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[Licence| Download | New Version Template] afas_v1_0.tar.gz(360 Kbytes)
Manuscript Title: An analytical benchmark and a Mathematica program for MD codes: testing LAMMPS on the 2nd generation Brenner potential
Authors: Antonino Favata, Andrea Micheletti, Seunghwa Ryu, Nicola M. Pugno
Program title: MDBenchmarks
Catalogue identifier: AFAS_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 207(2016)426
Programming language: Mathematica 9.
Computer: Any PC.
Operating system: Any which supports Mathematica; tested under OS Yosemite.
RAM: < 5 gigabytes
Keywords: REBO potentials, 2nd generation Brenner potential, LAMMPS, Benchmark, carbon nanotubes.
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