Reusable structure.

Boundary velocity for planar Couette flow.

• upper_wall_speedvalue · float64

  Tangential velocity assigned to the upper wall atoms.

Two-dimensional channel geometry and fixed wall groups for driven Lennard-Jones flow.

• lattice_densityvalue · float64

  Hexagonal lattice density used to create the channel atoms.

  Condition: {.} > 0
• xlovalue · float64

  Lower x bound of the 2D channel.

• xhivalue · float64

  Upper x bound of the 2D channel.

• ylovalue · float64

  Lower y bound of the channel.

• yhivalue · float64

  Upper y bound of the channel.

• zlovalue · float64

  Lower z bound of the thin 2D simulation box.

• zhivalue · float64

  Upper z bound of the thin 2D simulation box.

• lower_wall_topvalue · float64

  Upper y boundary of the lower fixed wall group.

• upper_wall_bottomvalue · float64

  Lower y boundary of the upper fixed wall group.

• atom_massvalue · float64

  Mass assigned to each of the three atom types in reduced LJ units.

  Condition: {.} > 0

Lennard-Jones interaction and neighbor-list controls for the flow channel.

• cutoffvalue · float64

  Lennard-Jones cutoff used for pair_style and pair_coeff.

  Condition: {.} > 0
• neighbor_skinvalue · float64

  Neighbor-list skin distance.

  Condition: {.} > 0
• neighbor_delayvalue · int32

  Minimum delay before checking for a neighbor-list rebuild.

  Condition: {.} >= 0

Initial velocities, temperature rescaling, and integration controls.

• initial_temperaturevalue · float64

  Initial temperature for mobile flow atoms.

  Condition: {.} >= 0
• velocity_seedvalue · int32

  Seed for the initial mobile-atom velocity distribution.

  Condition: {.} > 0
• rescale_everyvalue · int32

  Temperature-rescale interval in timesteps.

  Condition: {.} > 0
• rescale_windowvalue · float64

  Temperature-rescale window in reduced temperature units.

  Condition: {.} >= 0
• timestepvalue · float64

  Integration timestep in reduced LJ units.

  Condition: {.} > 0
• thermo_intervalvalue · int32

  Thermodynamic output interval.

  Condition: {.} > 0
• run_stepsvalue · int32

  Number of timesteps for the driven-flow run.

  Condition: {.} >= 0

Initial velocity, integration, and run controls.

• initial_temperaturevalue · float64

  Initial temperature used to draw atom velocities in LJ units.

  Condition: {.} >= 0
• velocity_seedvalue · int32

  Random seed for reproducible initial velocities.

  Condition: {.} > 0
• enforce_2dvalue · bool

  Constrain force and velocity components outside the 2D plane.

• thermo_intervalvalue · int32

  Thermodynamic output interval during the dynamics run.

  Condition: {.} > 0
• run_stepsvalue · int32

  Number of integration timesteps before any minimization phase.

  Condition: {.} >= 0

Simulation dimensionality and atom generation from a lattice.

• dimensionvalue · int32

  Spatial dimension; the melt uses the 3D default and the minimization example uses 2D.

  Options: 2, 3
• lattice_stylevalue · str

  Lattice geometry used to create the initial atoms.

  Options: fcc, sq2
• lattice_densityvalue · float64

  Reduced number density passed to the lattice command.

  Condition: {.} > 0
• xlovalue · float64

  Lower x coordinate of the simulation box in lattice units.

• xhivalue · float64

  Upper x coordinate of the simulation box in lattice units.

• ylovalue · float64

  Lower y coordinate of the simulation box in lattice units.

• yhivalue · float64

  Upper y coordinate of the simulation box in lattice units.

• zlovalue · float64

  Lower z coordinate; 2D LAMMPS still needs a finite z extent.

• zhivalue · float64

  Upper z coordinate; 2D LAMMPS still needs a finite z extent.

• atom_massvalue · float64

  Mass of the sole atom type in reduced LJ units.

  Condition: {.} > 0

Lennard-Jones pair potential and neighbor-list controls.

• epsilonvalue · float64

  LJ energy scale epsilon in reduced units.

  Condition: {.} > 0
• sigmavalue · float64

  LJ length scale sigma in reduced units.

  Condition: {.} > 0
• cutoffvalue · float64

  Distance cutoff for the LJ pair style and pair coefficient.

  Condition: {.} > 0
• shift_potentialvalue · bool

  Shift the pair potential to zero at the cutoff.

• neighbor_skinvalue · float64

  Extra neighbor-list skin distance in LJ length units.

  Condition: {.} > 0
• neighbor_everyvalue · int32

  Neighbor-list rebuild check interval in timesteps.

  Condition: {.} > 0
• neighbor_delayvalue · int32

  Minimum delay before a neighbor-list rebuild.

  Condition: {.} >= 0
• neighbor_checkvalue · bool

  Whether to check atom motion before rebuilding the neighbor list.

Optional post-run energy minimization in the pinned 2D example.

• thermo_interval_after_runvalue · int32

  Thermodynamic output interval during minimization.

  Condition: {.} > 0
• energy_tolerancevalue · float64

  Energy convergence tolerance for minimization.

  Condition: {.} >= 0
• force_tolerancevalue · float64

  Force convergence tolerance for minimization.

  Condition: {.} >= 0
• max_iterationsvalue · int32

  Maximum optimizer iterations.

  Condition: {.} > 0
• max_evaluationsvalue · int32

  Maximum force/energy evaluations.

  Condition: {.} > 0

Wall constraints and body force for planar Poiseuille flow.

• upper_wall_forcevalue · float64

  Normal force applied to upper wall atoms by aveforce.

• flow_accelerationvalue · float64

  Streamwise force per mobile atom.