Table 1.

Fatty acid amide hydrolase protein—8325 atoms—297 × 297 ×297 grid points

Computing step	Linear solver	Non-linear solver
	GPU (CPU, speedup)	GPU (CPU, speedup)
Boltzmann	9.060 s (1 min 31 s, ×10.05)	8.83 s (1 min 28 s, ×9.96)
Iteration	0.015 s (0.18 s, ×10.60)	0.035 s (0.44 s, ×12.57)
Total	10.250 s (1 min 38 s, ×9.61)	10.14 s (1 min 37 s, ×9.55)

Note: The execution time is reported per computing step: ‘Boltzmann’ includes the overall time spent for Laplace and Boltzmann updates. ‘Iteration’ is the time spent in a single iterative step. ‘Total’ includes all the iterations and the initialization of the GPU card.