manual.cp2k.org

cp2k.org

dev:starting [CP2K Open Source Molecular Dynamics ]

https://www.cp2k.org/dev:starting

CP2K invites the community to contribute to its development! Documentation improvements, bug fixes, performance enhancements, portability issues, new features, new methods you are encouraged to contribute so that the community as a whole can benefit. In order to contribute code for integration into CP2K, get in touch with some of the developers having SVN write access. Following these guidelines will avoid common mistakes and make it easier to integrate patches. It usually takes less than one hour:.

cp2k.org

dev:codestructure [CP2K Open Source Molecular Dynamics ]

https://www.cp2k.org/dev:codestructure

Data Structure of Key Variables. CP2K is a large, complex application which has many features, methods and algorithms implemented. When looking at the code for the first time it can be very challenging to understand how it all works, or even where to start looking! This page is intended for novice developers who have read and understood the literature and wish to locate the relevant algorithms and data structures in the code. For Exchange-Correlation functionals used by Quickstep. Quickstep part of the C...

cp2k.org

tools [CP2K Open Source Molecular Dynamics ]

https://www.cp2k.org/tools

Tools for simplifying your life with CP2K. 3rd party software that interacts with CP2K. Input generator and output visualizer for Avogadro 1. Input generator for Avogadro 2. Plugin for the GNU EMACS editor. Plugin for the Vim editor. Pwtools for pre- and postprocessing. PYCP2K: a python interface to CP2K. TAMkin: A Package for Vibrational Analysis and Chemical Kinetics. Basis sets and potentials. Goedecker-Teter-Hutter (GTH) pseudopotential parameter sets. Gaussian basis sets generator for Quickstep.

cp2k.org

faq [CP2K Open Source Molecular Dynamics ]

https://www.cp2k.org/faq

This page is a collection of questions that occur from time to time. How can I speedup my calculations? How can one contribute to CP2K? How can one guess a reasonable cutoff value? How do I solve CPASSERT failed in cp fm cholesky.F? How do I solve the Argument list too long error when building libsmm? How large is CP2K's user base? How to choose the NGRIDS in &MGRID. My simulation fails. Any ideas? Should I use MPI or OpenMP or both? What does the name CP2K stand for? Last modified: 2014/02/25 11:21 by.

cp2k.org

dev [CP2K Open Source Molecular Dynamics ]

https://www.cp2k.org/dev

More Information for Developers. Code Formatting Conventions and Prettify Tool. Protocol for the creation of a CP2K release (branch) version. Checkout of the current CP2K trunk version (substitute username with your SVN account name):. Svn co svn ssh:/ username@svn.code.sf.net/p/cp2k/code/trunk/cp2k cp2k. And of e.g. the 2 6 release branch. Svn co svn ssh:/ username@svn.code.sf.net/p/cp2k/code/branches/cp2k-2 6-branch cp2k-2 6-branch. Enabling later write access for committing code changes.

cp2k.org

version_history [CP2K Open Source Molecular Dynamics ]

https://www.cp2k.org/version_history

Trunk (4.0, development). Here you can see which new features / functionality are available in the released versions of CP2K. Trunk (4.0, development). Features available or under development in the latest SVN version. Maximum Overlap Method (. Modified Atomic Orbitals (. Improvements on Toolchain and Development Tools (Prettifier). Libcp2k interface (C/C header). Remote Memory Access (. Various performance improvements and bug fixes. Pseudopotentials for the Lanthanide elements. Fast method for periodic.

cp2k.org

howto [CP2K Open Source Molecular Dynamics ]

https://www.cp2k.org/tutorials

Applications / Case Studies. Please feel free to contribute a HOWTO page, click here. How to Compile CP2K. How to Compile CP2K with CUDA Support. How to Compile and Install CP2K with PLUMED. How to Compile and Install CP2K on Windows with Cygwin. How to use the Wiki. How to Calculate Energy and Forces. How to Converge the CUTOFF and REL CUTOFF. How to run Geometry Optimisation. How to run Molecular Dynamics. How to run MP2 Calculations. How to ask a question on Google groups. How to run GEMC calculations.

cp2k.org

science [CP2K Open Source Molecular Dynamics ]

https://www.cp2k.org/science

On this page we would like to collect, with the help of our users, examples of outstanding science performed with CP2K. Feel free to add a brief illustration of recent high impact publications for which CP2K was used, with a link to the original work. Order with respect to publication date. AIMD on radioactive Technetium in glass waste form. Mal-Soon Lee, Wooyong Um, Guohui Wang, Albert A. Kruger, Wayne W. Lukens, Roger Rousseau and Vassiliki-Alexandra Glezakou; 2016; Impeding. Andrea Basagni, Guillaume ...

cp2k.org

download [CP2K Open Source Molecular Dynamics ]

https://www.cp2k.org/download

What can be downloaded? Available versions of CP2K. From an official release. From a Linux distro. From a third party. What can be downloaded? The source of CP2K is open and freely available for everybody under the GPL license. Installation instructions can be found on the wiki. And in the INSTALL file which is part of the download. The sparse matrix library. Is part of CP2K, and made available standalone at the DBCSR homepage. Available versions of CP2K. Potentially unstable / buggy. From a Linux distro.

cp2k.org

dev:regtesting [CP2K Open Source Molecular Dynamics ]

https://www.cp2k.org/dev:regtesting

How does it work? Step 0: make based testing. Adding and Resetting Tests. CP2K comes with over 2500 test input files (located in cp2k/tests. Which serve as both examples on how to use the many features in CP2K and also as a method for developers to test modifications and extensions to CP2K. In order to reduce the chance of bugs being introduced into the code, and ensure that all parts of the code are working, we recommend that :. How does it work? The regression test suite is run using the do regtest.