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Commit d036973c authored by BRAMAS Berenger's avatar BRAMAS Berenger
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Box SPC water from DLPOLY TEST17
2 0 420 17.20
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OW 133 16.000000 -0.820000
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OW 139 16.000000 -0.820000
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HW 381 1.000800 0.410000
-3.5143E-01 -5.0506E+00 -6.6769E+00
-1.2723E+01 -1.7444E+00 -4.6476E+00
3.6613E+03 -2.1520E+02 5.1544E+03
OW 382 16.000000 -0.820000
3.6055E+00 4.6444E+00 2.8487E+00
3.2123E+00 2.0271E+00 -2.1326E+00
-2.9308E+02 1.4524E+04 1.6872E+03
HW 383 1.000800 0.410000
3.9893E+00 3.9212E+00 3.4228E+00
-8.8789E+00 2.2995E+00 6.2934E+00
2.0284E+03 -9.2522E+03 2.7569E+02
HW 384 1.000800 0.410000
3.0612E+00 4.2357E+00 2.1162E+00
5.9087E+00 2.2022E+00 -4.2340E+00
-2.5403E+03 -8.7167E+03 -3.0310E+03
OW 385 16.000000 -0.820000
-8.6019E-01 -8.5882E+00 7.3077E+00
1.4303E+00 8.7698E+00 -1.8085E+00
4.1015E+02 -4.6150E+03 4.2759E+03
HW 386 1.000800 0.410000
-1.0088E+00 -7.7221E+00 6.8306E+00
-4.3963E+00 1.8026E+01 1.6810E+01
-1.9623E+02 5.2046E+03 -3.2306E+03
HW 387 1.000800 0.410000
6.4813E-02 8.5913E+00 7.6873E+00
-8.6707E-01 9.7373E+00 3.8355E+00
2.6195E+03 2.6933E+03 -2.3113E+03
OW 388 16.000000 -0.820000
5.5796E+00 -6.9835E+00 4.3122E+00
-1.5161E+00 -2.2306E-02 -4.9617E+00
6.8993E+03 9.9762E+03 7.0737E+03
HW 389 1.000800 0.410000
5.1724E+00 -7.2104E+00 3.4275E+00
3.9814E+00 -8.5021E+00 -5.3175E+00
-6.2087E+03 -5.8872E+03 -5.3639E+03
HW 390 1.000800 0.410000
5.8189E+00 -7.8256E+00 4.7954E+00
-1.7379E+01 4.3854E+00 1.0575E+01
-1.8297E+03 -3.8454E+03 -5.6702E+02
OW 391 16.000000 -0.820000
-1.3402E+00 -4.1046E+00 2.6360E+00
2.3927E+00 1.7831E+00 3.9859E+00
8.2992E+03 -6.3881E+03 9.0155E+03
HW 392 1.000800 0.410000
-1.9408E+00 -3.3579E+00 2.9220E+00
-2.9366E+01 -1.7833E+01 -1.1491E+01
-5.1306E+03 3.7714E+03 -1.0611E+03
HW 393 1.000800 0.410000
-1.2147E+00 -4.0710E+00 1.6445E+00
2.8840E+00 -1.2001E+01 3.5813E+00
-3.5920E+03 2.2117E+03 -8.3202E+03
OW 394 16.000000 -0.820000
4.4279E+00 7.0546E+00 -1.7240E+00
2.6287E+00 -2.2740E+00 -1.2955E+00
-1.5458E+04 8.3738E+03 -4.4090E+02
HW 395 1.000800 0.410000
4.6247E+00 6.7535E+00 -7.9089E-01
1.7507E+01 -4.3442E+00 -5.1017E+00
6.2221E+03 -1.0995E+03 2.7681E+03
HW 396 1.000800 0.410000
5.1155E+00 6.6819E+00 -2.3470E+00
2.5305E+00 1.3152E+01 -1.0631E+01
9.6327E+03 -4.5133E+03 -2.4950E+03
OW 397 16.000000 -0.820000
-4.6143E+00 5.6663E+00 -2.4655E+00
-3.9647E+00 8.8899E-01 -1.0630E-01
-3.1479E+03 -8.1365E+02 -2.3578E+03
HW 398 1.000800 0.410000
-4.2353E+00 5.6362E+00 -1.5406E+00
-3.3048E+00 -3.1018E+00 -5.0637E-01
2.2081E+03 -3.8602E+02 4.1172E+03
HW 399 1.000800 0.410000
-4.0948E+00 6.3179E+00 -3.0181E+00
-1.7116E-01 -1.6562E+00 4.5872E-01
7.1055E+02 1.0538E+03 4.2998E+02
OW 400 16.000000 -0.820000
-5.9513E+00 -3.8208E+00 -7.0577E+00
-3.1566E+00 -2.0783E+00 -8.9596E+00
1.5069E+03 -1.0608E+04 -3.1794E+03
HW 401 1.000800 0.410000
-5.3377E+00 -3.0325E+00 -7.0121E+00
5.6673E+00 -8.7509E+00 -1.2354E+01
-4.8341E+00 5.5766E+03 1.6459E+03
HW 402 1.000800 0.410000
-6.8936E+00 -3.5191E+00 -6.9123E+00
1.1021E+00 7.9396E+00 -2.1406E+00
-1.1471E+03 6.2834E+03 1.5781E+03
OW 403 16.000000 -0.820000
7.0122E-01 1.8240E+00 3.0215E+00
-1.4263E+00 -2.2069E+00 -5.4444E+00
-4.4229E+03 -1.1046E+04 -6.1541E+03
HW 404 1.000800 0.410000
1.2286E+00 2.4245E+00 2.4205E+00
2.6112E+00 4.1195E+00 4.4195E+00
3.4087E+03 5.5190E+03 -2.9337E+03
HW 405 1.000800 0.410000
9.5142E-01 2.0010E+00 3.9734E+00
-7.8002E+00 -1.2246E+01 -1.9015E+00
1.3164E+03 3.3552E+03 5.5787E+03
OW 406 16.000000 -0.820000
-5.7206E+00 4.0439E+00 -6.0688E+00
2.7721E+00 -2.6226E+00 -1.2285E+00
-3.4619E+03 -1.7137E+04 -5.9384E+03
HW 407 1.000800 0.410000
-5.9625E+00 4.2293E+00 -5.1164E+00
-1.2996E+01 1.0607E+01 -7.8105E+00
-2.2170E+03 7.1479E+03 7.2907E+03
HW 408 1.000800 0.410000
-5.1340E+00 4.7770E+00 -6.4130E+00
1.1342E+00 -2.8274E+00 -4.4560E+00
4.4879E+03 1.2242E+04 -9.8372E+02
OW 409 16.000000 -0.820000
2.8898E+00 -7.0126E-01 1.9703E+00
-3.4647E+00 -2.7908E+00 3.2353E+00
2.3628E+03 1.0059E+03 8.0604E+03
HW 410 1.000800 0.410000
2.4058E+00 -1.1429E+00 1.2148E+00
8.6748E+00 -1.9251E+00 -5.0479E+00
-1.2307E+03 -4.5077E+03 -5.6619E+03
HW 411 1.000800 0.410000
2.5153E+00 2.1432E-01 2.1168E+00
1.6255E+00 1.2422E+00 -8.9587E+00
-1.0920E+03 1.7860E+03 -7.7350E+02
OW 412 16.000000 -0.820000
6.7485E+00 2.2225E+00 5.7676E+00
7.6541E+00 -7.0551E-01 8.0170E-01
3.6413E+03 1.2442E+04 -7.5937E+03
HW 413 1.000800 0.410000
6.9401E+00 1.2412E+00 5.7467E+00
2.3318E+01 2.1407E+00 1.0819E+01
1.0574E+03 -1.0246E+04 4.5100E+03
HW 414 1.000800 0.410000
6.0386E+00 2.4096E+00 6.4465E+00
-3.5104E+00 -6.5316E+00 -9.2672E+00
-4.0187E+03 -1.2735E+03 4.6757E+03
OW 415 16.000000 -0.820000
-1.8638E+00 -5.9659E+00 6.5096E+00
7.2902E-01 1.6437E+00 5.7747E+00
6.6882E+03 -1.4763E+04 -5.4666E+02
HW 416 1.000800 0.410000
-2.5234E+00 -5.2357E+00 6.3312E+00
-6.0666E-01 3.4238E+00 1.8003E+01
-2.3457E+03 1.1786E+04 -2.1909E+03
HW 417 1.000800 0.410000
-1.3515E+00 -5.7568E+00 7.3425E+00
8.7002E+00 -5.4407E+00 2.6502E+00
1.1811E+03 4.0129E+03 3.7685E+03
OW 418 16.000000 -0.848627
2.7789E-01 4.3620E-01 2.8610E-01
2.4717E+00 8.9281E-01 -3.7253E+00
6.1493E+02 1.5618E+03 -3.0563E+03
HW 419 1.000800 0.435989
2.5448E-01 8.3586E-01 1.1675E+00
1.4269E+01 1.3161E+01 -6.9167E+00
-1.8149E+03 3.3791E+03 4.1189E+03
HW 420 1.000800 0.412638
7.2854E-01 -4.0994E-01 4.2570E-01
-2.1070E+01 -1.3854E+01 5.5212E+00
1.0636E+03 -4.6757E+03 -1.4206E+03
Energy : -2.7909E+04
sample of starting 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
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389 5.17240000E+00 -7.21040000E+00 3.42750000E+00 -6.20870000E+03 -5.88720000E+03 -5.36390000E+03
390 5.81890000E+00 -7.82560000E+00 4.79540000E+00 -1.82970000E+03 -3.84540000E+03 -5.67020000E+02
391 -1.34020000E+00 -4.10460000E+00 2.63600000E+00 8.29920000E+03 -6.38810000E+03 9.01550000E+03
392 -1.94080000E+00 -3.35790000E+00 2.92200000E+00 -5.13060000E+03 3.77140000E+03 -1.06110000E+03
393 -1.21470000E+00 -4.07100000E+00 1.64450000E+00 -3.59200000E+03 2.21170000E+03 -8.32020000E+03
394 4.42790000E+00 7.05460000E+00 -1.72400000E+00 -1.54580000E+04 8.37380000E+03 -4.40900000E+02
395 4.62470000E+00 6.75350000E+00 -7.90890000E-01 6.22210000E+03 -1.09950000E+03 2.76810000E+03
396 5.11550000E+00 6.68190000E+00 -2.34700000E+00 9.63270000E+03 -4.51330000E+03 -2.49500000E+03
397 -4.61430000E+00 5.66630000E+00 -2.46550000E+00 -3.14790000E+03 -8.13650000E+02 -2.35780000E+03
398 -4.23530000E+00 5.63620000E+00 -1.54060000E+00 2.20810000E+03 -3.86020000E+02 4.11720000E+03
399 -4.09480000E+00 6.31790000E+00 -3.01810000E+00 7.10550000E+02 1.05380000E+03 4.29980000E+02
400 -5.95130000E+00 -3.82080000E+00 -7.05770000E+00 1.50690000E+03 -1.06080000E+04 -3.17940000E+03
401 -5.33770000E+00 -3.03250000E+00 -7.01210000E+00 -4.83410000E+00 5.57660000E+03 1.64590000E+03
402 -6.89360000E+00 -3.51910000E+00 -6.91230000E+00 -1.14710000E+03 6.28340000E+03 1.57810000E+03
403 7.01220000E-01 1.82400000E+00 3.02150000E+00 -4.42290000E+03 -1.10460000E+04 -6.15410000E+03
404 1.22860000E+00 2.42450000E+00 2.42050000E+00 3.40870000E+03 5.51900000E+03 -2.93370000E+03
405 9.51420000E-01 2.00100000E+00 3.97340000E+00 1.31640000E+03 3.35520000E+03 5.57870000E+03
406 -5.72060000E+00 4.04390000E+00 -6.06880000E+00 -3.46190000E+03 -1.71370000E+04 -5.93840000E+03
407 -5.96250000E+00 4.22930000E+00 -5.11640000E+00 -2.21700000E+03 7.14790000E+03 7.29070000E+03
408 -5.13400000E+00 4.77700000E+00 -6.41300000E+00 4.48790000E+03 1.22420000E+04 -9.83720000E+02
409 2.88980000E+00 -7.01260000E-01 1.97030000E+00 2.36280000E+03 1.00590000E+03 8.06040000E+03
410 2.40580000E+00 -1.14290000E+00 1.21480000E+00 -1.23070000E+03 -4.50770000E+03 -5.66190000E+03
411 2.51530000E+00 2.14320000E-01 2.11680000E+00 -1.09200000E+03 1.78600000E+03 -7.73500000E+02
412 6.74850000E+00 2.22250000E+00 5.76760000E+00 3.64130000E+03 1.24420000E+04 -7.59370000E+03
413 6.94010000E+00 1.24120000E+00 5.74670000E+00 1.05740000E+03 -1.02460000E+04 4.51000000E+03
414 6.03860000E+00 2.40960000E+00 6.44650000E+00 -4.01870000E+03 -1.27350000E+03 4.67570000E+03
415 -1.86380000E+00 -5.96590000E+00 6.50960000E+00 6.68820000E+03 -1.47630000E+04 -5.46660000E+02
416 -2.52340000E+00 -5.23570000E+00 6.33120000E+00 -2.34570000E+03 1.17860000E+04 -2.19090000E+03
417 -1.35150000E+00 -5.75680000E+00 7.34250000E+00 1.18110000E+03 4.01290000E+03 3.76850000E+03
418 2.77890000E-01 4.36200000E-01 2.86100000E-01 6.14930000E+02 1.56180000E+03 -3.05630000E+03
419 2.54480000E-01 8.35860000E-01 1.16750000E+00 -1.81490000E+03 3.37910000E+03 4.11890000E+03
420 7.28540000E-01 -4.09940000E-01 4.25700000E-01 1.06360000E+03 -4.67570000E+03 -1.42060000E+03
......@@ -52,24 +52,30 @@ public:
char buffer[bufferSize];
file.getline(buffer, bufferSize);
int imcon ;
int tempi(0);
FReal tempf(0);
file >> tempi >> tempi >> this->nbParticles >> tempf;
FReal widthx, widthy, widthz;
file >> widthx >> tempf >> tempf;
file >> tempf >> widthy >> tempf;
file >> tempf >> tempf >> widthz;
this->centerOfBox.setPosition(0.0,0.0,0.0);
this->boxWidth = widthx;
file >> tempi >> imcon >> this->nbParticles >> tempf;
if(imcon >0 ) {
FReal widthx, widthy, widthz;
file >> widthx >> tempf >> tempf;
file >> tempf >> widthy >> tempf;
file >> tempf >> tempf >> widthz;
// this->centerOfBox.setPosition(0.0,0.0,0.0);
this->boxWidth = widthx;
}
else{ // Non periodic case.
this->boxWidth = tempf ;
}
this->centerOfBox.setPosition(0.0,0.0,0.0);
}
else {
this->boxWidth = 0;
this->nbParticles = 0;
}
std::cout << "boxWidth: "<< this->boxWidth <<std::endl ;
}
/**
* Default destructor, simply close the file
*/
......@@ -122,15 +128,17 @@ public:
FReal x, y, z, fx, fy, fz, vx, vy, vz;
int index;
char type[2];
std::string line;
file.ignore(std::numeric_limits<std::streamsize>::max(), '\n');
file.read(type, 2);
file >> index;
std::getline(file, line); // needed to skip the end of the line in non periodic case
file >> x >> y >> z;
file >> vx >> vy >> vz;
file >> fx >> fy >> fz;
// std::cout << " x >> y >> z: " << x<< " " <<y<< " " <<z <<std::endl;
inParticle.setPosition(x,y,z);
inParticle.setForces(fx,fy,fz);
//inParticle.setForces(vx,vy,vz);
......
// ===================================================================================
// Logiciel initial: ScalFmm Version 0.5
// Co-auteurs : Olivier Coulaud, Bérenger Bramas.
// Propriétaires : INRIA.
// Copyright © 2011-2012, diffusé sous les termes et conditions d’une licence propriétaire.
// Initial software: ScalFmm Version 0.5
// Co-authors: Olivier Coulaud, Bérenger Bramas.
// Owners: INRIA.
// Copyright © 2011-2012, spread under the terms and conditions of a proprietary license.
// ===================================================================================
#include <iostream>
#include <iomanip>
#include <cstdio>
#include <cstdlib>
#include "../../Src/Utils/FTic.hpp"
#include "../../Src/Utils/FParameters.hpp"
#include "../../Src/Containers/FOctree.hpp"
#include "../../Src/Containers/FVector.hpp"
#include "../../Src/Core/FFmmAlgorithm.hpp"
#include "../../Src/Core/FFmmAlgorithmThread.hpp"
#include "../../Src/Core/FFmmAlgorithmTask.hpp"
#include "../../Src/Kernels/Spherical/FSphericalKernel.hpp"
#include "../../Src/Kernels/Spherical/FSphericalCell.hpp"
#include "../../Src/Kernels/Spherical/FSphericalParticle.hpp"
#include "../../Src/Components/FSimpleLeaf.hpp"
//#include "../../Src/Files/FFmaLoader.hpp"
#include "../../Src/Files/FEwalLoader.hpp"
/** This program show an example of use of
* the fmm basic algo
* it also check that each particles is little or longer
* related that each other
*/
class DLPolyParticle : public FSphericalParticle {
public:
// Type of particle
enum Type{
OW,
HW,
Undefined,
};
private:
Type type; //< current type
int index; //< current index in array
public:
// Basic constructor
DLPolyParticle() : type(Undefined), index(-1) {
}
Type getType() const{
return type;
}
void setType(const Type inType) {
type = inType;
}
int getIndex() const{
return index;
}
void setIndex( const int inIndex ){
index = inIndex;
}
};
//
// ------------------------------------------------------------------
//
// Simply create particles and try the kernels
int main(int argc, char ** argv){
typedef DLPolyParticle ParticleClass;
typedef FSphericalCell CellClass;
typedef FVector<ParticleClass> ContainerClass;
typedef FSimpleLeaf<ParticleClass, ContainerClass > LeafClass;
typedef FOctree<ParticleClass, CellClass, ContainerClass , LeafClass > OctreeClass;
typedef FSphericalKernel<ParticleClass, CellClass, ContainerClass > KernelClass;
typedef FFmmAlgorithm<OctreeClass, ParticleClass, CellClass, ContainerClass, KernelClass, LeafClass > FmmClass;
typedef FFmmAlgorithmThread<OctreeClass, ParticleClass, CellClass, ContainerClass, KernelClass, LeafClass > FmmClassThread;
typedef FFmmAlgorithmTask<OctreeClass, ParticleClass, CellClass, ContainerClass, KernelClass, LeafClass > FmmClassTask;
///////////////////////What we do/////////////////////////////
std::cout << ">> This executable has to be used to test Spherical algorithm.\n";
std::cout << ">> You can pass -sequential or -task (thread by default).\n";
//////////////////////////////////////////////////////////////
const int DevP = FParameters::getValue(argc,argv,"-p", 8);
const int NbLevels = FParameters::getValue(argc,argv,"-h", 5);
const int SizeSubLevels = FParameters::getValue(argc,argv,"-sh", 3);
FTic counter;
//
const FReal coeff_MD= 138935.4835 / 418.4 ;
//
const char* const filename = FParameters::getStr(argc,argv,"-f", "../Data/test20k.fma");
std::cout << "Opening : " << filename << "\n";
FEwalLoader<ParticleClass> loader(filename);
if(!loader.isOpen()){
std::cout << "Loader Error, " << filename << " is missing\n";
return 1;
}
// -----------------------------------------------------
CellClass::Init(DevP);
OctreeClass tree(NbLevels, SizeSubLevels, loader.getBoxWidth(), loader.getCenterOfBox());
// -----------------------------------------------------
std::cout << "Creating & Inserting " << loader.getNumberOfParticles() << " particles ..." << std::endl;
std::cout << "\tHeight : " << NbLevels << " \t sub-height : " << SizeSubLevels << std::endl;
counter.tic();
loader.fillTree(tree);
counter.tac();
std::cout << "Done " << "(@Creating and Inserting Particles = " << counter.elapsed() << "s)." << std::endl;
// -----------------------------------------------------
std::cout << "Create kernel ..." << std::endl;
counter.tic();
KernelClass kernels(DevP, NbLevels, loader.getBoxWidth(), loader.getCenterOfBox());
counter.tac();
std::cout << "Done " << " in " << counter.elapsed() << "s)." << std::endl;
// -----------------------------------------------------
std::cout << "Working on particles ..." << std::endl;
if( FParameters::findParameter(argc,argv,"-sequential") != FParameters::NotFound){
FmmClass algo(&tree,&kernels);
counter.tic();
algo.execute();
}
else if( FParameters::findParameter(argc,argv,"-task") != FParameters::NotFound){
FmmClassTask algo(&tree,&kernels);
counter.tic();
algo.execute();
}
else {
FmmClassThread algo(&tree,&kernels);
counter.tic();
algo.execute();
}
counter.tac();
std::cout << "Done " << "(@Algorithm = " << counter.elapsed() << "s)." << std::endl;
{ // get sum forces&potential
FReal potential = 0;
FPoint forces;
OctreeClass::Iterator octreeIterator(&tree);
octreeIterator.gotoBottomLeft();
do{
ContainerClass::ConstBasicIterator iter(*octreeIterator.getCurrentListTargets());
while( iter.hasNotFinished() ){
potential += iter.data().getPotential() * iter.data().getPhysicalValue();
forces += iter.data().getForces();
std::cout << " " << iter.data().getIndex()+1 << " \t "<< std::setprecision(5)<< iter.data().getPosition().getX() << " \t" << iter.data().getPosition().getY() << " \t" << iter.data().getPosition().getZ() << " Forces: \t"<< std::setprecision(8)<< iter.data().getForces().getX()*coeff_MD << " \t " << iter.data().getForces().getY()*coeff_MD << " \t " << iter.data().getForces().getZ()*coeff_MD<< std::endl;
iter.gotoNext();
}
} while(octreeIterator.moveRight());
std::cout << "Foces Sum x = " << forces.getX() << " y = " << forces.getY() << " z = " << forces.getZ() << std::endl;
std::cout << "Potential = " << potential*coeff_MD << std::endl;
}
std::cout << "Constante DL_POLY: " << coeff_MD << std::endl;
// -----------------------------------------------------
return 0;
}
......@@ -10,6 +10,7 @@
// ===================================================================================
#include <iostream>
#include <iomanip>
#include <cstdio>
#include <cstdlib>
......@@ -90,6 +91,7 @@ int main(int argc, char ** argv){
const int PeriodicDeep = FParameters::getValue(argc,argv,"-per", 2);
const char* const filename = FParameters::getStr(argc,argv,"-f", "../Data/testEwal417.dt");
FTic counter;
const FReal coeff_MD= 138935.4835 / 418.4 ;
// -----------------------------------------------------
......@@ -145,6 +147,7 @@ int main(int argc, char ** argv){
// -----------------------------------------------------
{
FReal potential = 0;
FMath::FAccurater potentialDiff;
FMath::FAccurater fx, fy, fz;
......@@ -155,14 +158,17 @@ int main(int argc, char ** argv){
while( iter.hasNotFinished() ){
const ParticleClass& part = particles[iter.data().getIndex()];
std::cout << ">> index " << iter.data().getIndex() << " type " << iter.data().getType() << std::endl;
std::cout << "Good x " << part.getPosition().getX() << " y " << part.getPosition().getY() << " z " << part.getPosition().getZ() << std::endl;
std::cout << "FMM x " << iter.data().getPosition().getX() << " y " << iter.data().getPosition().getY() << " z " << iter.data().getPosition().getZ() << std::endl;
std::cout << "Good fx " <<part.getForces().getX() << " fy " << part.getForces().getY() << " fz " << part.getForces().getZ() << std::endl;
std::cout << "FMM fx " << iter.data().getForces().getX() << " fy " << iter.data().getForces().getY() << " fz " << iter.data().getForces().getZ() << std::endl;
std::cout << "GOOD physical value " << part.getPhysicalValue() << " potential " << part.getPotential() << std::endl;
std::cout << "FMM physical value " << iter.data().getPhysicalValue() << " potential " << iter.data().getPotential() << std::endl;
std::cout << "\n";
// std::cout << ">> index " << iter.data().getIndex() << " type " << iter.data().getType() << std::endl;
// std::cout << "Good x " << part.getPosition().getX() << " y " << part.getPosition().getY() << " z " << part.getPosition().getZ() << std::endl;
// std::cout << "FMM x " << iter.data().getPosition().getX() << " y " << iter.data().getPosition().getY() << " z " << iter.data().getPosition().getZ() << std::endl;
// std::cout << "Good fx " <<part.getForces().getX() << " fy " << part.getForces().getY() << " fz " << part.getForces().getZ() << std::endl;
// std::cout << "FMM fx " << iter.data().getForces().getX() << " fy " << iter.data().getForces().getY() << " fz " << iter.data().getForces().getZ() << std::endl;
// std::cout << "GOOD physical value " << part.getPhysicalValue() << " potential " << part.getPotential() << std::endl;
// std::cout << "FMM physical value " << iter.data().getPhysicalValue() << " potential " << iter.data().getPotential() << std::endl;
// std::cout << "\n";
potential += iter.data().getPotential() * iter.data().getPhysicalValue();
std::cout << " " << iter.data().getIndex()+1 << " \t "<< std::setprecision(5)<< iter.data().getPosition().getX() << " \t" << iter.data().getPosition().getY() << " \t" << iter.data().getPosition().getZ() << " Forces: \t"<< std::setprecision(8)<< iter.data().getForces().getX() << " \t " << iter.data().getForces().getY() << " \t " << iter.data().getForces().getZ()<< std::endl;
potentialDiff.add(part.getPotential(),iter.data().getPotential());
fx.add(part.getForces().getX(),iter.data().getForces().getX());
......@@ -172,7 +178,7 @@ int main(int argc, char ** argv){
iter.gotoNext();
}
} while(octreeIterator.moveRight());
printf("Potential diff is = \n");
printf("%f\n",potentialDiff.getL2Norm());
printf("%f\n",potentialDiff.getInfNorm());
......@@ -185,6 +191,8 @@ int main(int argc, char ** argv){
printf("Fz diff is = \n");
printf("%f\n",fz.getL2Norm());
printf("%f\n",fz.getInfNorm());
std::cout << std::endl<< std::endl<< "Potential = " << potential*coeff_MD << std::endl;
}
// -----------------------------------------------------
......
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