Table 4.

Simulation times obtainable in [ns/day] and time required per atom per step in [microseconds] for varying number of atoms and computational resources

Material	Number of atoms	Number of GPUs	Speed in ns/day	Microseconds/(atom ⋅ step)
Li3PO4	192	1	32.391	27.785
Li3PO4	421,824	1	0.518	0.552
Li3PO4	421,824	2	1.006	0.284
Li3PO4	421,824	4	1.994	0.143
Li3PO4	421,824	8	3.810	0.075
Li3PO4	421,824	16	6.974	0.041
Li3PO4	421,824	32	11.530	0.025
Li3PO4	421,824	64	15.515	0.018
Li3PO4	50,331,648	128	0.274	0.013
Ag	71	1	90.190	67.463
Ag	1,022,400	1	1.461	0.289
Ag	1,022,400	2	2.648	0.160
Ag	1,022,400	4	5.319	0.079
Ag	1,022,400	8	10.180	0.042
Ag	1,022,400	16	18.812	0.022
Ag	1,022,400	32	28.156	0.015
Ag	1,022,400	64	43.438	0.010
Ag	1,022,400	128	49.395	0.009
Ag	100,640,512	128	1.539	0.003

Time steps of 2fs and 5fs were used for Li₃PO₄ and Ag, respectively.