Name
Title | ||
|---|---|---|
An analytical benchmark and a Mathematica program for MD codes: Testing LAMMPS on the 2nd generation Brenner potential. |
Abstract | ||
|---|---|---|
An analytical benchmark and a simple consistent Mathematica program are proposed for graphene and carbon nanotubes, that may serve to test any molecular dynamics code implemented with REBO potentials. By exploiting the benchmark, we checked results produced by LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) when adopting the second generation Brenner potential, we made evident that this code in its current implementation produces results which are offset from those of the benchmark by a significant amount, and provide evidence of the reason. |
Year | DOI | Venue |
|---|---|---|
2016 | 10.1016/j.cpc.2016.06.005 | Computer Physics Communications |
Keywords | Field | DocType |
REBO potentials,2nd generation Brenner potential,LAMMPS,Benchmark,Carbon nanotubes | Nanotechnology,Byte,Mathematical optimization,Identifier,Massively parallel,Computer science,Equilibrium conditions,Computational science,Test data,Offset (computer science) | Journal |
Volume | ISSN | Citations |
207 | 0010-4655 | 0 |
PageRank | References | Authors |
0.34 | 0 | 4 |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Antonino Favata | 1 | 0 | 0.34 |
| Andrea Micheletti | 2 | 10 | 1.26 |
| Seunghwa Ryu | 3 | 0 | 0.34 |
| Nicola M. Pugno | 4 | 0 | 1.35 |