{ "title" "Conjugate gradient relaxation of random atomic cluster of Si atoms" "extended-id" "ClusterEnergyAndForces_3atom_Si__TE_740873897792_002" "test-driver" "ClusterEnergyAndForces__TD_000043093022_002" "species" [ "Si" ] "creator" "Daniel S. Karls" "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 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." "disclaimer" "See test driver source (ClusterEnergyAndForces__TD_000043093022_002) 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-id" "4d62befd-21c4-42b8-a472-86132e6591f3" "maintainer-id" "4d62befd-21c4-42b8-a472-86132e6591f3" "publication-year" "2018" "kim-api-version" "2.0" "executables" ["runner"] "domain" "openkim.org" }