EVALUATED PARAMETER REFERENCE

lj melt.

Browse the evaluated DIPL parameters for this pinned LAMMPS example. Values come from the bundled setup; a run using overrides can differ.

23 model parameters3 top-level groupsSource 8de817dd79bfExplore 3D graph ↗Browse schemas ↗Try an override ↗

What this reference shows

Each entry gives the effective value, type, description, and relevant constraints. Open “Schema & provenance” for additional metadata and links to DIPL source files at the recorded lines.

PARAMETER GROUP

Dynamics

5 parameters

dynamics.enforce_2d

enforce 2d

EFFECTIVE VALUEfalse

Constrain force and velocity components outside the 2D plane.

Try changing this parameter ↗

Type bool

Schema & provenance

Model metadata

Tags: lammps:param
Applied schemas: lj_dynamics
Supplied by schema: lj_dynamics

Source history

Declared at: projects/lammps/dipl/examples/lj_melt/../../profiles/schemas/lj.dip:105
Declaration: enforce_2d bool = false
Modified at: settings.dip:27
Modification: enforce_2d = false

dynamics.initial_temperature

initial temperature

EFFECTIVE VALUE3

Initial temperature used to draw atom velocities in LJ units.

Try changing this parameter ↗

Type float64

Validation {.} >= 0

Schema & provenance

Model metadata

Tags: lammps:param
Applied schemas: lj_dynamics
Supplied by schema: lj_dynamics
Validation condition: {.} >= 0

Source history

Declared at: projects/lammps/dipl/examples/lj_melt/../../profiles/schemas/lj.dip:95
Declaration: initial_temperature float
Modified at: settings.dip:25
Modification: initial_temperature = 3.0

dynamics.run_steps

run steps

EFFECTIVE VALUE250

Number of integration timesteps before any minimization phase.

Try changing this parameter ↗

Type int64

Validation {.} >= 0

Schema & provenance

Model metadata

Tags: lammps:param
Applied schemas: lj_dynamics
Supplied by schema: lj_dynamics
Validation condition: {.} >= 0

Source history

Declared at: projects/lammps/dipl/examples/lj_melt/../../profiles/schemas/lj.dip:114
Declaration: run_steps int
Modified at: settings.dip:29
Modification: run_steps = 250

dynamics.thermo_interval

thermo interval

EFFECTIVE VALUE50

Thermodynamic output interval during the dynamics run.

Try changing this parameter ↗

Type int64

Validation {.} > 0

Schema & provenance

Model metadata

Tags: lammps:param
Applied schemas: lj_dynamics
Supplied by schema: lj_dynamics
Validation condition: {.} > 0

Source history

Declared at: projects/lammps/dipl/examples/lj_melt/../../profiles/schemas/lj.dip:109
Declaration: thermo_interval int
Modified at: settings.dip:28
Modification: thermo_interval = 50

dynamics.velocity_seed

velocity seed

EFFECTIVE VALUE87287

Random seed for reproducible initial velocities.

Try changing this parameter ↗

Type int64

Validation {.} > 0

Schema & provenance

Model metadata

Tags: lammps:param
Applied schemas: lj_dynamics
Supplied by schema: lj_dynamics
Validation condition: {.} > 0

Source history

Declared at: projects/lammps/dipl/examples/lj_melt/../../profiles/schemas/lj.dip:100
Declaration: velocity_seed int
Modified at: settings.dip:26
Modification: velocity_seed = 87287

PARAMETER GROUP

Geometry

10 parameters

geometry.atom_mass

atom mass

EFFECTIVE VALUE1

Mass of the sole atom type in reduced LJ units.

Try changing this parameter ↗

Type float64

Validation {.} > 0

Schema & provenance

Model metadata

Tags: lammps:param
Applied schemas: lj_geometry
Supplied by schema: lj_geometry
Validation condition: {.} > 0

Source history

Declared at: projects/lammps/dipl/examples/lj_melt/../../profiles/schemas/lj.dip:44
Declaration: atom_mass float = 1
Modified at: settings.dip:12
Modification: atom_mass = 1.0

geometry.dimension

dimension

EFFECTIVE VALUE3

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

Try changing this parameter ↗

Type int64

Schema & provenance

Model metadata

Tags: lammps:param
Applied schemas: lj_geometry
Supplied by schema: lj_geometry
Allowed options: 2, 3

Source history

Declared at: projects/lammps/dipl/examples/lj_melt/../../profiles/schemas/lj.dip:5
Declaration: dimension int = 3
Modified at: settings.dip:3
Modification: dimension = 3

geometry.lattice_density

lattice density

EFFECTIVE VALUE0.8442

Reduced number density passed to the lattice command.

Try changing this parameter ↗

Type float64

Validation {.} > 0

Schema & provenance

Model metadata

Tags: lammps:param
Applied schemas: lj_geometry
Supplied by schema: lj_geometry
Validation condition: {.} > 0

Source history

Declared at: projects/lammps/dipl/examples/lj_melt/../../profiles/schemas/lj.dip:15
Declaration: lattice_density float
Modified at: settings.dip:5
Modification: lattice_density = 0.8442

geometry.lattice_style

lattice style

EFFECTIVE VALUE"fcc"

Lattice geometry used to create the initial atoms.

Try changing this parameter ↗

Type str

Schema & provenance

Model metadata

Tags: lammps:param
Applied schemas: lj_geometry
Supplied by schema: lj_geometry
Allowed options: fcc, sq2

Source history

Declared at: projects/lammps/dipl/examples/lj_melt/../../profiles/schemas/lj.dip:10
Declaration: lattice_style str
Modified at: settings.dip:4
Modification: lattice_style = "fcc"

geometry.xhi

xhi

EFFECTIVE VALUE10

Upper x coordinate of the simulation box in lattice units.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: lammps:param
Applied schemas: lj_geometry
Supplied by schema: lj_geometry

Source history

Declared at: projects/lammps/dipl/examples/lj_melt/../../profiles/schemas/lj.dip:24
Declaration: xhi float
Modified at: settings.dip:7
Modification: xhi = 10

geometry.xlo

xlo

EFFECTIVE VALUE0

Lower x coordinate of the simulation box in lattice units.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: lammps:param
Applied schemas: lj_geometry
Supplied by schema: lj_geometry

Source history

Declared at: projects/lammps/dipl/examples/lj_melt/../../profiles/schemas/lj.dip:20
Declaration: xlo float = 0
Modified at: settings.dip:6
Modification: xlo = 0

geometry.yhi

yhi

EFFECTIVE VALUE10

Upper y coordinate of the simulation box in lattice units.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: lammps:param
Applied schemas: lj_geometry
Supplied by schema: lj_geometry

Source history

Declared at: projects/lammps/dipl/examples/lj_melt/../../profiles/schemas/lj.dip:32
Declaration: yhi float
Modified at: settings.dip:9
Modification: yhi = 10

geometry.ylo

ylo

EFFECTIVE VALUE0

Lower y coordinate of the simulation box in lattice units.

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: lammps:param
Applied schemas: lj_geometry
Supplied by schema: lj_geometry

Source history

Declared at: projects/lammps/dipl/examples/lj_melt/../../profiles/schemas/lj.dip:28
Declaration: ylo float = 0
Modified at: settings.dip:8
Modification: ylo = 0

geometry.zhi

zhi

EFFECTIVE VALUE10

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

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: lammps:param
Applied schemas: lj_geometry
Supplied by schema: lj_geometry

Source history

Declared at: projects/lammps/dipl/examples/lj_melt/../../profiles/schemas/lj.dip:40
Declaration: zhi float
Modified at: settings.dip:11
Modification: zhi = 10

geometry.zlo

zlo

EFFECTIVE VALUE0

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

Try changing this parameter ↗

Type float64

Schema & provenance

Model metadata

Tags: lammps:param
Applied schemas: lj_geometry
Supplied by schema: lj_geometry

Source history

Declared at: projects/lammps/dipl/examples/lj_melt/../../profiles/schemas/lj.dip:36
Declaration: zlo float
Modified at: settings.dip:10
Modification: zlo = 0

PARAMETER GROUP

Interactions

8 parameters

interactions.cutoff

cutoff

EFFECTIVE VALUE2.5

Distance cutoff for the LJ pair style and pair coefficient.

Try changing this parameter ↗

Type float64

Validation {.} > 0

Schema & provenance

Model metadata

Tags: lammps:param
Applied schemas: lj_interactions
Supplied by schema: lj_interactions
Validation condition: {.} > 0

Source history

Declared at: projects/lammps/dipl/examples/lj_melt/../../profiles/schemas/lj.dip:63
Declaration: cutoff float = 2.5
Modified at: settings.dip:17
Modification: cutoff = 2.5

interactions.epsilon

epsilon

EFFECTIVE VALUE1

LJ energy scale epsilon in reduced units.

Try changing this parameter ↗

Type float64

Validation {.} > 0

Schema & provenance

Model metadata

Tags: lammps:param
Applied schemas: lj_interactions
Supplied by schema: lj_interactions
Validation condition: {.} > 0

Source history

Declared at: projects/lammps/dipl/examples/lj_melt/../../profiles/schemas/lj.dip:53
Declaration: epsilon float = 1
Modified at: settings.dip:15
Modification: epsilon = 1.0

interactions.neighbor_check

neighbor check

EFFECTIVE VALUEfalse

Whether to check atom motion before rebuilding the neighbor list.

Try changing this parameter ↗

Type bool

Schema & provenance

Model metadata

Tags: lammps:param
Applied schemas: lj_interactions
Supplied by schema: lj_interactions

Source history

Declared at: projects/lammps/dipl/examples/lj_melt/../../profiles/schemas/lj.dip:87
Declaration: neighbor_check bool
Modified at: settings.dip:22
Modification: neighbor_check = false

interactions.neighbor_delay

neighbor delay

EFFECTIVE VALUE0

Minimum delay before a neighbor-list rebuild.

Try changing this parameter ↗

Type int64

Validation {.} >= 0

Schema & provenance

Model metadata

Tags: lammps:param
Applied schemas: lj_interactions
Supplied by schema: lj_interactions
Validation condition: {.} >= 0

Source history

Declared at: projects/lammps/dipl/examples/lj_melt/../../profiles/schemas/lj.dip:82
Declaration: neighbor_delay int = 0
Modified at: settings.dip:21
Modification: neighbor_delay = 0

interactions.neighbor_every

neighbor every

EFFECTIVE VALUE20

Neighbor-list rebuild check interval in timesteps.

Try changing this parameter ↗

Type int64

Validation {.} > 0

Schema & provenance

Model metadata

Tags: lammps:param
Applied schemas: lj_interactions
Supplied by schema: lj_interactions
Validation condition: {.} > 0

Source history

Declared at: projects/lammps/dipl/examples/lj_melt/../../profiles/schemas/lj.dip:77
Declaration: neighbor_every int
Modified at: settings.dip:20
Modification: neighbor_every = 20

interactions.neighbor_skin

neighbor skin

EFFECTIVE VALUE0.3

Extra neighbor-list skin distance in LJ length units.

Try changing this parameter ↗

Type float64

Validation {.} > 0

Schema & provenance

Model metadata

Tags: lammps:param
Applied schemas: lj_interactions
Supplied by schema: lj_interactions
Validation condition: {.} > 0

Source history

Declared at: projects/lammps/dipl/examples/lj_melt/../../profiles/schemas/lj.dip:72
Declaration: neighbor_skin float = 0.3
Modified at: settings.dip:19
Modification: neighbor_skin = 0.3

interactions.shift_potential

shift potential

EFFECTIVE VALUEfalse

Shift the pair potential to zero at the cutoff.

Try changing this parameter ↗

Type bool

Schema & provenance

Model metadata

Tags: lammps:param
Applied schemas: lj_interactions
Supplied by schema: lj_interactions

Source history

Declared at: projects/lammps/dipl/examples/lj_melt/../../profiles/schemas/lj.dip:68
Declaration: shift_potential bool = false
Modified at: settings.dip:18
Modification: shift_potential = false

interactions.sigma

sigma

EFFECTIVE VALUE1

LJ length scale sigma in reduced units.

Try changing this parameter ↗

Type float64

Validation {.} > 0

Schema & provenance

Model metadata

Tags: lammps:param
Applied schemas: lj_interactions
Supplied by schema: lj_interactions
Validation condition: {.} > 0

Source history

Declared at: projects/lammps/dipl/examples/lj_melt/../../profiles/schemas/lj.dip:58
Declaration: sigma float = 1
Modified at: settings.dip:16
Modification: sigma = 1.0

Generated from SNT's Brief++ JSON document for projects/lammps/dipl/examples/lj_melt/DIPfile. Version: 0.9.3. The parameter values describe this bundled example; inspect a run's environment.diph5 to see overridden values.