multidir_job_FEP.xlsx

	B	C	D	E	F
1	System resource's
2	Number of cores available with hyperthreading :80
3	Number of GPU's : 2 (RTX A5000)
4
5	Simulated system
6	Number of atoms: 61522
7	multidir command was run with np 12 and ntomp 6 , gpu_id 01 options
8	Both GPU's showed approx. 40% utilization
9	nvt run was of 500ps, nvt of 1ns and md run was of 15ns
10
11		Time taken to complete nvt	Time taken to complete npt	Time taken to complete md	md run performance (ns/day)
12	window-0	47:20:00	1h33:51	1d00h49:14	14.5
13	window-1	47:19:00	1h32:21	23h23:50	15.38
14	window-2	47:16:00	1h32:15	23h18:43	15.44
15	window-3	50:02:00	1h38:45	1d01h51:51	13.91
16	window-4	43:35:00	1h23:24	20h36:58	17.46
17	window-5	42:55:00	1h23:28	20h36:42	17.46
18
19					Total=94.15
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100