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Manuscript Title: Atomsk: a tool for manipulating and converting atomic data files
Authors: P. Hirel
Program title: Atomsk
Catalogue identifier: AEXM_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 197(2015)212
Programming language: Fortran 90.
Computer: All computers with a Fortran compiler supporting at least Fortran 90.
Operating system: All operating systems with such a compiler. Some of the Makefiles and scripts depend on a Unix-like system and need modification under Windows.
RAM: Typically 32 bytes x N , where N is the number of particles
Keywords: Atomistic simulations, File conversion, Dislocation, Polycrystal, Nye tensor.
Classification: 4.14, 7.1.

External routines: LAPACK

Nature of problem:
Atomistic simulations require the generation of atomic data files. Few software are available to construct atomic systems containing dislocations, especially in anisotropic media.

Solution method:
Atomsk is a unified program that allows to generate, convert and transform atomic systems for the purposes of ab initio calculations, classical atomistic simulations, or visualization. It supports many lattice types, all atom chemical species, and supports systems described with the ionic core-shell model. It allows to construct dislocations and analyze them, and perform post-treatment of simulation output files.

no support for molecular bonds; limit of 2 billions particles.

Unusual features:
dislocations in anisotropic media; computation of the Nye tensor; generation of polycrystal from any type of lattice; support for ionic core-shell models and analysis of electric polarization.

Additional comments:
the program and its documentation are available at:

Running time:
spans from a fraction of a second to several minutes depending on the number of particles in the atomic system, the mode, and the machine performance.