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50 lines
2.5 KiB
Plaintext
50 lines
2.5 KiB
Plaintext
# Pure HNS crystal, ReaxFF tests for benchmarking LAMMPS
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Authors: Mitchell Wood, Stan Moore, and Aidan Thompson, Sandia National Labs
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Date: 2017-10-17
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Questions: Mitchell Wood, mitwood@sandia.gov
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---------ReaxFF Benchmark Files---------
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1) in.reaxc.hns
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2) data.hns-equil
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3) ffield.reax.hns
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---------File Description---------
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1) LAMMPS input file for this test.
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The file is read line by line looking for keywords to set up this run.
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It will read in the configuration given by the argument of the read_data command, which is supplied in this distribution.
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The type of simulation is set by the 'fix' commands, dynamic charges are controlled with 'fix qeq' and the integration style is given as 'fix nve' here.
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More information about each of the individual commands can be found online at lammps.sandia.gov in the user manual section.
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*There are four free varaibles in this file, three of which control the size of the simulation and the last will dictate how many MD time steps are taken.
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*The size of the system is controlled by the 'replicate' command given the values of $x, $y and $z.
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*The number of timesteps taken is controlled by the 'run' command given the value of $t
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It is worth noting that these four free variables can be set at the command line when the simulation is invoked rather than editing the file by hand prior to each run.
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Example syntax:
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lmp_serial -in in.reaxc.hns -v x 2 -v y 2 -v z 2 -v t 100
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2) LAMMPS Data file for crystalline HNS
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This file matches the LAMMPS data format, more information about this data structure can be found at lammps.sandia.gov
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This particular data file is of the energetic material Hexanitrostilbene (HNS) with atom_style charge (id type q x y z).
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The file contains eight molecules (2 unit cells).
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Chemical Name: Hexanitrostilbene
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Molecule Composition: C14H6N6O12
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IUPAC Name: 1,3,5-Trinitro-2-[2-(2,4,6-trinitrophenyl)ethenyl]benzene
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Phyical Properties (Gerard F., Hardy A. Acta Cryst. (1988) 1283-1287)
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Density: 1.741 g/cc
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Crystal Structure: Monoclinic P2(1)/c
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Molecules per Unit Cell: 4
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Lattice Constants: a=22.326
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b=5.5706
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c=14.667
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beta=110.04 deg
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3) ReaxFF force field file.
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Details about this particular parameterization can be found in T.-R. Shan, R. R. Wixom, A. P. Thompson, "Atomistic Simulation of Nanoscale Void-Enhanced Initiation in Hexanitrostilbene", Proc. 15th International Detonation Symposium, pp. 962-969, SAND Number: SAND2014-15518J
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