{ "title" "Conjugate gradient relaxation of random atomic cluster of Si atoms" "extended-id" "ClusterEnergyAndForces_3atom_Si__TE_401987354457_001" "test-driver" "ClusterEnergyAndForces__TD_000043093022_001" "species" [ "Si" ] "creator" "Daniel Karls" "description" "Computes the potential energy and forces of a random cluster of Si atoms and performs\na conjugate gradient relaxation of the positions. The positions of the atoms in this Test were\nobtained by first randomly initializing a set of Si atoms in a cubic box of side length\n3 Angstroms (fixed, reflective boundary conditions). Dynamics were then performed\nin LAMMPS (http://lammps.sandia.gov) under a Tersoff (T2) potential by heating the system to ~4100K\nunder a Langevin thermostat for 86 timesteps (each timestep = 0.001ps). Finally, the\natomic positions were extracted and are used as the initial positions for the relaxation." "disclaimer" "See test driver source (ClusterEnergyAndForces__TD_000043093022_001) for required formatting of xyz file. This\nkimspec file was generated automatically using the openkim-pipeline `testgenie` utility\nalong with the template files in the test driver directory." "contributor-id" "4d62befd-21c4-42b8-a472-86132e6591f3" "maintainer-id" "4d62befd-21c4-42b8-a472-86132e6591f3" "publication-year" "2014" "kim-api-version" "1.9.0" "pipeline-api-version" "1.0" "domain" "openkim.org" }