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CP2K User Meeting (9 January 2017)

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

CP2K version 4.1 released (October 5, 2016)

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.

CP2K Summer School (23-26 August 2016)

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.

PRACE Spring School (16-20 May 2016)

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.

CP2K version 3.0 released (December 22, 2015)

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.

CP2K Developers Meeting Summary (September 29, 2015)

  • 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

CP2K version 2.6.2 released (September 16, 2015)

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 now officially supported by ASE (June 16, 2015)

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/

CP2K usage on UK National HPC (May 20, 2015)

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.

CP2K version 2.6.1 released (May 1, 2015)

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 version 2.6 released (December 22, 2014)

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.

CP2K version 2.5 released (February 26, 2014)

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.

CP2K version 2.4 released (June 13, 2013)

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.

New location of the SVN repo (2012-11-05)

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

New Code Release v2.3 (2012-09-03)

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/ .

news.txt · Last modified: 2016/11/17 15:14 by ibethune