Basic scripts for performance analysis of different interatomic potentials: Tersoff, REBO-2000, AIREBO, LCBOP, PPBE-G, ReaxFF-C2013 and ReaxFF-CHO

Published: 30 October 2018| Version 2 | DOI: 10.17632/nnd9d4y2mb.2
Alexander Minkin


The computational performance of different classical interatomic potentials was evaluated for 100 steps of molecular dynamics for the (2000,0) carbon nanotube. The calculations were carried out using the serial version of LAMMPS from the 16th of May of 2018. The Tersoff, REBO-2000, AIREBO, LCBOP, PPBE-G, ReaxFF-C2013 and ReaxFF-CHO potentials for carbon systems were considered. The data include: (1) LAMMPS scripts (*.lammps), (2) parameters for the potentials (C.lcbop, CH.airebo, ffield.reax.c2013_mod, ffield.reax.cho, SiC.tersoff), (3) input data for the (2000,0) carbon nanotube with 6 elementary unit cells in the simulation box under periodic boundary conditions (init.dat, init.ppbeg.dat ), (4) output after 100 molecular dynamics steps in the NVE ensemble (logs/log.lammps.*), (5) additional files needed to run ReaxFF-C2013 and ReaxFF-CHO scripts (lmp_control, log.cite, param.qeq), and (6) the input table for the 1–3 repulsion term of the PPBE-G interatomic potential (file.table). The basic LAMMPS script for the PPBE-G potential was initially provided by Prof. Feng Wang.


Steps to reproduce

Put all scripts in one folder. Build the LAMMPS executable (lmp_executable) and add it to the same folder. Run the scripts by commands such as ./lmp_executable -i tersoff.lammps for Linux. See results in log.lammps after running each script.


Computational Materials Science, Carbon Nanotubes, Molecular Dynamics, Force Field