. Author manuscript; available in PMC: 2020 Jan 28.

Published in final edited form as: J Chem Inf Model. 2018 Dec 31;59(1):409–420. doi: 10.1021/acs.jcim.8b00761

Table 2.

Timing (in seconds) of the five test cases that previously failed in MG (single precision) runs by GPU/Jacobi-PCG and GPU/MG-Jacobi-PCG at the convergence criterion of 10⁻⁶.

Protein	Ngrid	Jacobi-PCG	MG-Jacobi
1TZY	16393727	7.87	3.71
1JYO	19433295	8.61	4.31
2BPT	18727455	8.97	4.46
1LSH	29984175	16.54	8.08
2B1X	27740559	15.23	7.98