Simulation Starter Pack¶

Some operators in a simulation's graph are required and need to be defined by the user. Among them are the interatomic potential, the particles species, the simulation domain 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
- domain         # Definition of the simulation's domain
- setup_system   # Population of the domain with particles
- compute_force  # Choice of the interatomic potential

The numerical scheme (numerical_scheme) isn't in that list since it already has a working default (verlet_nve) — but it's covered too, since you'll often want to change it.

The following pages will guide you through defining each of these blocks, gathered into one working example at the end:

• Global control — simulation-wide parameters through global
• Particles species — defining particles' species through species
• Simulation domain — defining the simulation domain through domain
• Input data — creating particles through setup_system
• Interatomic potential — choosing an interatomic potential through compute_force
• Numerical scheme — choosing a time-integration scheme through numerical_scheme
• Output data — writing restart files or snapshots through write_restart/write_snapshot
• Working example — a complete working example gathering all blocks above