Table 1.

Specifications of the two MD systems used for benchmarking.

MD system	Membrane protein (MEM)	Ribosome (RIB)
Symbol used in plots	•	⋆
# particles	81,743	2,136,412
System size (nm)	10.8 × 10.2 × 9.6	31.2 × 31.2 × 31.2
Time step length (fs)	2	4
Cutoff radii[a] (nm)	1.0	1.0
PME grid spacing[a] (nm)	0.120	0.135
Neighborlist update freq. CPU	10	25
Neighborlist update freq. GPU	40	40
Load balancing time steps	5000–10,000	1000–5000
Benchmark time steps	5000	1000–5000

[a] Table lists the initial values of Coulomb cutoff and PME grid spacing. These are adjusted for optimal load balance at the beginning of a simulation.