#### ClusterEnergyAndForces_5atom_Si__TE_466230069503_001

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 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. Si See test driver source (ClusterEnergyAndForces__TD_000043093022_001) 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. karls karls Daniel Karls 2014 Click here to download a citation in BibTeX format. TE_466230069503_001 ClusterEnergyAndForces_5atom_Si__TE_466230069503_001 https://openkim.org/cite/TE_466230069503_001 Test ClusterEnergyAndForces__TD_000043093022_001 1.9.0 LAMMPS ClusterEnergyAndForces_5atom_Si__TE_466230069503_000 ClusterEnergyAndForces 5atom Si TE_466230069503_001

### Models

Model Test Results Link to Test Results page Benchmark time
Usertime muliplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Tersoff_LAMMPS_Erhart_Albe_CSi__MO_903987585848_002 view 215
Tersoff_LAMMPS_Erhart_Albe_SiII_CSi__MO_408791041969_001 view 323
Tersoff_LAMMPS_Tersoff_PRB37_1988_Si__MO_245095684871_001 view 287
Tersoff_LAMMPS_Tersoff_PRB38_1988_Si__MO_186459956893_001 view 359
Tersoff_LAMMPS_Tersoff_PRB39_1989_CSi__MO_171585019474_001 view 215
Tersoff_LAMMPS_Tersoff_PRB39_1989_GeSi__MO_350526375143_001 view 287

### Errors

• No Errors associated with this Test

### Files

 ClusterEnergyAndForces_5atom_Si__TE_466230069503_001.txz Tar+XZ Linux and OS X archive ClusterEnergyAndForces_5atom_Si__TE_466230069503_001.zip Zip Windows archive