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.

针对石墨烯与碳纳米管，本文提出了一套解析基准测试集与一套简洁一致的Mathematica程序，该程序可用于验证所有基于反应经验键序（REBO）势实现的分子动力学代码。通过利用该基准测试集，我们对采用第二代Brenner势的LAMMPS（Large-scale Atomic/Molecular Massively Parallel Simulator）所生成的计算结果进行了校验，发现该代码在当前实现版本下得到的结果与基准测试集的参考值存在显著偏差，并给出了该偏差成因的相关佐证。