forked from lijiext/lammps
111 lines
5.5 KiB
Plaintext
111 lines
5.5 KiB
Plaintext
ATC (Atom To Continuum methods)
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Reese Jones, Jeremy Templeton, Jonathan Zimmerman
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rjones@sandia.gov
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September 2009
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--------------
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This directory contains examples run using the AtC library in LAMMPS
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in its various coupling and post-processing modes. Descriptions of
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the files in each are provided below. In addition to the included
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output these examples will "dump" mesh-based data either in binary
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(Ensight) format or simple column-based text format (for gnuplot, for
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example).
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bar1d_thermal:
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input files:
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in.bar1d - Atoms comprise a subset of a 1D finite element bar,
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heated at the left end and cooled at the right end.
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A Gaussian isokinetic thermostat is used to keep the atomic
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kinetic temperature equal to the finite element temperature
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at the boundaries.
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in.bar1d_flux - Same setup and geometry as in.bar1d.
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A Gaussian isokinetic thermostat is used to transfer
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the FE heat flux to the atoms at the boundaries.
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Ar_thermal.mat - Material parameter file specifying
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the thermal properties of argon.
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temp.init - Initial set of atomic positions and velocities.
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output files:
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bar1d.log - LAMMPS log file generated by running in.bar1d.
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bar1d_flux.log - LAMMPS log file generated by running in.bar1d_flux.
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bar1d_two_temperature:
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input files:
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in.bar1d_ttm - Atoms comprise a subset of a 1D finite element bar,
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with a high fixed electron temperature on the left end
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and low fixed phonon and electron temperatures on the right end.
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A Gaussian isokinetic thermostat is used to transfer energy
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from the electron temperature field to the atoms.
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in.gaussianIC_ttm - Atoms fully overlap an FE mesh with an initially
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elevated electron temperature having a Gaussian distribution.
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in.no_atoms - Heating followed by relaxation is simulated on a FE mesh.
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in.uniform_exchange - Electron and kinetic temperatures are initially
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spatially uniform but out of equilibrium, followed by relaxation.
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in.uniform_heating - Initially equal electron and kinetic temperatures
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are subjected to heating of the kinetic temperature only. The kinetic
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temperature is fixed at both ends while the electrons are insulated.
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Ar_ttm.mat - Material parameter file specifying
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the kinetic and electric thermal properties of argon.
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Cu_ttm.mat - Material parameter file specifying
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the kinetic and electric thermal properties of copper.
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temp.init - Initial set of atomic positions and velocities for most cases.
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uniform_exchange_init.data - Initial set of atomic positions and velocities
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for in.uniform_exchange
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uniform_heating_init.data - Initial set of atomic positions and velocities
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for in.uniform_heating
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output files:
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bar1d_ttm.log - LAMMPS log file generated by running in.bar1d_ttm.
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gaussianIC_ttm.log - log file generated by running in.gaussianIC_ttm.
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no_atoms.log - LAMMPS log file generated by running in.no_atoms.
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uniform_exchange.log - log file generated by running in.uniform_exchange.
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uniform_heating.log - LAMMPS log file generated by running in.uniform_heating.
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hardy:
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input files:
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in.consistency - Small block of EAM Copper is used to confirm the
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consistency between the atc calculations of 1st Piola-Kirchhoff (P-K)
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stress, displacment gradient, and strain energy density for various
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amounts of uniaxial strain.
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in.eam_kernel_convergence - Block of EAM Gold is used to examine the
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variation of the atc estimate of 1st P-K stress with size of localization
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(averaging) volume. Volume is spherical, and kernel function
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is quartic depending on radial distance from sphere center.
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in.eam_unistrain_xxxx - Long block of EAM Copper is subjected to uniaxial
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stretching and estimates of 1st P-K stress, energy density, displacement
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and displacement gradient are calculated. The end-suffix denotes the
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localization volume shape and kernel function type:
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cell - 3D rectangular elements with step-functions at cell boundary
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mesh - 3D rectangular elements with linear "tent" functions
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qcylinder - cylindrical volume with quartic function dependent on
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distance from cylinder axis
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qsphere - spherical volume with quartic function dependent on
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distance from sphere center
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step - spherical volume with step-function at sphere boundary
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in.eam_volume_stretch - Small block of EAM Copper is equitriaxially
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stretched and estimates of 1st P-K stress, energy density, and mass
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density are calculated.
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in.nvt - Block of Lennard-Jones Argon is simulated at 30K for 1000 timesteps.
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output files:
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consistency.log - LAMMPS log file generated by running in.consistency
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consistency.screen - Screen/console output generated by running
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in.consistency
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eam_kernel_convergence.log - LAMMPS log file generated by running
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in.eam_kernel_convergence
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eam_kernel_convergence.screen - Screen/console output generated by running
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in.eam_kernel_convergence
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eam_unistrain_xxxx.log - LAMMPS log file generated by running
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in.eam_unistrain_xxxx
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eam_unistrain_xxxx.screen - Screen/console output generated by running
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in.eam_unistrain_xxxx ( xxxx = cell, mesh, qcylinder, qsphere, step )
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eam_volume_stretch.log - LAMMPS log file generated by running
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in.eam_volume_stretch
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eam_volume_stretchscreen - Screen/console output generated by running
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in.eam_volume_stretch
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nvt.log - LAMMPS log file generated by running in.nvt
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nvt.screen - Screen/console output generated by running in.nvt
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