#### ClusterEnergyAndForces_4atom_Si__TE_815890809434_000

Title A single sentence description. Conjugate gradient relaxation of random atomic cluster of Si atoms 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 6.2 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 190 timesteps (each timestep = 0.001ps). Finally, the atomic positions were extracted and are used as the initial positions for the relaxation. Si 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. Daniel S. Karls Daniel S. Karls 2014 Click here to download this citation in BibTeX format. Not available TE_815890809434_000 ClusterEnergyAndForces_4atom_Si__TE_815890809434_000 https://openkim.org/cite/TE_815890809434_000 Test ClusterEnergyAndForces__TD_000043093022_000 1.5 100.00% Python

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