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Baseline Slots

As discussed before, some operators in the simulation's graph are required and need to be defined by the user. Among them are the interatomic potential, the particles species, the numerical scheme and so on. We consider that the mandatory blocks to be defined by the user to build a minimal input deck for exaStamp are the following ones:

- global         # Global control of simulation parameters
- species        # Definition of the particles' species
- compute_force  # Choice of the interatomic potential
- domain         # Definition of the simulation's domain
- input_data     # Population of the domain with particles

The following links will guide and help you to define the building blocks of an exaStamp simulation:

  • Simulation global control through the global YAML block
  • Defining particles' species through the species YAML block
  • Choosing an interatomic potential through the compute_force YAML block
  • Defining the simulation domain thorugh the domain YAML block
  • Creating particles through the input_data YAML block
  • Writing restart files or snapshots through the dump_data YAML block

All above are then gathered in one file and we provide a very simple working example here.