/cp2k-2023_2-branch.

A new official CP2K version has been released. You can download the tarball from https://github.com/cp2k/cp2k/releases/tag/v2023.1 and access the manual at http://manual.cp2k.org/cp2k-2023_1-branch. The pre-compiled binaries will be added soon.

A new official CP2K version has been released. You can download the tarball and pre-compiled binaries from https://github.com/cp2k/cp2k/releases/tag/v2022.1 and access the manual at http://manual.cp2k.org/cp2k-2022_1-branch.

A new official CP2K version has been released. You can download the tarball and pre-compiled binaries from https://github.com/cp2k/cp2k/releases/tag/v9.1.0 and access the manual at http://manual.cp2k.org/cp2k-9_1-branch.

A new official CP2K version has been released. You can download the tarball and pre-compiled binaries from https://github.com/cp2k/cp2k/releases/tag/v8.2.0 and access the manual at http://manual.cp2k.org/cp2k-8_2-branch.

A new official CP2K version has been released. You can download the tarball and pre-compiled binaries from https://github.com/cp2k/cp2k/releases/tag/v8.1.0 and access the manual at http://manual.cp2k.org/cp2k-8_1-branch.

The new official CP2K/Quickstep paper has been published within JCP's „Electronic Structure Software“ Special Topic as: J. Chem. Phys. 152, 194103 (2020)

Paderborn Center for Parallel Computing (PC²) and the Dynamics of Condensed Matter Group of Paderborn University are organizing a winter school on electronic structure calculations. In this school, you will learn how to perform efficient electronic structure calculations as well as ab-initio molecular dynamics calculations for molecules and solids. For more detailed information and to register go to: https://pc2.uni-paderborn.de/teaching/trainings/hpc-user-trainings/specialized-courses/winter-school-on-electronic-structure-calculations/

A new official CP2K version has been released. You can download the tarball and pre-compiled binaries from https://github.com/cp2k/cp2k/releases/tag/v7.1.0 and access the manual at http://manual.cp2k.org/cp2k-7_1-branch.

An interactive one day workshop will foster general interest in computational methods for the simulation of materials and molecular systems and greatly benefit graduate students and early stage researchers, encouraging them to expand their knowledge and network with established scientists. The workshop is mainly aimed at UK researchers, but all are welcome (subject to space).

Website: https://www.ccp5.ac.uk/cp2kmeet2019

If you wish to fill in a survey to help shape the UK CP2K community, go here: https://lncn.ac/cp2kuk

A new official CP2K version has been released. You can download the tarball of the new version from http://sourceforge.net/projects/cp2k/ and access the manual at http://manual.cp2k.org/cp2k-6_1-branch. Pre-compiled CP2K binaries for Linux x86-64 can be download here.

Dear colleagues,

it’s my great pleasure to announce that registration for the 2018 CP2K User Tutorial on Computational Spectroscopy, which will be held at the Paderborn Center for Parallel Computing, is now open. The user tutorial will take place August 27-29th is intended for beginners and practitioners of the CP2K code and will cover to following topics:

- Gaussian Plane Wave (GPW) and Gaussian Augmented Plane Wave (GAPW) methods - Ab-initio Molecular Dynamics & Nuclear Quantum Effects - NEXAFS, NMR & Vibrational Spectroscopy (IR, Raman, VCD, ROA) - Absolutely Localized Molecular Orbitals (ALMO) - Implicit Solvent Methods & DFT+U

The user tutorial is free-of-charge, but participants must cover their own travel and accommodation costs. For more detailed information and to register go to: https://pc2.uni-paderborn.de/teaching/trainings/cp2k-tutorial/

Best regards, Thomas Kühne and Christian Plessl

Registration is now open for the 2018 CP2K Summer School, which will be held at STFC Hartree Centre on the Sci-Tech Daresbury Campus, UK on 19th-22nd June 2018. The school is intended for relative beginners to CP2K, and will focus on giving a practical introduction to running fast and accurate DFT calculations using CP2K. The school is free-of-charge, but participants must cover their own travel and accommodation costs. To register go here.

The goal of this meeting is to bring together developers and (potential) users of CP2K interested in simulating challenging systems, with a focus on interfaces in order to foster collaborations and new developments. Theoretical models, numerical methods and implemented algorithms and their performance for massively parallel architectures will be discussed, illustrating the main features and capacities of the code in recent applications. Register here for free.

The 2018 CP2K User meeting will be held in Lincoln on 12th January 2018. To register go here.

A new official CP2K version has been released. You can download the tarball of the new version from http://sourceforge.net/projects/cp2k/ and access the manual at http://manual.cp2k.org/cp2k-5_1-branch. Pre-compiled CP2K binaries for Linux x86-64 can be download here.

The CP2K User Tutorial 2017 on “Advanced ab-initio MD methods”, will be held on July 12-14, 2017 at University of Zurich (Campus Irchel). The goal of this CP2K tutorial is to provide to researchers and students in the field of molecular simulations a survey of the most relevant computational MD tools implemented within the CP2K program package. For registration and further information click here.

The objective of the tutorial is to make the students familiar with QM/MM interfaces, that are nowadays generally part of major computer codes but that are still often regarded as (and used as) mysterious objects. Attendants of the present tutorial will be instructed to select a specific QM/MM set-up depending on the particular system and specific problem they want to study. The tutorial consists of lectures in the mornings and computer exercises in the afternoon; we shall use the CP2K and CPMD codes in the exercise sessions. Further details available on the CECAM website

The 2017 CP2K User meeting will be held in Edinburgh on 9th January 2017. Click through for further information.

A new official CP2K version has been released. You can download the tarball of the new version from http://sourceforge.net/projects/cp2k/ and access the manual at http://manual.cp2k.org/cp2k-4_1-branch. Pre-compiled CP2K binaries for Linux x86-64 can be download here.

A 4-day CP2K Summer School will be held on 23-26 August 2016 at King's College London. The school will provide in-depth training on many of the features of CP2K, and practical considerations of how to carry out efficient and robust calculations. The school will consist of a mixture of technical and application-focussed lectures, as well as tutored practical exercises, with access provided for parallel calculations on ARCHER.

The PRACE Spring School 2016 and E-CAM Tutorial on Molecular and Atomic Modelling will take place on 16-20 May 2016 at University College Dublin, Dublin, Ireland. The school is aimed at researchers who wish to gain a better understanding of methodologies and best practices in exploiting molecular and atomic modelling applications on HPC systems. The fourth day will be dedicated to tutorials on CP2K and QuantumEspresso.

A new official CP2K version has been released. You can download the tarball of the new version from http://sourceforge.net/projects/cp2k/ and access the manual at http://manual.cp2k.org/cp2k-3_0-branch. Pre-compiled CP2K binaries for Linux x86-64 can be download here.

• The cleanup of the abort/warn/assert handling is finished. A guide describing the best practice concerning error handling is now available here.
• A numerical difference in the results using the PBE functionals between cp2k and cp2k+libxc was found. The reason is that cp2k is using the parameters from the original paper which are given up to 6 digits after the decimal point while libxc and others are using a newer (“exact”) value with 12 digits. It was decided to not update the constant in cp2k but document the difference more clearly. Users who rely on the higher precision are encouraged to use the libxc support in cp2k. This way cp2k supports both constants.
• The recommended and only supported libxc version is the latest released version, which is 2.2.2 at the moment. All further testing will be done using the latest released version only.
• API break for libdbcsr: for the upcoming support of k-points in cp2k the libdbcsr API needs to be extended to write multiple matrices. Therefore an extension to the respective functions is needed.
• Most of the tests use now fixed numerical references and can therefore be run everywhere using a simple make test. The remaining tests should/will be fixed eventually.
• CUDA Toolkit 7.0 is broken in combination with cp2k's usage of threads and its usage is therefore discouraged. CUDA Toolkit 7.5 works again (although the release notes do not mention any specific fixes concerning the problem) and is therefore the recommend version for the CUDA Toolkit 7.x branch.
• There will be a new CP2K release soon

This CP2K sub-release provides a couple of back-ported bug fixes (click here for details). You can download the tarball of the new version from http://sourceforge.net/projects/cp2k/ and access the manual at http://manual.cp2k.org/cp2k-2_6-branch. Pre-compiled CP2K binaries for Linux x86-64 can be download here.

CP2K is now officially supported by the Atomic Simulation Environment. The ASE is a popular open framework for doing atomistic simulations with Python. Running a CP2K calculation with ASE can be as simple as this:

  calc = CP2K()
  h20 = molecule('H2O', calculator=calc)
  h20.center(vacuum=2.0)
  print h20.get_potential_energy()

To learn more have a look at the ASE website: https://wiki.fysik.dtu.dk/ase/

A recently published white paper contains data on CP2K usage on the UK National HPC systems since 2009, covering 4 generations of Cray systems. The data shows that CP2K users are typically able to run at larger core counts than popular plane-wave DFT codes, and may scale up to 24,000 cores or more.

This CP2K sub-release provides a couple of back-ported bug fixes (click here for details). You can download the tarball of the new version from http://sourceforge.net/projects/cp2k/ and access the manual at http://manual.cp2k.org/cp2k-2_6-branch. Pre-compiled CP2K binaries for Linux x86-64 can be download here.

A new official CP2K version has been released. You can download the tarball of the new version from http://sourceforge.net/projects/cp2k/ and access the manual at http://manual.cp2k.org/cp2k-2_6-branch. Pre-compiled CP2K binaries for Linux x86-64 can be download here.

A new official CP2K version has been released. You can download the tarball of the new version from http://sourceforge.net/projects/cp2k/ and access the manual at http://manual.cp2k.org/cp2k-2_5-branch. Pre-compiled CP2K binaries for Linux x86-64 can be download here.

A new official CP2K version has been released. You can download the tarball of the new version from http://sourceforge.net/projects/cp2k/ and access the manual at http://manual.cp2k.org/cp2k-2_4-branch/ Pre-compiled CP2K binaries for Linux x86-64 can be download here.

Sourceforge reorganized their site, leading to changes affecting everybody with a checkout of CP2K using SVN. You'll need to get a fresh checkout of a tree, there will be no updates of the old repository. To get CP2K trunk

svn checkout svn://svn.code.sf.net/p/cp2k/code/trunk cp2k

An official release of CP2K version 2.3. You can download the source code from http://sourceforge.net/projects/cp2k/ and access the manual at http://manual.cp2k.org/ .