Table 1 Performance in LAMMPS.

System size (atoms)

1,000,000

CPU number

256

Thermostat

NVT

Temperature (K)

100

BOP cutoff (Å)

6.0

MGP cutoff (Å)

7.2

BOP speed (atom⋅timestep/processor/s)

~2.3 × 10⁶

MGP speed (atom⋅timestep/processor/s)

~5.0 × 10⁵