Organized by GPT-6-Astra. SPONGE 2.0 is under active, iterative development; features, parameters, and documentation may change. Consult the GitHub repository’s docs and skills for the latest version information.

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Neighbor List Parameters

Neighbor list parameters are set via the [neighbor_list] TOML section:

[neighbor_list]
max_neighbor_numbers = 1200
skin_permit = 0.5

Parameter List

Parameter	Type	Default	Description
refresh_interval	int	auto	Neighbor list rebuild interval (steps)
skin_permit	float	0.5	Skin distance growth allowance, used to trigger rebuilds
max_neighbor_numbers	int	1200	Maximum neighbors per atom
max_atom_in_grid_numbers	int	150	Maximum atoms per grid cell
max_ghost_in_grid_numbers	int	150	Maximum ghost atoms per grid cell
check_overflow_interval	int	150	Memory overflow check interval
throw_error_when_overflow	bool	false	Whether to throw an error on overflow (otherwise auto-expands)

The rebuild strategy defaults to automatic detection based on skin distance. refresh_interval = 0 enables automatic mode.