forked from lijiext/lammps
1103 lines
51 KiB
Groff
1103 lines
51 KiB
Groff
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LAMMPS (1 Sep 2017)
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# simple water model with LATTE
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units metal
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atom_style full
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atom_modify sort 0 0.0 # turn off sorting of the coordinates
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read_data data.water
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orthogonal box = (0 0 0) to (6.267 6.267 6.267)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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24 atoms
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0 = max # of 1-2 neighbors
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0 = max # of 1-3 neighbors
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0 = max # of 1-4 neighbors
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1 = max # of special neighbors
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# replicate system if requested
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variable x index 1
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variable y index 1
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variable z index 1
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variable nrep equal v_x*v_y*v_z
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if "${nrep} > 1" then "replicate $x $y $z"
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# initialize system
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velocity all create 0.0 87287 loop geom
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pair_style zero 1.0
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pair_coeff * *
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neighbor 1.0 bin
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neigh_modify every 1 delay 0 check yes
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timestep 0.00025
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fix 1 all nve
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fix 2 all latte NULL
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fix_modify 2 energy yes
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thermo_style custom step temp pe etotal
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# minimization
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thermo 1
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min_style fire
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minimize 1.0e-9 1.0e-9 1000 1000
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2
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ghost atom cutoff = 2
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binsize = 1, bins = 7 7 7
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair zero, perpetual
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attributes: half, newton on
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pair build: half/bin/newton
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stencil: half/bin/3d/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 5.629 | 5.629 | 5.629 Mbytes
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Step Temp PotEng TotEng
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0 0 -104.95614 -104.95614
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1 1.5201687 -104.95614 -104.95162
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2 6.808687 -104.96609 -104.94585
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3 17.096723 -104.98663 -104.9358
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4 33.629788 -105.01804 -104.91806
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5 57.516859 -105.06035 -104.88935
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6 89.635927 -105.11328 -104.8468
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7 133.00392 -105.18246 -104.78704
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8 189.48221 -105.27034 -104.70701
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9 261.04605 -105.37899 -104.6029
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10 349.44219 -105.50971 -104.47083
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11 455.87927 -105.66241 -104.30709
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12 580.58686 -105.8348 -104.10872
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13 722.21599 -106.02157 -103.87443
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14 877.0209 -106.21372 -103.60635
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15 1037.5706 -106.3988 -103.31412
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16 1190.0576 -106.56282 -103.0248
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17 1308.737 -106.69593 -102.80507
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18 1356.6462 -106.80052 -102.76723
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19 1324.2012 -106.89597 -102.95914
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20 1253.6752 -107.00898 -103.28182
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21 1189.7219 -107.15076 -103.61374
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22 1145.1972 -107.29296 -103.88831
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23 1097.3801 -107.37395 -104.11146
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24 1010.5781 -107.35683 -104.3524
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25 2.7642487 -107.35683 -107.34861
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26 12.06607 -107.37413 -107.33826
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27 29.389846 -107.4078 -107.32042
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28 55.737552 -107.45419 -107.28848
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29 91.202574 -107.50779 -107.23664
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30 134.63588 -107.56184 -107.16157
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31 185.21604 -107.61416 -107.06352
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32 235.87146 -107.65808 -106.95684
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33 274.09495 -107.69189 -106.87701
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34 293.31507 -107.72594 -106.85392
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35 307.77093 -107.78314 -106.86814
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36 339.57996 -107.88534 -106.87578
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37 400.85391 -108.02136 -106.82963
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38 484.65052 -108.12706 -106.6862
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39 528.0129 -108.15301 -106.58324
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40 2.4043703 -108.15301 -108.14586
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41 10.447148 -108.16781 -108.13675
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42 25.012648 -108.19542 -108.12106
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43 46.1164 -108.23028 -108.09318
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44 72.599193 -108.26441 -108.04857
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45 101.66532 -108.28995 -107.9877
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46 127.53127 -108.30326 -107.92411
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47 137.26619 -108.3044 -107.89631
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48 133.7112 -108.30622 -107.9087
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49 136.36908 -108.33282 -107.9274
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50 162.13426 -108.40551 -107.92349
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51 217.8747 -108.50923 -107.86149
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52 296.92621 -108.57482 -107.69206
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53 335.06365 -108.56171 -107.56557
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54 3.2295141 -108.56171 -108.55211
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55 13.909877 -108.58127 -108.53992
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56 32.803473 -108.61675 -108.51922
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57 59.175985 -108.65851 -108.48258
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58 90.493713 -108.69322 -108.42419
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59 121.1211 -108.70878 -108.34869
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60 134.03149 -108.70118 -108.30271
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61 0.45680704 -108.70118 -108.69982
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62 1.9220639 -108.70396 -108.69824
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63 4.5573866 -108.70936 -108.69581
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64 8.5126491 -108.71694 -108.69163
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65 13.901778 -108.72605 -108.68472
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66 20.795969 -108.73593 -108.6741
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67 29.608718 -108.7468 -108.65877
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68 40.203648 -108.75805 -108.63853
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69 52.042332 -108.76919 -108.61447
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70 64.159014 -108.78034 -108.5896
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71 75.771577 -108.79236 -108.56709
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72 86.942891 -108.8071 -108.54862
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73 98.679499 -108.82686 -108.53348
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74 112.70258 -108.85388 -108.51882
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75 131.01392 -108.88888 -108.49938
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76 155.01269 -108.92941 -108.46856
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77 183.59183 -108.96971 -108.4239
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78 208.14268 -109.00548 -108.38667
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79 221.74997 -109.04482 -108.38557
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80 240.49926 -109.10766 -108.39266
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81 282.15521 -109.19299 -108.35415
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82 343.75437 -109.24572 -108.22375
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83 362.9105 -109.2425 -108.16357
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84 403.79102 -109.29324 -108.09277
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85 533.47235 -109.45377 -107.86776
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86 620.34731 -109.14983 -107.30554
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87 64.320652 -109.14983 -108.9586
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88 270.57464 -109.45885 -108.65444
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89 492.20963 -109.61818 -108.15485
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90 0.60467192 -109.61818 -109.61639
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91 2.6144224 -109.62188 -109.61411
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92 6.2234632 -109.62872 -109.61022
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93 11.397514 -109.63722 -109.60333
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94 17.80749 -109.64529 -109.59235
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95 24.69956 -109.65096 -109.57753
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96 30.405841 -109.65342 -109.56302
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97 32.007417 -109.65294 -109.55778
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98 0.14532348 -109.65294 -109.65251
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99 0.61550004 -109.65383 -109.652
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100 1.4691163 -109.65556 -109.65119
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101 2.7597829 -109.65799 -109.64979
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102 4.5248313 -109.66092 -109.64747
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103 6.7796415 -109.66409 -109.64393
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104 9.6384283 -109.66756 -109.6389
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105 13.025477 -109.67112 -109.63239
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106 16.72282 -109.6746 -109.62488
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107 20.380897 -109.67803 -109.61744
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108 23.765982 -109.68173 -109.61108
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109 26.990792 -109.68632 -109.60607
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110 30.500628 -109.69267 -109.602
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111 34.955593 -109.70154 -109.59762
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112 41.059474 -109.71314 -109.59107
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113 49.239692 -109.72643 -109.58004
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114 58.88016 -109.73932 -109.56427
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115 66.55829 -109.75073 -109.55285
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116 71.13871 -109.7644 -109.55291
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117 78.727695 -109.78737 -109.55332
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118 94.495003 -109.81741 -109.53648
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119 114.50742 -109.83433 -109.4939
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120 120.62379 -109.83749 -109.47888
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121 142.59007 -109.87061 -109.44669
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122 195.72194 -109.9242 -109.34232
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123 207.84133 -109.75345 -109.13554
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124 35.157191 -109.75345 -109.64893
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125 147.98442 -109.91974 -109.47978
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126 264.7384 -109.98589 -109.19883
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127 0.47051461 -109.98589 -109.98449
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128 2.015355 -109.98873 -109.98274
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129 4.7258223 -109.99385 -109.9798
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130 8.4742975 -109.99986 -109.97467
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131 12.881215 -110.00486 -109.96657
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132 17.120211 -110.00727 -109.95638
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133 18.853219 -110.00671 -109.95066
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134 0.049315826 -110.00671 -110.00657
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135 0.21016075 -110.00702 -110.00639
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136 0.50628438 -110.00762 -110.00611
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137 0.96149821 -110.00847 -110.00561
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138 1.5944825 -110.00953 -110.00479
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139 2.4154448 -110.01072 -110.00354
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140 3.4732679 -110.01209 -110.00176
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141 4.7568004 -110.01357 -109.99942
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142 6.2155655 -110.01509 -109.99661
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143 7.7429964 -110.01663 -109.99361
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144 9.2255652 -110.01827 -109.99084
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145 10.654118 -110.02019 -109.98852
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146 12.1764 -110.02273 -109.98653
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147 14.061879 -110.02625 -109.98445
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148 16.636125 -110.03101 -109.98155
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149 20.183789 -110.03683 -109.97683
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150 24.749482 -110.04313 -109.96955
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151 29.465936 -110.04917 -109.96157
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152 32.835843 -110.05564 -109.95802
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153 36.307815 -110.06511 -109.95717
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154 42.640377 -110.07913 -109.95236
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155 53.335987 -110.09229 -109.93372
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156 59.52499 -110.09859 -109.92162
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157 64.805012 -110.1105 -109.91783
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158 84.05518 -110.14398 -109.89409
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159 108.56754 -110.13288 -109.81011
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160 4.1106505 -110.13288 -110.12066
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161 17.351424 -110.15432 -110.10274
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162 34.434168 -110.1739 -110.07153
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163 38.293556 -110.15649 -110.04264
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164 0.56281645 -110.15649 -110.15481
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165 2.3904042 -110.15985 -110.15274
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166 5.5501762 -110.16586 -110.14936
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167 9.8340496 -110.17282 -110.14358
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168 14.736744 -110.1784 -110.13459
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169 19.307459 -110.18061 -110.12321
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170 0.0065628716 -110.18061 -110.18059
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171 0.028903477 -110.18065 -110.18056
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172 0.07206358 -110.18073 -110.18052
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173 0.14167704 -110.18087 -110.18044
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174 0.2432297 -110.18104 -110.18032
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175 0.38157525 -110.18126 -110.18013
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176 0.57077598 -110.18155 -110.17985
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177 0.82062274 -110.18192 -110.17948
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178 1.1425778 -110.18239 -110.17899
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179 1.5491674 -110.18297 -110.17837
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180 2.0542078 -110.1837 -110.17759
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181 2.6736416 -110.18455 -110.17661
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182 3.4275312 -110.18565 -110.17546
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183 4.3437566 -110.18697 -110.17406
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184 5.4629592 -110.18863 -110.17239
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185 6.8429151 -110.19074 -110.17039
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186 8.558499 -110.19334 -110.1679
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187 10.692141 -110.19653 -110.16474
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188 13.310329 -110.20037 -110.1608
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189 16.442058 -110.20502 -110.15614
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190 20.134782 -110.21071 -110.15085
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191 24.609014 -110.21761 -110.14445
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192 30.257672 -110.22595 -110.13599
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193 37.14715 -110.23562 -110.12518
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194 44.381882 -110.2469 -110.11496
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195 52.302288 -110.26099 -110.1055
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196 63.063861 -110.27647 -110.08898
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197 70.430937 -110.29106 -110.08167
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198 78.953909 -110.3136 -110.07887
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199 97.133765 -110.3244 -110.03563
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200 2.3397267 -110.3244 -110.31745
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201 9.9507947 -110.3357 -110.30612
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202 18.252321 -110.33895 -110.28468
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203 0.11908387 -110.33895 -110.33859
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204 0.50535824 -110.33965 -110.33815
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205 1.1576304 -110.34086 -110.33742
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206 2.004619 -110.34215 -110.33619
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207 2.8994964 -110.34306 -110.33444
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208 3.5526113 -110.34348 -110.33292
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209 3.9282379 -110.34372 -110.33205
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210 4.3544709 -110.34438 -110.33143
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211 5.2437118 -110.34617 -110.33058
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212 6.9571269 -110.34945 -110.32876
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213 9.5965365 -110.35329 -110.32476
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214 12.473823 -110.35524 -110.31816
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215 12.392386 -110.35514 -110.3183
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216 13.141518 -110.35781 -110.31874
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217 18.385711 -110.36822 -110.31356
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218 26.967993 -110.37299 -110.29282
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219 0.27744298 -110.37299 -110.37217
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220 1.1872367 -110.37457 -110.37104
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221 2.6133584 -110.37688 -110.36911
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222 4.1221053 -110.3782 -110.36594
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223 4.6040177 -110.37758 -110.36389
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224 0.038524702 -110.37758 -110.37747
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225 0.16360485 -110.37782 -110.37733
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226 0.38846835 -110.37826 -110.37711
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227 0.72006206 -110.37887 -110.37673
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228 1.15539 -110.37954 -110.37611
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229 1.6790598 -110.3802 -110.3752
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230 2.2798399 -110.38081 -110.37403
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234 4.2370426 -110.38334 -110.37074
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237 7.8624459 -110.38958 -110.36621
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238 9.9211391 -110.39179 -110.3623
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239 11.098374 -110.39351 -110.36052
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240 11.835907 -110.39611 -110.36092
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254 1.4414324 -110.4166 -110.41231
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255 1.9783767 -110.41717 -110.41129
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256 2.5269237 -110.41767 -110.41016
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257 2.9864493 -110.4181 -110.40922
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258 3.3404751 -110.41856 -110.40863
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259 3.7000476 -110.41924 -110.40824
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260 4.2283185 -110.42036 -110.40779
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261 5.0929444 -110.42209 -110.40695
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262 6.4211772 -110.4243 -110.40521
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263 8.2088401 -110.42647 -110.40207
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265 10.398229 -110.42987 -110.39896
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266 11.593843 -110.43342 -110.39895
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272 1.807867 -110.44548 -110.4401
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273 2.4452359 -110.44599 -110.43872
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274 2.6625254 -110.44599 -110.43808
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275 2.785323 -110.44615 -110.43787
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276 3.302696 -110.44719 -110.43737
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277 4.6100787 -110.44981 -110.43611
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278 6.8021878 -110.45302 -110.4328
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279 9.1774593 -110.45428 -110.427
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280 0.06090137 -110.45428 -110.4541
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281 0.26196159 -110.45465 -110.45387
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282 0.61371568 -110.4553 -110.45348
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283 1.0959743 -110.45606 -110.4528
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284 1.6532799 -110.45669 -110.45177
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285 2.1625988 -110.45709 -110.45066
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286 2.492327 -110.45735 -110.44994
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287 2.7144098 -110.45775 -110.44968
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288 3.097138 -110.45866 -110.44946
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289 3.9134697 -110.46038 -110.44875
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290 5.3413962 -110.46285 -110.44697
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291 7.3225065 -110.46502 -110.44325
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292 8.5167013 -110.466 -110.44068
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293 9.0887705 -110.46724 -110.44022
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294 11.341897 -110.472 -110.43828
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295 16.144881 -110.47893 -110.43093
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296 20.323071 -110.47596 -110.41554
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297 0.62480115 -110.47596 -110.4741
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298 2.6374357 -110.47942 -110.47158
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299 5.6021367 -110.484 -110.46734
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300 8.2032986 -110.48519 -110.4608
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301 0.015187497 -110.48519 -110.48514
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303 0.16066379 -110.48547 -110.48499
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305 0.50262503 -110.48603 -110.48454
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307 1.0487089 -110.48672 -110.4836
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308 1.3812875 -110.4871 -110.483
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309 1.7239596 -110.48754 -110.48241
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310 2.0783529 -110.48807 -110.48189
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311 2.4965626 -110.48882 -110.4814
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312 3.0728969 -110.4899 -110.48076
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313 3.9147407 -110.49136 -110.47972
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314 5.0989332 -110.49314 -110.47799
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315 6.5265502 -110.49493 -110.47553
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316 7.8355869 -110.49689 -110.47359
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317 9.2485993 -110.4996 -110.47211
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318 11.39912 -110.50353 -110.46964
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319 14.616181 -110.50755 -110.46409
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320 16.629185 -110.51002 -110.46058
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321 17.915541 -110.51459 -110.46133
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322 23.33314 -110.52495 -110.45558
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323 30.701654 -110.5184 -110.42712
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324 1.7024233 -110.5184 -110.51334
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325 7.2172864 -110.52715 -110.5057
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326 14.136271 -110.53408 -110.49206
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327 0.0091732469 -110.53408 -110.53406
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328 0.040486998 -110.53414 -110.53402
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329 0.10076896 -110.53426 -110.53396
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330 0.19723065 -110.53444 -110.53385
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331 0.33648313 -110.53468 -110.53368
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332 0.52395589 -110.53498 -110.53342
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333 0.77740543 -110.53536 -110.53305
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334 1.1094345 -110.53587 -110.53257
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335 1.5378094 -110.53652 -110.53195
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336 2.0877795 -110.53736 -110.53115
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337 2.7946127 -110.53844 -110.53013
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338 3.7019787 -110.53981 -110.5288
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339 4.8522999 -110.54151 -110.52708
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340 6.2758334 -110.54361 -110.52495
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341 8.0206889 -110.54622 -110.52237
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342 10.220372 -110.54951 -110.51912
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343 13.023126 -110.55347 -110.51476
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344 16.254162 -110.55805 -110.50973
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345 19.635435 -110.56384 -110.50546
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346 23.722197 -110.57066 -110.50014
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347 27.359038 -110.57746 -110.49612
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348 31.450587 -110.586 -110.4925
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349 39.563961 -110.59108 -110.47346
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350 1.4539052 -110.59108 -110.58676
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351 6.1846365 -110.59786 -110.57947
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352 10.912663 -110.59773 -110.56528
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353 0.1418159 -110.59773 -110.5973
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354 0.59634761 -110.59854 -110.59677
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355 1.3265134 -110.59986 -110.59592
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356 2.1737891 -110.601 -110.59454
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357 2.8137884 -110.60134 -110.59298
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358 0.0047385569 -110.60134 -110.60133
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359 0.020794419 -110.60137 -110.60131
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361 0.099863846 -110.60152 -110.60122
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362 0.16870681 -110.60164 -110.60113
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363 0.2594644 -110.60177 -110.601
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364 0.37826008 -110.60194 -110.60081
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365 0.5261316 -110.60214 -110.60057
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366 0.70257336 -110.60237 -110.60028
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367 0.90552875 -110.60265 -110.59996
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368 1.1347907 -110.60298 -110.5996
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369 1.3992667 -110.60339 -110.59923
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370 1.7240145 -110.60394 -110.59881
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372 2.7309435 -110.60558 -110.59746
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373 3.5037713 -110.60669 -110.59627
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374 4.4459813 -110.60796 -110.59474
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376 6.6518712 -110.61139 -110.59162
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377 8.208323 -110.61399 -110.58958
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378 10.282841 -110.61685 -110.58628
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379 12.01759 -110.61953 -110.5838
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380 13.28516 -110.62337 -110.58387
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381 15.889958 -110.62877 -110.58153
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382 19.287881 -110.63021 -110.57287
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383 0.46379478 -110.63021 -110.62883
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384 1.9752244 -110.63267 -110.62679
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385 3.9828624 -110.63496 -110.62312
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386 4.7747037 -110.63317 -110.61897
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389 0.69584184 -110.63436 -110.63229
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390 1.2247432 -110.63525 -110.63161
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391 1.8211576 -110.63599 -110.63057
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392 2.3459167 -110.63635 -110.62937
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393 2.4938393 -110.63632 -110.62891
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404 1.0989282 -110.63777 -110.6345
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405 1.2714413 -110.63801 -110.63423
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406 1.4388042 -110.6383 -110.63402
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407 1.6387845 -110.63871 -110.63384
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408 1.9260356 -110.63929 -110.63357
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409 2.3588163 -110.64007 -110.63306
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410 2.9831433 -110.641 -110.63213
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411 3.7734773 -110.64198 -110.63076
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412 4.5274242 -110.64299 -110.62953
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413 5.2410718 -110.64427 -110.62869
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414 6.2162991 -110.64617 -110.62769
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415 7.7084244 -110.64852 -110.6256
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416 9.5194461 -110.65032 -110.62202
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417 9.8838935 -110.65176 -110.62237
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418 11.184639 -110.65572 -110.62246
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419 14.684588 -110.66029 -110.61664
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432 1.2460831 -110.66295 -110.65924
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433 1.3801286 -110.66311 -110.659
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453 3.3674255 -110.67748 -110.66746
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473 1.5161784 -110.68759 -110.68308
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474 1.9620534 -110.68836 -110.68253
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475 2.5878014 -110.68912 -110.68142
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476 3.1271616 -110.6897 -110.6804
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480 6.8379261 -110.69468 -110.67435
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481 0.060888378 -110.69468 -110.6945
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489 0.10996303 -110.69617 -110.69584
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490 0.18134438 -110.69628 -110.69574
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493 0.50788932 -110.69671 -110.6952
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494 0.63611745 -110.69685 -110.69496
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495 0.75907076 -110.69702 -110.69476
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496 0.88605958 -110.69723 -110.6946
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497 1.0461601 -110.69754 -110.69443
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498 1.2789289 -110.69798 -110.69417
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499 1.62264 -110.69855 -110.69372
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500 2.0946523 -110.69918 -110.69295
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501 2.6088672 -110.69981 -110.69206
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502 3.0358581 -110.70053 -110.6915
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|
|
769 0.025308436 -110.80111 -110.80103
|
||
|
|
770 0.04196404 -110.80113 -110.80101
|
||
|
|
771 0.063414603 -110.80116 -110.80098
|
||
|
|
772 0.09066077 -110.8012 -110.80093
|
||
|
|
773 0.12302551 -110.80124 -110.80087
|
||
|
|
774 0.15915203 -110.80128 -110.80081
|
||
|
|
775 0.19793381 -110.80133 -110.80074
|
||
|
|
776 0.2405751 -110.80139 -110.80068
|
||
|
|
777 0.29181814 -110.80148 -110.80061
|
||
|
|
778 0.35931627 -110.8016 -110.80053
|
||
|
|
779 0.4515858 -110.80174 -110.8004
|
||
|
|
780 0.57393992 -110.80192 -110.80021
|
||
|
|
781 0.71563481 -110.80211 -110.79998
|
||
|
|
782 0.84635632 -110.80232 -110.7998
|
||
|
|
783 0.98902642 -110.80261 -110.79967
|
||
|
|
784 1.2095674 -110.80302 -110.79942
|
||
|
|
785 1.5517919 -110.80343 -110.79882
|
||
|
|
786 1.816302 -110.80378 -110.79838
|
||
|
|
787 2.0375365 -110.80433 -110.79828
|
||
|
|
788 2.5633946 -110.80532 -110.7977
|
||
|
|
789 3.2709115 -110.80515 -110.79543
|
||
|
|
790 0.11840801 -110.80515 -110.8048
|
||
|
|
791 0.49993496 -110.80576 -110.80427
|
||
|
|
792 0.98797368 -110.8063 -110.80336
|
||
|
|
793 1.0633384 -110.80579 -110.80263
|
||
|
|
794 0.01771068 -110.80579 -110.80574
|
||
|
|
795 0.075261756 -110.8059 -110.80567
|
||
|
|
796 0.17481972 -110.80609 -110.80557
|
||
|
|
797 0.3098324 -110.80631 -110.80538
|
||
|
|
798 0.46422207 -110.80648 -110.8051
|
||
|
|
799 0.60578413 -110.80655 -110.80475
|
||
|
|
800 0.00028586779 -110.80655 -110.80655
|
||
|
|
801 0.0012498287 -110.80655 -110.80655
|
||
|
|
802 0.0031014492 -110.80656 -110.80655
|
||
|
|
803 0.0060817027 -110.80656 -110.80654
|
||
|
|
804 0.010430676 -110.80657 -110.80654
|
||
|
|
805 0.016365398 -110.80658 -110.80653
|
||
|
|
806 0.024497142 -110.80659 -110.80652
|
||
|
|
807 0.035251385 -110.80661 -110.8065
|
||
|
|
808 0.049124232 -110.80663 -110.80648
|
||
|
|
809 0.066656657 -110.80665 -110.80645
|
||
|
|
810 0.088446858 -110.80668 -110.80642
|
||
|
|
811 0.1151938 -110.80672 -110.80638
|
||
|
|
812 0.14779771 -110.80677 -110.80633
|
||
|
|
813 0.18753306 -110.80682 -110.80627
|
||
|
|
814 0.23626646 -110.8069 -110.80619
|
||
|
|
815 0.29662092 -110.80699 -110.80611
|
||
|
|
816 0.37191468 -110.8071 -110.80599
|
||
|
|
817 0.46563952 -110.80724 -110.80585
|
||
|
|
818 0.58036647 -110.8074 -110.80568
|
||
|
|
819 0.717467 -110.80762 -110.80549
|
||
|
|
820 0.88163431 -110.80787 -110.80525
|
||
|
|
821 1.0874925 -110.80819 -110.80496
|
||
|
|
822 1.3538147 -110.80857 -110.80455
|
||
|
|
823 1.6721519 -110.80902 -110.80404
|
||
|
|
824 2.0085729 -110.80956 -110.80359
|
||
|
|
825 2.4133004 -110.81024 -110.80307
|
||
|
|
826 2.9501478 -110.81098 -110.80221
|
||
|
|
827 3.2604425 -110.81183 -110.80213
|
||
|
|
828 3.8498145 -110.81309 -110.80165
|
||
|
|
829 4.8918498 -110.81319 -110.79865
|
||
|
|
830 0.20269937 -110.81319 -110.81259
|
||
|
|
831 0.86060666 -110.81415 -110.81159
|
||
|
|
832 1.5390415 -110.81427 -110.8097
|
||
|
|
833 0.012733673 -110.81427 -110.81424
|
||
|
|
834 0.05390505 -110.81435 -110.81419
|
||
|
|
835 0.12215555 -110.81447 -110.81411
|
||
|
|
836 0.20707771 -110.8146 -110.81398
|
||
|
|
837 0.28801881 -110.81466 -110.8138
|
||
|
|
838 0.31551369 -110.81465 -110.81371
|
||
|
|
839 0.0010727809 -110.81465 -110.81465
|
||
|
|
840 0.0046324254 -110.81466 -110.81464
|
||
|
|
841 0.011283626 -110.81467 -110.81464
|
||
|
|
842 0.021604021 -110.81469 -110.81463
|
||
|
|
843 0.036001684 -110.81471 -110.81461
|
||
|
|
844 0.054614736 -110.81474 -110.81458
|
||
|
|
845 0.078335701 -110.81477 -110.81454
|
||
|
|
846 0.10658582 -110.8148 -110.81449
|
||
|
|
847 0.13770909 -110.81484 -110.81443
|
||
|
|
848 0.16859196 -110.81487 -110.81437
|
||
|
|
849 0.19632721 -110.8149 -110.81432
|
||
|
|
850 0.22199357 -110.81495 -110.81429
|
||
|
|
851 0.25189422 -110.81501 -110.81426
|
||
|
|
852 0.295402 -110.8151 -110.81422
|
||
|
|
853 0.36238721 -110.81522 -110.81415
|
||
|
|
854 0.46045357 -110.81537 -110.814
|
||
|
|
855 0.58476657 -110.81552 -110.81379
|
||
|
|
856 0.69670064 -110.81568 -110.81361
|
||
|
|
857 0.80081398 -110.81588 -110.8135
|
||
|
|
858 0.95618076 -110.81618 -110.81334
|
||
|
|
859 1.2063232 -110.81656 -110.81298
|
||
|
|
860 1.4978407 -110.81683 -110.81238
|
||
|
|
861 1.5476379 -110.81704 -110.81244
|
||
|
|
862 1.8191437 -110.81775 -110.81234
|
||
|
|
863 2.4763431 -110.81845 -110.81108
|
||
|
|
864 0.019522922 -110.81845 -110.81839
|
||
|
|
865 0.083534968 -110.81855 -110.81831
|
||
|
|
866 0.17658176 -110.81868 -110.81816
|
||
|
|
867 0.25086304 -110.8187 -110.81796
|
||
|
|
868 0.0020692281 -110.8187 -110.8187
|
||
|
|
869 0.008892742 -110.81871 -110.81869
|
||
|
|
870 0.02126317 -110.81874 -110.81868
|
||
|
|
871 0.039551971 -110.81877 -110.81865
|
||
|
|
872 0.063523354 -110.81881 -110.81862
|
||
|
|
873 0.092069148 -110.81884 -110.81857
|
||
|
|
874 0.12422275 -110.81888 -110.81851
|
||
|
|
875 0.15678229 -110.81891 -110.81845
|
||
|
|
876 0.1897484 -110.81896 -110.8184
|
||
|
|
877 0.22880568 -110.81903 -110.81835
|
||
|
|
878 0.28364562 -110.81913 -110.81829
|
||
|
|
879 0.36437628 -110.81927 -110.81819
|
||
|
|
880 0.47622842 -110.81943 -110.81801
|
||
|
|
881 0.59891528 -110.81958 -110.8178
|
||
|
|
882 0.68796001 -110.81975 -110.8177
|
||
|
|
883 0.80196387 -110.82001 -110.81763
|
||
|
|
884 1.018798 -110.82041 -110.81738
|
||
|
|
885 1.3517201 -110.82072 -110.8167
|
||
|
|
886 1.4560427 -110.82082 -110.81649
|
||
|
|
887 1.7143216 -110.82136 -110.81627
|
||
|
|
888 2.5127452 -110.8224 -110.81493
|
||
|
|
889 2.5168034 -110.82033 -110.81285
|
||
|
|
890 0.36423425 -110.82033 -110.81924
|
||
|
|
891 1.5380215 -110.82215 -110.81758
|
||
|
|
892 2.9123673 -110.82324 -110.81458
|
||
|
|
893 0.0029939901 -110.82324 -110.82323
|
||
|
|
894 0.012964825 -110.82326 -110.82322
|
||
|
|
895 0.030842365 -110.82329 -110.8232
|
||
|
|
896 0.056405174 -110.82333 -110.82317
|
||
|
|
897 0.087996299 -110.82337 -110.82311
|
||
|
|
898 0.12177464 -110.82341 -110.82305
|
||
|
|
899 0.15294877 -110.82344 -110.82299
|
||
|
|
900 0.17842635 -110.82347 -110.82294
|
||
|
|
901 0.20658535 -110.82353 -110.82292
|
||
|
|
902 0.25249368 -110.82363 -110.82288
|
||
|
|
903 0.33058934 -110.82378 -110.82279
|
||
|
|
904 0.44778312 -110.82394 -110.82261
|
||
|
|
905 0.57538465 -110.82408 -110.82237
|
||
|
|
906 0.6515268 -110.82421 -110.82227
|
||
|
|
907 0.76899373 -110.82455 -110.82226
|
||
|
|
908 1.0181963 -110.82499 -110.82197
|
||
|
|
909 1.378224 -110.82527 -110.82117
|
||
|
|
910 0.012382271 -110.82527 -110.82523
|
||
|
|
911 0.052598737 -110.82534 -110.82519
|
||
|
|
912 0.11586828 -110.82545 -110.8251
|
||
|
|
913 0.18457639 -110.82552 -110.82497
|
||
|
|
914 0.22010856 -110.82552 -110.82487
|
||
|
|
915 0.0014774258 -110.82552 -110.82552
|
||
|
|
916 0.0063635731 -110.82553 -110.82551
|
||
|
|
917 0.015366771 -110.82555 -110.8255
|
||
|
|
918 0.029022874 -110.82557 -110.82549
|
||
|
|
919 0.047508933 -110.8256 -110.82546
|
||
|
|
920 0.070496041 -110.82563 -110.82542
|
||
|
|
921 0.098127642 -110.82566 -110.82537
|
||
|
|
922 0.12791245 -110.8257 -110.82531
|
||
|
|
923 0.15619064 -110.82573 -110.82526
|
||
|
|
924 0.18176039 -110.82576 -110.82522
|
||
|
|
925 0.20938862 -110.82582 -110.82519
|
||
|
|
926 0.24820986 -110.8259 -110.82516
|
||
|
|
927 0.30847928 -110.82601 -110.82509
|
||
|
|
928 0.39848549 -110.82615 -110.82497
|
||
|
|
929 0.51626669 -110.82629 -110.82476
|
||
|
|
930 0.62177336 -110.82642 -110.82458
|
||
|
|
931 0.71424245 -110.82661 -110.82448
|
||
|
|
932 0.85871536 -110.8269 -110.82435
|
||
|
|
933 1.1006597 -110.82727 -110.824
|
||
|
|
934 1.3779084 -110.82749 -110.82339
|
||
|
|
935 1.4083037 -110.82764 -110.82345
|
||
|
|
936 1.7251782 -110.82838 -110.82325
|
||
|
|
937 2.4472442 -110.82892 -110.82165
|
||
|
|
938 0.032528006 -110.82892 -110.82883
|
||
|
|
939 0.13868599 -110.8291 -110.82869
|
||
|
|
940 0.28502305 -110.82928 -110.82844
|
||
|
|
941 0.36987694 -110.82922 -110.82812
|
||
|
|
942 0.0042549281 -110.82922 -110.82921
|
||
|
|
943 0.018072548 -110.82925 -110.82919
|
||
|
|
944 0.042299212 -110.8293 -110.82917
|
||
|
|
945 0.076267724 -110.82935 -110.82913
|
||
|
|
946 0.11754279 -110.82941 -110.82906
|
||
|
|
947 0.16093595 -110.82945 -110.82897
|
||
|
|
948 0.19713893 -110.82948 -110.82889
|
||
|
|
949 0.21767407 -110.82949 -110.82885
|
||
|
|
950 0.23377454 -110.82955 -110.82886
|
||
|
|
951 0.26344277 -110.82962 -110.82884
|
||
|
|
952 0.3236109 -110.82975 -110.82879
|
||
|
|
953 0.42561037 -110.82993 -110.82866
|
||
|
|
954 0.56639542 -110.83009 -110.82841
|
||
|
|
955 0.65813507 -110.83017 -110.82821
|
||
|
|
956 0.6691588 -110.83024 -110.82825
|
||
|
|
957 0.77813492 -110.83053 -110.82822
|
||
|
|
958 1.0745975 -110.83104 -110.82785
|
||
|
|
959 1.4715607 -110.83108 -110.82671
|
||
|
|
960 0.023661314 -110.83108 -110.83101
|
||
|
|
961 0.10069182 -110.83122 -110.83092
|
||
|
|
962 0.22052026 -110.83141 -110.83076
|
||
|
|
963 0.3454687 -110.83152 -110.83049
|
||
|
|
964 0.36840447 -110.83145 -110.83035
|
||
|
|
965 0.0026819278 -110.83145 -110.83144
|
||
|
|
966 0.0113667 -110.83146 -110.83143
|
||
|
|
967 0.026938478 -110.8315 -110.83142
|
||
|
|
968 0.049824865 -110.83154 -110.83139
|
||
|
|
969 0.079709944 -110.83158 -110.83135
|
||
|
|
970 0.11535288 -110.83163 -110.83129
|
||
|
|
971 0.15564115 -110.83167 -110.83121
|
||
|
|
972 0.19282311 -110.8317 -110.83113
|
||
|
|
973 0.21733101 -110.83172 -110.83108
|
||
|
|
974 0.23226817 -110.83175 -110.83106
|
||
|
|
975 0.2506313 -110.83179 -110.83105
|
||
|
|
976 0.28619255 -110.83188 -110.83102
|
||
|
|
977 0.35107929 -110.83201 -110.83096
|
||
|
|
978 0.45255419 -110.83217 -110.83082
|
||
|
|
979 0.5840993 -110.83231 -110.83057
|
||
|
|
980 0.65876224 -110.8324 -110.83044
|
||
|
|
981 0.68761299 -110.83251 -110.83047
|
||
|
|
982 0.79744046 -110.83281 -110.83043
|
||
|
|
983 1.0491262 -110.83324 -110.83012
|
||
|
|
984 1.385715 -110.83332 -110.8292
|
||
|
|
985 0.015687293 -110.83332 -110.83327
|
||
|
|
986 0.066817294 -110.83341 -110.83321
|
||
|
|
987 0.14848719 -110.83355 -110.83311
|
||
|
|
988 0.24010393 -110.83365 -110.83293
|
||
|
|
989 0.29198663 -110.83367 -110.8328
|
||
|
|
990 0.0012888046 -110.83367 -110.83367
|
||
|
|
991 0.005505215 -110.83368 -110.83366
|
||
|
|
992 0.0132254 -110.8337 -110.83366
|
||
|
|
993 0.024930309 -110.83372 -110.83364
|
||
|
|
994 0.04086177 -110.83374 -110.83362
|
||
|
|
995 0.060915784 -110.83374 -110.83356
|
||
|
|
996 0.085591505 -110.83377 -110.83351
|
||
|
|
997 0.113319 -110.8338 -110.83346
|
||
|
|
998 0.14138355 -110.83383 -110.83341
|
||
|
|
999 0.16803177 -110.83387 -110.83337
|
||
|
|
1000 0.19558981 -110.83392 -110.83334
|
||
|
|
Loop time of 67.1723 on 1 procs for 1000 steps with 24 atoms
|
||
|
|
|
||
|
|
881.6% CPU use with 1 MPI tasks x no OpenMP threads
|
||
|
|
|
||
|
|
Minimization stats:
|
||
|
|
Stopping criterion = max iterations
|
||
|
|
Energy initial, next-to-last, final =
|
||
|
|
-104.95614332 -110.833873245 -110.833918128
|
||
|
|
Force two-norm initial, final = 19.119 0.137146
|
||
|
|
Force max component initial, final = 11.7759 0.0662489
|
||
|
|
Final line search alpha, max atom move = 0 0
|
||
|
|
Iterations, force evaluations = 1000 1000
|
||
|
|
|
||
|
|
MPI task timing breakdown:
|
||
|
|
Section | min time | avg time | max time |%varavg| %total
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Pair | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00
|
||
|
|
Bond | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00
|
||
|
|
Neigh | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00
|
||
|
|
Comm | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 0.00
|
||
|
|
Output | 0.0079987 | 0.0079987 | 0.0079987 | 0.0 | 0.01
|
||
|
|
Modify | 67.156 | 67.156 | 67.156 | 0.0 | 99.98
|
||
|
|
Other | | 0.006447 | | | 0.01
|
||
|
|
|
||
|
|
Nlocal: 24 ave 24 max 24 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
Nghost: 81 ave 81 max 81 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
Neighs: 25 ave 25 max 25 min
|
||
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||
|
|
|
||
|
|
Total # of neighbors = 25
|
||
|
|
Ave neighs/atom = 1.04167
|
||
|
|
Ave special neighs/atom = 0
|
||
|
|
Neighbor list builds = 3
|
||
|
|
Dangerous builds = 0
|
||
|
|
Total wall time: 0:01:07
|