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ScalFMM
Commit ead26a5a authored by COULAUD Olivier's avatar COULAUD Olivier
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New input and output files for the periodic 420 water molecule box

parent d399e6a7
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Showing with 2107 additions and 2106 deletions
Data/EwalTest_Periodic.out
View file @ ead26a5a
Energy : -2.7909E+04
Energy : -2.7909E+04
sample of starting configuration
sample of final configuration
i x(i) y(i) z(i) fx(i) fy(i) fz(i)
1 5.44400000E+00 -4.11780000E-01 -3.84400000E+00 -4.76900000E+03 8.50220000E+03 1.09700000E+04
2 6.28990000E+00 -9.44300000E-01 -3.87120000E+00 6.06460000E+03 -6.08020000E+03 -2.25580000E+03
3 5.06260000E+00 -3.43760000E-01 -4.76590000E+00 2.65070000E+02 5.12720000E+02 -8.22160000E+03
4 -4.46810000E+00 -3.68270000E+00 -1.54850000E+00 2.85330000E+03 6.89420000E+02 1.49430000E+03
5 -4.08720000E+00 -4.17960000E+00 -2.32820000E+00 -3.45970000E+02 -3.19320000E+03 -3.68930000E+03
6 -5.43380000E+00 -3.91940000E+00 -1.44120000E+00 -3.63880000E+03 -1.27350000E+03 -4.90240000E+01
7 7.96470000E+00 -1.79650000E+00 -3.74890000E+00 -4.21080000E+03 6.65130000E+03 8.28170000E+02
8 8.15750000E+00 -2.77270000E+00 -3.64950000E+00 2.63580000E+02 -3.87590000E+03 -6.65370000E+02
9 -8.37650000E+00 -1.28120000E+00 -3.70690000E+00 3.01390000E+03 -1.57190000E+03 -5.66560000E+02
10 3.27160000E+00 2.66880000E+00 -6.06630000E+00 8.22910000E+03 7.72420000E+03 8.78730000E+02
11 2.99170000E+00 1.78710000E+00 -5.68650000E+00 -4.98360000E+03 -5.48520000E+03 -2.05090000E+02
12 2.59780000E+00 2.97080000E+00 -6.74070000E+00 -3.66320000E+03 -3.68850000E+02 -4.23260000E+02
13 -6.26980000E+00 3.40300000E+00 1.26140000E-01 1.98730000E+03 -7.97630000E+03 5.60450000E+03
14 -5.51830000E+00 4.06220000E+00 1.54900000E-01 2.03530000E+03 4.23190000E+03 -4.82320000E+02
15 -6.89630000E+00 3.64320000E+00 -6.15240000E-01 -4.15010000E+03 1.77610000E+03 -3.30980000E+03
16 -7.18470000E+00 -4.75990000E+00 6.84820000E+00 -5.56650000E+03 5.34740000E+03 -5.39860000E+03
17 -7.21820000E+00 -4.34520000E+00 7.75760000E+00 1.23960000E+03 -6.11710000E+02 2.10000000E+03
18 -6.46460000E+00 -5.45330000E+00 6.82390000E+00 5.87250000E+03 -5.23100000E+03 1.76480000E+02
19 6.92920000E+00 3.85410000E+00 1.47090000E+00 -7.47080000E+03 4.29030000E+03 -6.13160000E+03
20 7.61170000E+00 3.52040000E+00 2.12120000E+00 4.77920000E+03 -2.23130000E+03 6.16000000E+03
21 6.66900000E+00 3.11390000E+00 8.50910000E-01 9.20860000E+02 -2.50270000E+03 6.46510000E+02
22 4.07540000E-01 -6.40810000E+00 -5.32020000E+00 -9.86270000E+02 5.21490000E+03 -2.03870000E+03
23 -5.60260000E-02 -7.06440000E+00 -4.72490000E+00 -9.75300000E+02 -2.04520000E+03 1.78920000E+03
24 1.38500000E+00 -6.39870000E+00 -5.10940000E+00 3.96950000E+03 -3.23910000E+01 1.57460000E+03
25 7.35190000E+00 -3.84620000E-01 6.20690000E+00 5.72860000E+03 8.90860000E+03 1.46840000E+03
26 6.60750000E+00 -1.03980000E+00 6.07810000E+00 -6.09330000E+03 -7.47890000E+03 -1.80980000E+03
27 8.17640000E+00 -7.22640000E-01 5.75310000E+00 6.23570000E+02 -3.07650000E+03 -9.52260000E+02
28 -9.39560000E-02 9.98170000E-01 -7.04680000E+00 -1.10110000E+04 1.64640000E+04 -4.26160000E+03
29 1.55850000E-01 7.55410000E-01 -6.10940000E+00 5.67530000E+03 -2.59050000E+03 5.10060000E+03
30 1.50920000E-01 2.48960000E-01 -7.66220000E+00 4.20460000E+03 -9.40900000E+03 -1.76700000E+03
31 5.40440000E+00 -5.57760000E+00 -6.99670000E+00 -8.48280000E+03 1.03720000E+04 1.17810000E+04
32 6.38800000E+00 -5.63200000E+00 -7.16900000E+00 7.35560000E+03 -2.70550000E+03 -1.79640000E+03
33 4.92150000E+00 -6.18930000E+00 -7.62330000E+00 -2.27030000E+03 -6.38600000E+03 -6.94350000E+03
34 1.85450000E+00 -4.94270000E+00 -6.87280000E-01 -8.45560000E+03 7.05730000E+03 -4.43230000E+02
35 2.67680000E+00 -5.17940000E+00 -1.20470000E+00 5.57400000E+03 -5.28690000E+03 -2.49470000E+03
36 1.60010000E+00 -5.70810000E+00 -9.62120000E-02 1.53540000E+03 -6.40610000E+03 3.65330000E+03
37 6.48910000E-01 6.52030000E+00 -8.36780000E+00 1.05560000E+03 3.03710000E+03 -3.53990000E+03
38 -5.29580000E-02 7.19070000E+00 -8.12710000E+00 -2.21630000E+03 8.00090000E+02 1.77980000E+03
39 1.06610000E+00 6.15960000E+00 -7.53360000E+00 1.61010000E+03 -1.63600000E+03 2.80190000E+03
40 -7.39370000E+00 5.26840000E-01 1.21490000E+00 8.03650000E+02 -9.63340000E+03 3.59260000E+02
41 -7.84370000E+00 1.14390000E+00 1.86050000E+00 -9.55140000E+02 3.85180000E+03 7.75840000E+02
42 -6.81600000E+00 1.05680000E+00 5.94050000E-01 4.59850000E+02 6.28590000E+03 -2.03970000E+03
43 -3.39090000E+00 -3.97360000E+00 -4.56320000E+00 -7.70300000E+03 -4.05400000E+03 3.10880000E+03
44 -3.17350000E+00 -3.19160000E+00 -5.14740000E+00 2.84860000E+03 2.58640000E+03 -9.52430000E+02
45 -2.54420000E+00 -4.42150000E+00 -4.27630000E+00 4.18740000E+03 1.69990000E+03 -8.04430000E+02
46 5.42870000E-01 6.01100000E+00 3.64880000E+00 -4.87030000E+02 -1.00030000E+04 4.12130000E+03
47 3.49240000E-02 6.81040000E+00 3.32790000E+00 -2.55620000E+03 6.55170000E+03 -2.00680000E+03
48 1.45640000E+00 6.01060000E+00 3.24190000E+00 1.65810000E+03 4.93790000E+03 -2.88250000E+03
49 3.10120000E+00 -4.53780000E+00 1.92970000E+00 6.01680000E+03 2.31990000E+03 2.20070000E+03
50 2.28430000E+00 -4.12000000E+00 1.53200000E+00 -3.40010000E+03 1.03280000E+03 -1.66360000E+03
51 2.83030000E+00 -5.24770000E+00 2.57980000E+00 -5.16580000E+03 -4.00330000E+03 1.07540000E+03
52 4.66770000E+00 1.54540000E-01 -6.55200000E+00 -1.09110000E+03 -4.88390000E+03 5.46750000E+03
53 4.74620000E+00 -4.29640000E-01 -7.35980000E+00 9.35090000E+02 1.77150000E+02 -2.37890000E+03
54 4.79600000E+00 1.11010000E+00 -6.81730000E+00 3.85170000E+01 2.61430000E+03 -1.60800000E+03
55 5.71260000E+00 3.29600000E+00 -7.85780000E+00 -3.49130000E+03 2.85650000E+03 -5.03830000E+03
56 6.30280000E+00 2.51960000E+00 -7.63680000E+00 4.64710000E+03 -3.16040000E+03 2.57710000E+03
57 5.18100000E+00 3.55160000E+00 -7.05030000E+00 1.38660000E+02 -5.90550000E+02 6.30410000E+03
58 5.27320000E+00 -1.93000000E+00 -8.45060000E-01 9.23600000E+03 -7.29290000E+02 9.74140000E+03
59 4.46860000E+00 -1.33650000E+00 -8.25980000E-01 -4.50470000E+03 2.50050000E+03 -2.15290000E+03
60 5.30320000E+00 -2.42380000E+00 -1.71410000E+00 -2.45510000E+03 -3.01720000E+03 -7.51210000E+03
61 -7.18840000E+00 -4.34750000E+00 1.57670000E+00 -2.95680000E+03 5.78060000E+03 -6.92630000E+03
62 -6.32750000E+00 -4.84660000E+00 1.67600000E+00 5.42560000E+03 -4.70500000E+03 5.50740000E+03
63 -7.84240000E+00 -4.67060000E+00 2.26080000E+00 -1.36650000E+03 -2.10090000E+03 2.97420000E+03
64 -5.44020000E-01 -4.91210000E+00 -2.18000000E+00 -4.16760000E+03 1.47680000E+04 -6.82490000E+03
65 -7.47200000E-01 -5.78600000E+00 -2.62170000E+00 -1.81370000E+01 -9.71720000E+03 1.75570000E+03
66 8.54150000E-02 -5.06180000E+00 -1.41750000E+00 6.41440000E+03 -2.33940000E+03 1.67700000E+03
67 -7.55980000E+00 -8.38970000E+00 -3.14890000E+00 1.50120000E+03 -8.12120000E+03 -1.61820000E+03
68 -7.80120000E+00 -7.51110000E+00 -3.56090000E+00 -4.22870000E+02 4.33660000E+03 2.29290000E+03
69 -7.79830000E+00 -8.37980000E+00 -2.17780000E+00 -1.10480000E+03 1.00620000E+03 2.70920000E+02
70 -4.82330000E+00 -6.45710000E+00 6.35150000E+00 -1.08670000E+04 1.03400000E+04 9.21320000E+03
71 -4.68690000E+00 -7.32620000E+00 5.87600000E+00 3.43910000E+03 -8.65470000E+03 -3.98460000E+03
72 -3.94750000E+00 -5.98200000E+00 6.43630000E+00 2.63970000E+03 -1.78070000E+03 -2.87200000E+03
73 4.12950000E+00 -7.46480000E+00 2.00810000E+00 7.02380000E+03 -7.69070000E+03 5.04010000E+03
74 4.74990000E+00 -6.80020000E+00 1.59170000E+00 1.65700000E+03 5.33900000E+03 -5.31020000E+03
75 3.23130000E+00 -7.40090000E+00 1.57330000E+00 -6.23450000E+03 2.94670000E+03 -2.28670000E+03
76 -1.65280000E+00 -2.79680000E-02 3.32500000E+00 -4.25510000E+03 -6.78660000E+03 -1.33810000E+04
77 -2.11570000E+00 -8.66490000E-02 4.20940000E+00 1.89900000E+03 2.47670000E+03 1.20350000E+04
78 -7.58690000E-01 4.03680000E-01 3.44420000E+00 4.27470000E+03 4.13120000E+03 3.13860000E+03
79 -4.58600000E+00 3.08210000E+00 6.43390000E+00 5.84560000E+03 4.62050000E+03 2.40410000E+03
80 -5.27090000E+00 3.57430000E+00 5.89660000E+00 -3.27060000E+03 -3.19150000E+02 -1.95480000E+03
81 -4.98790000E+00 2.24180000E+00 6.79780000E+00 -1.49830000E+03 -2.34670000E+03 2.26610000E+02
82 -4.07620000E+00 5.40280000E+00 4.83410000E-01 -5.87370000E+02 -4.87200000E+03 -1.01900000E+04
83 -4.58150000E+00 6.26060000E+00 5.77700000E-01 -4.19080000E+03 5.62910000E+03 3.99920000E+03
84 -3.52450000E+00 5.24860000E+00 1.30300000E+00 1.74790000E+03 1.38610000E+03 9.01460000E+03
85 -4.38230000E+00 -6.13830000E+00 -7.21710000E+00 1.71920000E+03 -7.02940000E+03 1.13040000E+03
86 -4.11530000E+00 -6.22930000E+00 -8.17650000E+00 -1.58730000E+03 1.00250000E+03 -2.08900000E+03
87 -4.91830000E+00 -5.30260000E+00 -7.09750000E+00 -4.58810000E+03 6.74060000E+03 -4.81530000E+02
88 -2.40310000E+00 2.67740000E+00 4.63280000E+00 1.06830000E+04 2.85280000E+03 -3.94670000E+03
89 -2.82760000E+00 3.14360000E+00 5.40890000E+00 -5.96140000E+03 -1.36660000E+03 3.52650000E+03
90 -3.10690000E+00 2.20780000E+00 4.09980000E+00 -5.24390000E+03 -2.78060000E+03 5.23890000E+02
91 1.53620000E+00 1.99450000E+00 -2.45920000E+00 6.30630000E+03 -5.19150000E+03 -9.38010000E+02
92 1.76660000E+00 2.96300000E+00 -2.55370000E+00 -3.78200000E+02 4.18550000E+03 -3.46820000E+02
93 8.05880000E-01 1.88940000E+00 -1.78420000E+00 -3.23090000E+03 6.72540000E+01 2.40210000E+03
94 -2.59790000E+00 4.75810000E+00 2.85500000E+00 -1.07250000E+04 7.22950000E+03 -8.78870000E+03
95 -2.30190000E+00 3.98220000E+00 3.41200000E+00 4.84160000E+03 -5.19030000E+03 4.97720000E+03
96 -1.80140000E+00 5.30030000E+00 2.58760000E+00 5.27520000E+03 6.03850000E+02 3.23310000E+03
97 -1.16110000E+00 -7.50380000E+00 -2.48530000E+00 1.66810000E+04 -6.16480000E+02 -1.26040000E+04
98 -1.41350000E+00 -8.31600000E+00 -3.01110000E+00 -2.85040000E+03 -5.90900000E+03 -1.87750000E+03
99 -1.79270000E+00 -7.39340000E+00 -1.71780000E+00 -9.03890000E+03 1.70370000E+03 5.81960000E+03
100 2.70880000E+00 7.07330000E+00 2.08590000E+00 -9.12670000E+03 3.64970000E+03 -9.09050000E+03
101 3.04950000E+00 6.15900000E+00 2.30500000E+00 6.09710000E+03 -5.15930000E+03 2.14430000E+03
102 3.46260000E+00 7.72920000E+00 2.12750000E+00 3.60820000E+03 3.67670000E+03 3.40060000E+03
103 5.69740000E+00 -5.33250000E-01 2.26670000E+00 1.00270000E+04 -1.35880000E+03 2.05930000E+03
104 5.27970000E+00 3.46720000E-01 2.49290000E+00 -3.70540000E+03 1.30290000E+03 4.80480000E+02
105 4.98820000E+00 -1.17320000E+00 1.97090000E+00 -5.70120000E+03 1.48540000E+03 -1.57500000E+03
106 3.67660000E+00 4.10500000E+00 -3.38610000E+00 -5.83090000E+02 -2.87610000E+03 6.07680000E+03
107 3.36870000E+00 4.97670000E+00 -3.76740000E+00 -1.26490000E+03 5.58800000E+03 -4.92210000E+03
108 3.77590000E+00 3.43530000E+00 -4.12210000E+00 4.79160000E+01 -5.17280000E+02 -7.11070000E+03
109 -2.16300000E+00 -7.41130000E+00 -6.42220000E+00 8.96070000E+03 -1.38780000E+04 8.02510000E+03
110 -3.15070000E+00 -7.31080000E+00 -6.54190000E+00 -6.47050000E+03 6.37420000E+03 -3.24140000E+03
111 -1.69860000E+00 -6.60530000E+00 -6.78910000E+00 1.07420000E+01 4.57460000E+03 -2.38260000E+03
112 -3.10580000E+00 -6.72420000E+00 -9.60020000E-01 4.00930000E+03 -2.80660000E+03 -3.64090000E+03
113 -2.83160000E+00 -6.16200000E+00 -1.79770000E-01 -1.26150000E+03 3.29550000E+03 3.82040000E+03
114 -4.03570000E+00 -7.06310000E+00 -8.16870000E-01 -7.96560000E+03 1.12160000E+03 5.05160000E+03
115 8.34080000E+00 -6.29530000E+00 4.14430000E+00 3.51270000E+03 1.65870000E+03 -2.43280000E+03
116 7.34230000E+00 -6.24260000E+00 4.12900000E+00 -6.24940000E+03 3.79380000E+02 1.71890000E+03
117 -8.50570000E+00 -5.76130000E+00 4.91350000E+00 -6.01060000E+02 1.60100000E+03 3.41260000E+03
118 7.43000000E+00 -3.00880000E+00 2.85920000E+00 5.35240000E+03 -8.10090000E+03 1.04340000E+04
119 7.79430000E+00 -2.60860000E+00 2.01820000E+00 -1.46650000E+03 4.10980000E+03 -7.69840000E+03
120 6.54650000E+00 -2.59160000E+00 3.07190000E+00 -1.76750000E+03 3.64100000E+03 -2.19190000E+03
121 -2.46690000E+00 3.13660000E+00 -3.16110000E+00 -4.10140000E+03 -5.73120000E+02 -1.49250000E+04
122 -2.57830000E+00 3.15200000E+00 -2.16740000E+00 4.63760000E+02 6.58570000E+01 9.00000000E+03
123 -1.54970000E+00 3.45580000E+00 -3.39920000E+00 4.56490000E+03 1.14390000E+03 2.82630000E+03
124 1.57900000E+00 6.92390000E-01 -4.87130000E+00 -3.24150000E+03 4.03580000E+03 -1.28380000E+04
125 1.91520000E+00 -2.23050000E-01 -4.65010000E+00 2.86700000E+03 -6.67830000E+03 5.42550000E+03
126 1.74920000E+00 1.30590000E+00 -4.10020000E+00 -1.49300000E+03 1.18510000E+03 9.55750000E+03
127 6.72890000E+00 2.12520000E+00 -2.68010000E+00 -1.20940000E+03 9.42840000E+02 -5.96210000E+03
128 6.15840000E+00 2.13600000E+00 -1.85880000E+00 -6.47380000E+03 -5.57270000E+02 2.89030000E+03
129 6.73420000E+00 1.20470000E+00 -3.07080000E+00 -3.73930000E+03 -5.81620000E+03 -5.65270000E+02
130 -6.37800000E+00 7.53290000E+00 -5.39370000E+00 2.94060000E+03 3.35750000E+03 -8.24680000E+03
131 -6.84820000E+00 6.71820000E+00 -5.73310000E+00 -1.90970000E+03 -1.95900000E+03 3.24410000E+03
132 -6.72350000E+00 7.76300000E+00 -4.48400000E+00 -4.03400000E+03 1.61570000E+03 6.59570000E+03
133 -4.40190000E+00 6.26270000E+00 -6.72160000E+00 6.49580000E+03 -9.81730000E+03 1.56970000E+03
134 -3.74810000E+00 6.42850000E+00 -7.45990000E+00 1.89710000E+03 4.19200000E+03 -6.31470000E+03
135 -4.94250000E+00 7.08880000E+00 -6.56260000E+00 -3.41320000E+03 5.52780000E+03 2.14650000E+03
136 1.93280000E+00 -2.24030000E+00 -2.02300000E-01 -3.08460000E+03 1.04190000E+04 9.87460000E+03
137 1.68070000E+00 -3.16430000E+00 -4.89970000E-01 4.17030000E+02 -7.63490000E+03 -3.87410000E+03
138 2.33810000E+00 -1.74950000E+00 -9.73520000E-01 1.77690000E+03 1.56160000E+03 -4.93160000E+03
139 -2.99370000E+00 7.21640000E+00 8.09610000E+00 -1.63320000E+04 2.32170000E+03 5.65430000E+03
140 -2.58950000E+00 6.31800000E+00 7.92400000E+00 3.10920000E+03 -7.03200000E+03 -1.39040000E+03
141 -2.29810000E+00 7.92430000E+00 7.97390000E+00 8.27900000E+03 3.17600000E+03 -4.29970000E+03
142 -4.90300000E+00 -6.12520000E+00 -3.44010000E+00 -6.38720000E+03 -6.14420000E+02 3.11900000E+03
143 -4.07470000E+00 -6.56640000E+00 -3.09470000E+00 3.42030000E+03 -1.01950000E+03 3.92010000E+02
144 -4.66190000E+00 -5.49130000E+00 -4.17500000E+00 5.81540000E+03 2.83560000E+03 -4.87010000E+03
145 7.94970000E+00 -1.91100000E+00 2.92310000E-01 3.35920000E+03 -3.12900000E+03 2.95660000E+03
146 7.12110000E+00 -1.60560000E+00 -1.76910000E-01 -7.42880000E+03 2.06380000E+03 -1.18090000E+03
147 8.54990000E+00 -1.12750000E+00 4.53690000E-01 6.30030000E+02 5.23740000E+03 8.71540000E+02
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<