forked from lijiext/lammps
Updated to current set of examples.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10636 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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@ -13,55 +13,90 @@ 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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cauchy_born:
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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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in.cb_biaxial
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in.cb_shear
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in.cb_unistrain_XXX
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in.cb_volumetric
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in.flying_cube
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in.ftcb_constV
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in.read_xref
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Ar_CauchyBornXXX.mat
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Au_CauchyBornXXX.mat
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Au_eamXXX.mat
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Cu_CauchyBorn.mat
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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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XXX.screen - Screen/console output generated by running in.XXX
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drift_diffusion
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input files:
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in.convective_pulse - 1D Haynes-Schockley pulse in copper with electron convection
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in.ddm_schrodinger - 1D Haynes Schockley pulse in silicon using Schrodinger-Poisson model for electron density
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in.finite_well - Quasi-static, 1D Schrodinger-Poisson electron density in a finite energy well
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in.no_atoms_ddm - 1D Haynes--Schockley pulse in silicon with drift from an applied potential
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in.null_material_ddm - 2D Argon drift diffusion with part of the region not including electron effects but including the electric potential
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in.poisson1d_noatoms - Static 1D drift-diffusion model in silicon with a self consistent poisson solution for the electron density
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in.poisson2d_noatoms - Static 2D drift-diffusion model in a CNT with a self consistent poisson solution for the electron density
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in.schrodinger_poisson2d_XXX -Static 2D drift-diffusion model in silicon with a schrodinger-poisson solution for the elctron desntiy and electric fields and different mechanisms for drift: no-atoms (follows electric field), convective (electron convection), Jconstraint (conservation of current)
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XXX_ddm_XXX.mat - Two-temperature and electron diffusion properties
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XXX_cddm.mat - Two-temperaure, electron diffusion and convection properties
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XXX_schrodinger.mat - Two-temperature, electron diffusion (and sometimes convection), and Schrodinger-Poisson parameters
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Si_ddm_thermopower.mat -
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output files:
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XXX.screen - Screen/console output generated by running in.XXX
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elastic:
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input files:
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in.bar1d - Quasi-1D elastic wave propagation with coupling using momentum constraints
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in.bar1d_damped - Quasi-1D elastic wave propagation with damped materials and ghost atoms for propagating waves out of MD region
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in.bar1d_flux - Quasi-1D elastic wave propagation with coupling using boundary stresses from FEM
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in.bar1d_frac_step - Quasi-1D elastic wave propagation with a fractional step time integrator
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in.bar1d_ghost_flux - Quasi-1D elastic wave propagation with coupling using boundary stresses from ghost atoms
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in.bar1d_thermo_elastic - Quasi-1D finite temperature elastic wave propagation
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in.cnt_electrostatic - Mechanical response of CNT with fixed charge density in an electric field
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in.cnt_electrostatic2 - Mechanical reponse of CNT with self-consistent charge density and electric field
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in.cnt_fixed_charge - Mechancial response of CNT with fixed atomic charges in an electric field
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in.eam_energy - Quasi-static/quasi-1D coupling and transfer extraction of energy density for EAM gold
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in.electron_density - Mechanical response of differnt CNT models with a self-consistent electron density and electric field
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in.electrostatic_bending_dos - Quasi-static bending of a CNT using a quantum density of states model for electron density
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in.no_atoms - FE solution of a box subject to an initial displacement condition
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in.no_atoms_cb - FE solution of a box subject to an initial displacement condition with a Cauchy-Born material model
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in.no_atoms_cb_linear -FE solution of a box subject to an initial displacement condition with a linear Cauchy-Born material model
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Ar_CauchyBornLinear.mat - Linear Cauchy Born material model for argon
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Ar_CauchyBorn.mat - Cauchy-Born material model for argon
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Ar_damped.mat - Argon elastic and fictitious damping material properties
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Ar_elastic.mat - Argon elastic properties
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Ar_thermo_elastic.mat - Argon elastic and thermal properties
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Au_elastic.mat - Gold elastic properties
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CNT_electrostatic2.mat - CNT elastic, electric field, and linear field/electron density properties
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CNT_electrostatic.mat - CNT elastic and electric field properties
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CNT_id.mat - CNT elastic and electric field properties
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CNT.mat - Mechanical, electrical, and various field/electron density properties
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output files:
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XXX.screen - Screen/console output generated by running in.XXX
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fluids:
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input_files:
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in.bar1d_fluids - Quasi-1D FE/MD temperature coupling for liquid argon
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in.concentration - Quasi-1D double layer with ion concentration controlled in some elements
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in.conducting_interface - Quasi-2D double layer with a material model for a conducting solid
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in.dielectric_interface - Quasi-2D double layer with a material model for a dielectric solid
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in.double_layer - 3D double layer charging
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in.liquid_electrostatic - Quasi-1D double layer with a fixed potential surface
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in.opp_force - Computes electrostatic interactions between two oppositely charged groups in an argon lattice
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in.poisson - Computes electrostatic interactions in a charged LJ fluid
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in.shear_flow - Poisseuille flow
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in.shear_no_atoms - No atom viscosity solution
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Ar_electrostatic.mat - Liquid argon density and electrical properties
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Ar_species_dl.mat - Faux mass density and electrical properties
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Ar_species.mat - Electrical properties
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Ar_thermal.mat - thermal properties of liquid argon
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Ar_visc_no_atoms.mat - Viscous flow model
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Ar_viscosity.mat - Viscous flow properties for liquid argon
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hardy:
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input files:
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@ -87,23 +122,116 @@ hardy:
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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.eshelby_static - Static calculation of eshelby stress.
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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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XXX.log - LAMMPS log file generated by running in.XXX
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XXX.screen - Screen/console output generated by running in.XXX
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elastic:
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input files:
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in.bar1d - Quasi-1D elastic wave propagation with coupling using momentum constraints
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in.bar1d_damped - Quasi-1D elastic wave propagation with damped materials and ghost atoms for propagating waves out of MD region
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in.bar1d_flux - Quasi-1D elastic wave propagation with coupling using boundary stresses from FEM
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in.bar1d_frac_step - Quasi-1D elastic wave propagation with a fractional step time integrator
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in.bar1d_ghost_flux - Quasi-1D elastic wave propagation with coupling using boundary stresses from ghost atoms
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in.bar1d_thermo_elastic - Quasi-1D finite temperature elastic wave propagation
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in.cnt_electrostatic - Mechanical response of CNT with fixed charge density in an electric field
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in.cnt_electrostatic2 - Mechanical reponse of CNT with self-consistent charge density and electric field
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in.cnt_fixed_charge - Mechancial response of CNT with fixed atomic charges in an electric field
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in.eam_energy - Quasi-static/quasi-1D coupling and transfer extraction of energy density for EAM gold
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in.electron_density - Mechanical response of differnt CNT models with a self-consistent electron density and electric field
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in.electrostatic_bending_dos - Quasi-static bending of a CNT using a quantum density of states model for electron density
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in.no_atoms - FE solution of a box subject to an initial displacement condition
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in.no_atoms_cb - FE solution of a box subject to an initial displacement condition with a Cauchy-Born material model
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in.no_atoms_cb_linear -FE solution of a box subject to an initial displacement condition with a linear Cauchy-Born material model
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Ar_CauchyBornLinear.mat - Linear Cauchy Born material model for argon
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Ar_CauchyBorn.mat - Cauchy-Born material model for argon
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Ar_damped.mat - Argon elastic and fictitious damping material properties
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Ar_elastic.mat - Argon elastic properties
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Ar_thermo_elastic.mat - Argon elastic and thermal properties
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Au_elastic.mat - Gold elastic properties
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CNT_electrostatic2.mat - CNT elastic, electric field, and linear field/electron density properties
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CNT_electrostatic.mat - CNT elastic and electric field properties
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CNT_id.mat - CNT elastic and electric field properties
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CNT.mat - Mechanical, electrical, and various field/electron density properties
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output files:
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XXX.screen - Screen/console output generated by running in.XXX
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mesh:
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input_files:
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in.gaussianICXd_YYY - Initial Gaussian temperature profile in X dimensions (1/2) decay using a YYY mesh type (hex, hex20, hex27, tet
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in.kernel2d_YYY - hardy post-processing of initial Gaussian temperature profiles using a YYY mesh type (hex,tet)
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in.mesh2d_tet - field-based hardy post-processing of initial Gaussian temperature profile using a 2d tet mesh
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in.semicircle - heated semi-cicular domain using an unstructured 2d hex mesh
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Ar_ttm.mat - two-temperature material model for argon
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output files:
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XXX.screen - Screen/console output generated by running in.XXX
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molecule:
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input_files:
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in.harmonic_bonds - Stress and heat flux calculation for a bonded lattice
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in.polarize - Polarization calculation for water subject to an electric field
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in.quartic_bonds - Stress and energy calculation for a system with bonds and pairs
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in.water - Water polarization from an applied field using multiscale-based atomic weights
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water.mat - Electrical properties for water cases
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output files:
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XXX.screen - Screen/console output generated by running in.XXX
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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_all_atoms - Fixed temperature and fixed flux boundary conditions are applied to a quasi-1D bar of atoms
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in.bar1d_combined - Quasi-1D coupled heat flux using the kinetic + potential energy definition
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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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in.bar1d_frac_step - Quasi-1D all atom heat flux with fixed temperature boundaries using fractional step time integration
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in.bar1d_hoover - Quasi-1D coupled heat flux using the kinetic + potential energy definition and fixed-temperature coupling mode
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in.bar1d_interpolate - Quasi-1D coupled heat flux using the interpolation-based reconstruction to estimate the heat flux
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in.bar1d_lumped - Quasi-1D coupled heat flux using localized heat flux control and time filtering
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in.no_atoms - FE solution to a heat source temperature distribution
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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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XXX.log - LAMMPS log file generated by running in.XXX
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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.cutout - demonstrates how to delete elements from an intrinsic atc mesh.
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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.restart - Demonstrates how to use atc restart commands.
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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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XXX.log - LAMMPS log file generated by running in.XXX
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