An analytical benchmark and a Mathematica program for MD codes: testing LAMMPS on the 2nd generation Brenner potential

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. Program summary Program title: MDBenchmarks Catalogue identifier: AFAS_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AFAS_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU GPL v3 No. of lines in distributed program, including test data, etc.: 22854 No. of bytes in distributed program, including test data, etc.: 369171 Distribution format: tar.gz Programming language: Mathematica 9. Computer: Any PC. Operating system: Any which supports Mathematica; tested under OS Yosemite. RAM: <5 gigabytes Classification: 7.7, 16.1, 16.13. Nature of problem: Testing commercial or open-source molecular dynamics codes implementing off-the-shelf REBO potentials on an analytical benchmark. Solution method: Analytical equilibrium conditions for achiral carbon nanotubes are implemented and solved, delivering benchmark values for the corresponding natural radius and cohesive energy; material properties (Young's modulus and Poisson coefficient) are also computed. Running time: Instantaneous, or a few seconds, depending on computer hardware