{ {# FILENAME = kimspec.edn #} "extended-id" "ClusterEnergyAndForces_{{natoms}}atom_{{symbol}}__TE_{{kimnum}}_{{version}}" {# FILENAME = kimspec.edn #} "test-driver" "{{TEST_DRIVER_NAME}}" "disclaimer" "See test driver source ({{TEST_DRIVER_NAME}}) 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." "description" "Computes the potential energy and forces of a random cluster of {{symbol}} 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 {{symbol}} atoms in a cubic box of side length {{sidelength}} 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 {{numtimesteps}} timesteps (each timestep = 0.001ps). Finally, the atomic positions were extracted and are used as the initial positions for the relaxation." "species" [ "{{symbol}}" ] "kim-api-version" "1.5" "domain" "openkim.org" "title" "Conjugate gradient relaxation of random atomic cluster of {{symbol}} atoms" "pipeline-api-version" "1.0" }