Table 2.

Energy Evaluation Timings for Global Side-Chain Optimization of ACTG1 Residues 6–375 and COCH Residues 27–125 Using a Varying Number of GPUs

Number of Nodes	Number of GPUs	Time for Energies (sec)	Speed-Up (Relative to Using All CPU Cores)
		ACTG1	COCH	ACTG1	COCH
1	0 (CPUs only)	33,126	5505	1.0×	1.0×
1	1	2576	479	12.9×	11.5×
1	2	1277	251	25.9×	21.9×
1	4	656	142	50.5×	38.8×
2	8	336	76	98.6×	72.4×
4	16	175	43	189.3×	128.0×

Each node contains two Intel Xeon E5-2680v4 CPUs and four NVIDIA GTX 1080 TI GPUs.