Mobile Chemistry Portal
hosted by J. Heyrovskı
Institute of Physical Chemistry of the CAS, v.v.i.
(Department of Molecular Electrochemistry and Catalysis)
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Mobile Chemistry Portal hosted by J. Heyrovskı
Institute of Physical Chemistry of the CAS, v.v.i.
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CP2K Authors CP2K developers group (as stated in GitHub repository) including Joost VandeVondele, Tiziano Müller, Ole Schütt, Matthias Krack, Jürg Hutter and many others Homepage The project homepage provides complete documentation concerning the source code, precompiled binaries, manual, tutorials, examples, FAQ and many useful links. Source Source code is available in the official GitHub repository. All the resulting releases can be downloaded from the project homepage. Useful comments on compilation in the Cygwin environment as well as the corresponding binaries are presented by Aoyama Iwao in his Github repository. Reference CP2K, A. General Program to Perform Molecular Dynamics Simulations. CP2k developers group under the terms of the GNU General Public License. Description & Use
CP2K is an
universal quantum chemistry and solid state physics
computational package
capable of preforming calculations on all states of matter. The utilized
theory levels include DFTB, LDA, GGA, MP2, RPA, semi-empirical
methods (AM1, PM3, PM6, RM1, MNDO) and
classical force fields (AMBER, CHARMM). Moreover,
CP2K can do simulations of molecular dynamics, metadynamics,
Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level
spectroscopy, energy minimization, and transition state optimization
using NEB or dimer method. (Detailed overview of features
is available in the homepage.) Use in command line / shell:
cp2k
-i [name of
input
file] -o [name of the
output
file]
or
./cp2k
-i [name of
input
file] -o [name of the
output
file]
The result will appear in the same location. Program status The current package contains CP2K binaries of version 4.0 (Development Version) with the minimal requirements compiled for the particular hardware platforms. License CP2K The distribution of CP2K binaries is published for free (under GPL v.3) at Mobile Chemistry Portal and Google Play Store with kind permission of Tiziano Müller. Both the slightly modified source codes for generic Android binaries as well as for the binaries adapted to running in a standard Android filesystem (with defined hardlinks to each used file) are available for download below. The included data files (basis sets, manual, examples and tests) were taken from the official source code distribution. MinGW The Windows version contains few essential dynamic link libraries which are part of MinGW runtime.
Copyright (c) 2012 MinGW.org project BLAS CP2K binaries for Android offered by us were statically linked to BLAS library (freely-available software package, available in the homepage). The Windows package contains the corresponding dynamic library. LAPACK CP2K binaries for Android offered by us were statically linked to LAPACK library (released under modified BSD license, check the homepage for details). The Windows package contains the corresponding dynamic library. X11-Basic GUI of the Windows version was built using X11-Basic (by Markus Hoffmann) framework. For correct functionality, SDL library (available under GNU LGPL license) is included in package. Advanced Installer The MSI installer for Windows was created using the Advanced Installer (Freeware edition). Distribution (A) Self-extracting installers with graphical user interface (recommended for most users)
(B) Binaries, sources and corresponding documentation (for advanced users) Android up to 4.4 (Kitkat) (obsolete) In case of your interest, please contact us by e-mail. Android 5.0 (Lollipop) und later (position independent executables)
Windows version
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