libAtoms + QUIP

The libAtoms package is a software library written in Fortran 95+ for the purposes of carrying out molecular dynamics simulations. The QUIP package, built on top of libAtoms, implements a wide variety of interatomic potentials and tight binding quantum mechanics, and is also able to call external packages. Various hybrid combinations are also supported in the style of QM/MM.

We try to strike a compromise between readability of code and efficiency, and think of QUIP/libAtoms as a "developer's code": nice when you want to try new ideas quickly, but not competitive in efficiency with other major md codes such as LAMMPS, Gromacs etc. We use several extensions to the Fortran 95 standard in order to make the coding style more object oriented. Several compilers support all the necessary extensions in their recent versions, e.g. GNU v4.4 and later. Support in the Intel compiler suite is there in principle, but not every recent version has correct implementation, although we have not encountered many problems past version 11. Get in touch for a list of versions known to compile correctly if you encounter difficulties.

Licensing

Most of the publicly available version is released under the Gnu General Public license, version 2, with some portions in the public domain.

Download

Source code is available on GitHub, it is a public branch of our private repository that is periodically updated.

Documentation is part of the source code, type make doc, see also Quippy, which is a python library that wraps all functions in libAtoms and QUIP.

Potentials

The following interatomic potentials are presently coded or linked in QUIP:

  • BKS (van Beest, Kremer and van Santen) (silica)
  • EAM (fcc metals)
  • Fanourgakis-Xantheas (water)
  • Finnis-Sinclair (bcc metals)
  • Flikkema-Bromley
  • GAP (Gaussian Approximation Potentials: general many-body)
  • Guggenheim-!McGlashan
  • Brenner (carbon)
  • OpenKIM (general interface)
  • Lennard-Jones
  • Morse
  • Partridge-Schwenke (water monomer)
  • Stillinger-Weber (carbon, silicon, germanium)
  • SiMEAM (silicon)
  • Sutton-Chen
  • Tangney-Scandolo (silica, titania etc)
  • Tersoff (silicon, carbon)

The following tight-binding functional forms and parametrisations are implemented:
  • Bowler
  • DFTB
  • GSP
  • NRL-TB

The following external packages can be called
  • CASTEP
  • Vasp
  • CP2K
  • ASAP
  • ASE
  • Molpro

Mailing list

We operate a mailing list for users and a separate one for developers, if you would like to join, email Gabor Csanyi.

Current main contributors

  • University of Cambridge: Albert P. Bartók, Gábor Csányi, Alan Nichol, Letif Mones, Wojciech Szlachta
  • King's College London: James Kermode, Alessandro De Vita
  • Naval Research Laboratory, Washington DC: Noam Bernstein
  • Fraunhofer IWM, Freiburg: Lars Pastewka

Topic revision: r2 - 02 Jun 2014, GaborCsanyi
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