lammps_generate_workflow
Create a multi-step LAMMPS input script that sequentially runs minimization, equilibration, and production phases.
Instructions
Generate a multi-step LAMMPS workflow (minimize → equilibrate → production).
Creates a complete input script with three sequential phases:
Energy minimization (optional)
Equilibration (NVT or NPT)
Production run (with optional shear)
Args: atoms_per_side: Number of unit cells per side. lattice_spacing: Lattice constant. potential: Interatomic potential type. epsilon: LJ energy parameter. sigma: LJ length parameter. cutoff: Pair potential cutoff. timestep: Integration timestep. n_minimize_steps: Number of minimization steps (0 to skip). n_equilibrate_steps: Number of equilibration steps. equilibrate_temp: Temperature for equilibration. equilibrate_ensemble: Ensemble for equilibration. n_production_steps: Number of production steps. production_temp: Temperature for production. production_ensemble: Ensemble for production. production_pressure: Pressure for production (if NPT). apply_shear: Apply shear during production. shear_rate: Shear strain rate. shear_direction: Shear plane (xy, xz, yz). dump_freq: Dump frequency during production. thermo_freq: Thermodynamic output frequency. output_file: Optional file path to write the script.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| sigma | No | ||
| cutoff | No | ||
| epsilon | No | ||
| timestep | No | ||
| dump_freq | No | ||
| potential | No | lj | |
| shear_rate | No | ||
| apply_shear | No | ||
| output_file | No | ||
| thermo_freq | No | ||
| atoms_per_side | No | ||
| lattice_spacing | No | ||
| production_temp | No | ||
| shear_direction | No | xy | |
| equilibrate_temp | No | ||
| n_minimize_steps | No | ||
| n_production_steps | No | ||
| n_equilibrate_steps | No | ||
| production_ensemble | No | nvt | |
| production_pressure | No | ||
| equilibrate_ensemble | No | nvt |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
| result | Yes |