forked from lijiext/lammps
59 lines
2.9 KiB
Plaintext
59 lines
2.9 KiB
Plaintext
=== USER-MESONT tools ===
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===============================
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The programs in this folder can be used to analyze the
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output of simulations using the CNT mesoscopic force
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field (USER-MESONT).
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dump2vtk.cpp converts output written in *.dump format (the
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sequence of columns must be "ATOMS id type x y z Es Eb Et
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Ek ix iy iz", the same as in the examples at examples\USER\mesont)
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into VTK format that can be visualized as a set of tubes in
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Paraview (or other packages). The executable takes 3 parameters:
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system.init - an input file with information about connections
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between cnt nodes, config.dump - LAMMPS output with snapshots,
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out - output folder for writing VTK files (must exist).
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Code TMDPotGen is designed to generate ASCII text files TPMSSTP.xrs
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and TPMA.xrs containing tabulated tubular potentials for
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single-walled CNTs with a given chirality (m,n). The input
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parameters for the code must be provided in the form of an ASCII
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text file TMDPotGen.xdt. The output of the code are files TPMSSTP.xrs
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and TPMA.xrs. All parameters in the tables are given in metal units.
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The generation of the tables takes approximately 4 hours.
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Code TMDGen is designed to generate initial samples composed of
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straight and dispersed nanotubes of given chirality and length at
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a given material density. In the generated samples, nanotubes are
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distributed with random positions and orientations. Both periodic
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and free boundary conditions are available along each axis of the
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system. The input parameters for the code must be provided in form
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of an ASCII text file TMDGen.xdt and include the following:
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LS0: sample size along z- and y-directions (A)
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HS0: sample size along z-direction (A)
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DS0: material density (g/cm^3)
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BC_X0: Type of boundary conditions along x-direction (0, Free; 1, Periodic)
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BC_Y0: Type of boundary conditions along y-direction (0, Free; 1, Periodic)
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BC_Z0: Type of boundary conditions along z-direction (0, Free; 1, Periodic)
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ChiIndM: First chirality index of nanotubes
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ChiIndN: Second chirality index of nanotubes
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LT0: Nanotube length (A)
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SegType: Parameter that defines how a nanotubes will be divided into
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segments(0, NSeg0 will be used; 1, LSeg0 will be used)
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NSeg0: Number of segments in every nanotube. Used if SegType = 0. Then
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LSeg0 = LT0 / NSeg0
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LSeg0: Length of segments in every nanotube. Used if SegType = 1. Then
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NSeg0 = [ LT0 / LSeg0 ]
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DeltaT: Minimum gap between nanotube walls in the generated sample (A)
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NAmax: Maximum number of attempts to add new nanotube to the sample
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GeomPrec: Precision of calculations (dimensionless).
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The output of the code is an ASCII text file TMDSample.init written in the
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LAMMPS format compatible with cnt atomic style. All parameters in the sample
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files generated with TMDGen are given in metal units.
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This packages were created by Maxim Shugaev (mvs9t@virginia.edu)
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at the University of Virginia and by Alexey N. Volkov (avolkov1@ua.edu)
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at the University of Alabama.
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