limit atom_per_cell_number atomic_neighbor_number
  • atom_per_cell_number, atomic_neighbor_number = positive integer


limit 100 100
limit 120 140


This command sets the initial number of atoms per cell (atom_per_cell_number) and the number of neighboring atoms per atom/integration point (atomic_neighbor_number). The numbers are used to allocate initial arrays for atoms in cells and neighbors of atoms/integration points. If, during a simulation, arrays larger than those initially allocated become necessary, the two numbers set in this command will increase by 20 to enlarge the arrays, until even larger arrays are needed, in which case these two numbers increase by 20 again, and so on.

The initial values of these two numbers depend on the cutoff distance r_\mathrm{c} and bin_size of the interatomic potential.

neighbor_init.f90, update_neighbor.f90, cell_neighbor_list.f90, update_cell_neighbor.f90, and update_cell.f90


limit 100 100