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A single sentence description.
Conjugate gradient relaxation of random atomic cluster of Si atoms
Description Computes the potential energy and forces of a random cluster of Si atoms and performs
a conjugate gradient relaxation of the positions. The positions of the atoms in this Test were
obtained by first randomly initializing a set of Si atoms in a cubic box of side length
3 Angstroms (fixed, reflective boundary conditions). Dynamics were then performed
in LAMMPS (http://lammps.sandia.gov) under a Tersoff (T2) potential by heating the system to ~4100K
under a Langevin thermostat for 86 timesteps (each timestep = 0.001ps). Finally, the
atomic positions were extracted and are used as the initial positions for the relaxation.
The supported atomic species.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
See test driver source (ClusterEnergyAndForces__TD_000043093022_000) for required formatting of xyz file. This
kimspec file was generated automatically using the openkim-pipeline `testgenie` utility
along with the template files in the test driver directory.
Contributor Daniel S. Karls
Maintainer Daniel S. Karls
Published on KIM 2014
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
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Citable Link https://openkim.org/cite/TE_352888096753_000
KIM Item TypeTest
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version1.5
Programming Language(s)
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100.00% Python

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This Test requires a Test Driver. Archives for the Test Driver ClusterEnergyAndForces__TD_000043093022_000 appear below.

ClusterEnergyAndForces__TD_000043093022_000.txz Tar+XZ Linux and OS X archive
ClusterEnergyAndForces__TD_000043093022_000.zip Zip Windows archive
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