TABLE IV.

MD performance (μs/step/atom) for water, Cu, and HEA systems. “FP64” means double floating precision, “FP32” means single floating precision, and “FP64c” and “FP32c” mean the compressed model¹⁰⁹ for double and single floating precision, respectively. “EPYC” performed on 128 AMD EPYC 7742 cores, “3080 Ti” performed on an NVIDIA GeForce RTX 3080 Ti card, “V100” performed on an NVIDIA Tesla V100 card, “A100” performed on an NVIDIA Tesla A100 card, “MI250” performed on an AMD Instinct MI250 Graphics Compute Die (GCD), and “VU9P” performed NVNMD¹¹⁰ on a Xilinx Virtex Ultrascale+ VU9P FPGA board.

		loc_frame		se_e2_a				se_e2_a+se_e2_r				se_e2_a+se_e3				se_atten
System	Hardware	FP64	FP32	FP64	FP32	FP64c	FP32c	FP64	FP32	FP64c	FP32c	FP64	FP32	FP64c	FP32c	FP64	FP32
Water	EPYC	1.25	0.699	19.3	8.73	3.89	2.61	8.33	3.43	3.78	1.86	37.2	15.1	5.04	3.63	221	83.8
	3080 Ti	12.9	8.63	29.0	4.21	9.71	1.73	20.8	3.43	9.06	1.99	69.5	10.5	18.5	2.89	294	32.3
	V100	16.1	16.8	8.25	4.59	1.94	1.51	6.21	3.53	2.22	1.62	22.2	11.3	3.31	2.41	91.2	37.2
	A100	35.7	33.9	4.37	3.01	1.56	1.42	4.11	2.44	2.07	1.53	12.5	7.17	2.64	2.25	35.6	22.4
	MI250	40.2	39.6	7.74	3.96	1.74	1.41	6.03	3.20	2.00	1.54	30.5	18.8	3.51	2.64	55.0	30.2
	VU9P	⋯	⋯	0.306	⋯	⋯	⋯	⋯	⋯	⋯	⋯	⋯	⋯	⋯	⋯	⋯	⋯
Cu	EPYC	1.14	0.702	22.2	9.38	3.43	2.04	11.9	5.28	3.09	1.56	47.9	19.5	4.20	2.73	200	62.1
	3080 Ti	14.9	8.98	30.5	4.18	8.52	1.51	18.8	3.15	7.98	1.81	74.6	11.2	14.7	2.32	294	33.0
	V100	15.7	15.7	8.73	4.81	1.56	1.27	5.71	3.18	1.84	1.38	24.3	12.2	2.60	1.83	91.1	37.3
	A100	36.9	36.9	4.41	2.65	1.36	1.15	3.35	2.15	1.63	1.42	13.5	7.49	2.15	1.78	36.2	21.0
	MI250	39.0	39.1	8.27	4.13	1.37	1.21	5.62	2.98	1.59	1.35	26.9	12.6	2.56	2.00	55.4	29.5
	VU9P	⋯	⋯	0.310	⋯	⋯	⋯	⋯	⋯	⋯	⋯	⋯	⋯	⋯	⋯	⋯	⋯
HEA	EPYC	⋯	⋯	32.8	13.0	7.04	4.58	15.3	7.64	6.83	3.80	81.0	33.4	8.56	5.68	156	45.9
	3080 Ti	⋯	⋯	65.3	9.72	10.5	2.51	36.1	6.83	11.9	3.24	171	24.9	29.6	5.37	290	32.8
	V100	⋯	⋯	20.1	10.9	2.88	2.39	12.3	6.86	12.3	2.85	55.2	28.4	9.42	5.47	91.2	37.4
	A100	⋯	⋯	10.4	6.09	2.13	1.83	7.25	5.48	2.98	2.83	30.1	17.1	4.21	4.22	35.0	20.0
	MI250	⋯	⋯	20.1	11.6	4.57	4.22	16.2	12.0	7.01	6.44	76.0	44.9	9.09	7.61	55.7	30.5