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

Published: 1 October 2016| Version 1 | DOI: 10.17632/s9g8t6tctg.1
Antonino Favata, Andrea Micheletti, Seunghwa Ryu, Nicola M. Pugno


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 b... Title of program: MDBenchmarks Catalogue Id: AFAS_v1_0 Nature of problem Testing commercial or open-source molecular dynamics codes implementing off-the-shelf REBO potentials on an analytical benchmark. Versions of this program held in the CPC repository in Mendeley Data AFAS_v1_0; MDBenchmarks; 10.1016/j.cpc.2016.06.005 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Surface Science, Condensed Matter Physics, Molecular Physics, Computational Physics