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

被引：10

作者：

Favata, Antonino ^{[1
]}

Micheletti, Andrea ^{[2
]}

Ryu, Seunghwa ^{[3
]}

Pugno, Nicola M. ^{[4
,5
,6
]}

机构：

[1] Univ Roma La Sapienza, Dept Struct & Geotech Engn, Rome, Italy

[2] Univ Roma Tor Vergata, Dipartimento Ingn Civile & Ingn Informat, Rome, Italy

[3] Korea Adv Inst Sci & Technol, Dept Mech Engn, Daejeon 34141, South Korea

[4] Univ Trent, Dept Civil Environm & Mech Engn, Lab Bioinspired & Graphene Nanomech, I-38100 Trento, Italy

[5] Fdn Bruno Kessler, Ctr Mat & Microsyst, Trento, Italy

[6] Queen Mary Univ London, Sch Engn & Mat Sci, London, England

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2016年 / 207卷

基金：

新加坡国家研究基金会; 欧洲研究理事会;

关键词：

REBO potentials; 2nd generation Brenner potential; LAMMPS; Benchmark; Carbon nanotubes; CARBON NANOTUBES; SINGLE;

D O I：

10.1016/j.cpc.2016.06.005

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

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.

引用

页码：426 / 431

页数：6

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