Table 10.

Timing of SCC-DFTB MD calculations using ZRC and 5th order DXL-BOMD algorithm, respectively, of liquid water system (i.e., 32 water molecules in a 9.862 Å periodic cubic box). These calculations were done by a single processor of Opteron 1.993 GHz processor.

	SCF criteria	Number of	Total SCF	Energy calculation	Ewald component	Other Energy	Gradient calculation
Method	[a.u.]	MD steps	iterations	time [s]	time [s]	component [s]	time [s]
DXL-BOMD	10−6	500	2584	431.5	282.3	149.3	321.4
ZRC	10−6	500	4732	559.0	282.4	276.6	322.0
ZRC	10−4	500	3535	486.1	281.9	204.2	320.7