mirror of https://github.com/lammps/lammps.git
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2583 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
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commit
aef5044d66
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@ -42,6 +42,7 @@ obstacle: flow around two voids in a 2d channel
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peptide: dynamics of a small solvated peptide chain (5-mer)
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peri: Peridynamic model of cylinder impacted by indenter
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pour: pouring of granular particles into a 3d box, then chute flow
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reax: RDX and TATB models using the ReaxFF
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rigid: rigid bodies modeled as independent or coupled
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shear: sideways shear applied to 2d solid, with and without a void
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@ -0,0 +1,43 @@
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# Position data for C H O N system
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21 atoms
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4 atom types
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35 48 xlo xhi
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35 48 ylo yhi
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35 48 zlo zhi
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Masses
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1 12.0000
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2 1.0080
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3 15.9990
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4 14.0000
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Atoms
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1 1 0 39.24155 41.46863 38.92277
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2 4 0 39.27964 41.53820 40.44084
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3 1 0 40.64521 41.50620 41.10779
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4 4 0 41.60957 40.51708 40.47343
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5 1 0 41.62276 40.43167 38.95576
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6 4 0 40.23819 40.48531 38.33063
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7 4 0 38.24418 40.70058 41.12136
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8 4 0 41.66978 39.19116 41.16286
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9 4 0 39.66004 39.14553 38.00265
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10 3 0 37.19348 40.43753 40.52718
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11 3 0 38.34902 40.47543 42.33157
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12 3 0 41.39553 39.12212 42.36547
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13 3 0 42.20174 38.23511 40.58913
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14 3 0 40.42044 38.20021 37.76930
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15 3 0 38.45458 39.05315 37.74847
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16 2 0 38.20622 41.30517 38.53402
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17 2 0 39.53639 42.48383 38.55015
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18 2 0 41.09313 42.52384 40.96591
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19 2 0 40.57077 41.37146 42.21506
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20 2 0 42.17264 41.33745 38.59030
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21 2 0 42.21828 39.56012 38.58766
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@ -0,0 +1,406 @@
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# Position data for TATB, C6H6N6O6, 16 molecules
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384 atoms
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4 atom types
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0.0 0.136240000000E+02 xlo xhi
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0.0 0.171149153805E+02 ylo yhi
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0.0 0.151826391451E+02 zlo zhi
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-0.575315630927E+01 -6.325466 7.4257288 xy xz yz
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Masses
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1 12.0000
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2 1.0080
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3 15.9990
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4 14.0000
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Atoms
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1 1 0 -1.54861 11.25031 5.49299
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2 1 0 -1.07764 10.65860 4.23736
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3 1 0 -1.00861 11.47314 3.03061
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4 1 0 -1.46778 12.85997 3.04000
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5 1 0 -2.01189 13.43735 4.28107
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6 1 0 -2.02233 12.63421 5.51085
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7 2 0 -0.73103 8.77550 5.26339
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8 2 0 -0.19413 8.98399 3.21664
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9 2 0 -0.98832 13.09964 0.98046
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10 2 0 -1.85010 14.78207 2.00945
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11 2 0 -2.92995 14.29644 6.58777
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12 2 0 -2.59566 12.42307 7.59092
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13 4 0 -1.49808 10.48244 6.73385
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14 4 0 -0.69448 9.36219 4.20529
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15 4 0 -0.51800 10.87564 1.77786
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16 4 0 -1.41310 13.60495 1.92669
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17 4 0 -2.54205 14.78207 4.28105
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18 4 0 -2.48495 13.16402 6.65589
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20 3 0 -1.91867 11.02530 7.85252
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21 3 0 -1.06280 9.24479 6.72301
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22 3 0 -0.12257 9.63028 1.76565
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23 3 0 -0.48743 11.60954 0.69872
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24 3 0 -2.53256 15.51411 3.17907
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25 3 0 -3.02427 15.29626 5.39167
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26 1 0 -0.08296 17.35525 4.93569
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27 1 0 5.19923 0.83205 6.19132
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28 1 0 5.13019 0.01751 7.39807
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29 1 0 -0.16379 15.74559 7.38868
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30 1 0 0.38033 15.16821 6.14761
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31 1 0 0.39076 15.97134 4.91783
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32 2 0 4.85261 2.71515 5.16529
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35 2 0 4.31571 2.50664 7.21204
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36 2 0 5.10990 -1.60900 9.44822
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37 2 0 0.21854 13.82349 8.41923
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38 2 0 1.29838 14.30912 3.84092
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41 2 0 0.96410 16.18249 2.83776
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42 4 0 -0.13348 18.12312 3.69483
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43 4 0 4.81607 2.12845 6.22339
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44 4 0 4.63959 0.61500 8.65082
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47 4 0 -0.21847 15.00060 8.50199
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48 4 0 0.91048 13.82348 6.14763
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49 4 0 0.85339 15.44153 3.77279
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50 3 0 0.28711 17.58026 2.57616
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51 3 0 5.18440 2.24586 3.70568
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52 3 0 4.24415 1.86036 8.66303
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53 3 0 4.60901 -0.11890 9.72995
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54 3 0 0.90099 13.09144 7.24960
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55 3 0 1.39270 13.30929 5.03702
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56 1 0 5.26339 11.25031 5.49299
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57 1 0 5.73436 10.65860 4.23736
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58 1 0 5.80339 11.47314 3.03061
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59 1 0 5.34422 12.85997 3.04000
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60 1 0 4.80011 13.43735 4.28107
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61 1 0 4.78967 12.63421 5.51085
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62 2 0 6.08097 8.77550 5.26339
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63 2 0 6.61787 8.98399 3.21664
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64 2 0 5.82368 13.09964 0.98046
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65 2 0 4.96190 14.78207 2.00945
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66 2 0 3.88205 14.29644 6.58777
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68 2 0 4.21634 12.42307 7.59092
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69 4 0 5.31392 10.48244 6.73385
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70 4 0 6.11752 9.36219 4.20529
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71 4 0 6.29400 10.87564 1.77786
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72 4 0 5.39890 13.60495 1.92669
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73 4 0 4.26995 14.78207 4.28105
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74 4 0 4.32705 13.16402 6.65589
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75 3 0 4.89333 11.02530 7.85252
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76 3 0 5.74920 9.24479 6.72301
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77 3 0 6.68943 9.63028 1.76565
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78 3 0 6.32457 11.60954 0.69872
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79 3 0 4.27944 15.51411 3.17907
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80 3 0 3.78773 15.29626 5.39167
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83 1 0 6.72904 17.35525 4.93569
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84 1 0 12.01123 0.83205 6.19132
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85 1 0 11.94219 0.01751 7.39807
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86 1 0 6.64821 15.74559 7.38868
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89 1 0 7.19233 15.16821 6.14761
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90 1 0 7.20276 15.97135 4.91783
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91 2 0 11.66461 2.71515 5.16529
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92 2 0 11.12771 2.50664 7.21204
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95 2 0 11.92190 -1.60900 9.44822
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96 2 0 7.03054 13.82349 8.41923
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97 2 0 8.11038 14.30912 3.84092
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98 2 0 7.77610 16.18249 2.83776
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99 4 0 6.67852 18.12312 3.69483
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100 4 0 11.62807 2.12845 6.22339
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101 4 0 11.45159 0.61500 8.65082
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102 4 0 6.59353 15.00060 8.50199
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103 4 0 7.72248 13.82348 6.14763
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104 4 0 7.66539 15.44154 3.77279
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105 3 0 7.09911 17.58026 2.57616
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106 3 0 11.99640 2.24586 3.70568
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107 3 0 11.05615 1.86036 8.66303
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108 3 0 11.42101 -0.11890 9.72995
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109 3 0 7.71299 13.09144 7.24960
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110 3 0 8.20470 13.30929 5.03701
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111 1 0 1.32797 2.69285 5.49299
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112 1 0 1.79894 2.10114 4.23735
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113 1 0 1.86797 2.91569 3.03061
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114 1 0 1.40880 4.30251 3.04000
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116 1 0 0.86468 4.87989 4.28107
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117 1 0 0.85425 4.07676 5.51085
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118 2 0 -3.60760 17.33296 5.26338
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119 2 0 -3.07071 17.54145 3.21664
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120 2 0 1.88826 4.54219 0.98046
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121 2 0 1.02647 6.22461 2.00945
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122 2 0 -0.05338 5.73898 6.58776
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123 2 0 0.28092 3.86561 7.59092
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124 4 0 1.37850 1.92498 6.73385
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125 4 0 -3.57105 17.91965 4.20529
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126 4 0 -3.39458 19.43310 1.77786
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127 4 0 1.46348 5.04750 1.92669
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128 4 0 0.33453 6.22462 4.28105
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131 4 0 0.39163 4.60657 6.65589
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132 3 0 0.95791 2.46784 7.85252
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133 3 0 1.81378 0.68733 6.72300
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134 3 0 -2.99915 18.18775 1.76565
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137 3 0 -3.36401 20.16700 0.69873
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138 3 0 0.34402 6.95666 3.17908
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139 3 0 -0.14770 6.73881 5.39166
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140 1 0 2.79361 8.79780 4.93569
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143 1 0 2.32264 9.38950 6.19133
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144 1 0 2.25361 8.57496 7.39807
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145 1 0 2.71279 7.18814 7.38868
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146 1 0 3.25691 6.61076 6.14761
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147 1 0 3.26733 7.41389 4.91783
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148 2 0 1.97603 11.27260 5.16529
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149 2 0 1.43914 11.06410 7.21204
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150 2 0 2.23333 6.94846 9.44822
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151 2 0 3.09512 5.26603 8.41923
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152 2 0 4.17495 5.75167 3.84092
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153 2 0 3.84068 7.62504 2.83776
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154 4 0 2.74309 9.56567 3.69483
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155 4 0 1.93948 10.68591 6.22339
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156 4 0 1.76301 9.17246 8.65082
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157 4 0 2.65811 6.44315 8.50199
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158 4 0 3.78706 5.26603 6.14763
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159 4 0 3.72996 6.88408 3.77279
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160 3 0 3.16369 9.02281 2.57616
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161 3 0 2.30781 10.80332 3.70567
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162 3 0 1.36757 10.41782 8.66304
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164 3 0 1.73243 8.43856 9.72995
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165 3 0 3.77757 4.53399 7.24961
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166 3 0 4.26928 4.75184 5.03701
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167 1 0 8.13997 2.69285 5.49299
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168 1 0 8.61094 2.10114 4.23735
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169 1 0 8.67997 2.91569 3.03061
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170 1 0 8.22080 4.30251 3.04000
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171 1 0 7.67668 4.87989 4.28107
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172 1 0 7.66625 4.07676 5.51085
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173 2 0 3.20440 17.33296 5.26338
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174 2 0 3.74129 17.54145 3.21664
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175 2 0 8.70026 4.54219 0.98046
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176 2 0 7.83847 6.22461 2.00945
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179 2 0 6.75862 5.73898 6.58776
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180 2 0 7.09292 3.86561 7.59092
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181 4 0 8.19050 1.92498 6.73385
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182 4 0 3.24095 17.91965 4.20529
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185 4 0 3.41742 19.43310 1.77786
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186 4 0 8.27548 5.04750 1.92669
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187 4 0 7.14653 6.22462 4.28105
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188 4 0 7.20363 4.60657 6.65589
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191 3 0 7.76991 2.46784 7.85252
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192 3 0 8.62578 0.68733 6.72300
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211 3 0 3.81285 18.18774 1.76565
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225 3 0 3.44799 20.16700 0.69872
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226 3 0 7.15602 6.95666 3.17908
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231 3 0 6.66430 6.73881 5.39166
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232 1 0 9.60561 8.79780 4.93569
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237 1 0 9.13464 9.38950 6.19133
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238 1 0 9.06561 8.57496 7.39807
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259 1 0 9.52479 7.18814 7.38868
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273 1 0 10.06891 6.61076 6.14761
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274 1 0 10.07933 7.41389 4.91783
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279 2 0 8.78803 11.27260 5.16529
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280 2 0 8.25114 11.06410 7.21204
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285 2 0 9.04533 6.94846 9.44822
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286 2 0 9.90712 5.26603 8.41923
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307 2 0 10.98695 5.75167 3.84092
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321 2 0 10.65268 7.62504 2.83776
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322 4 0 9.55509 9.56567 3.69483
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327 4 0 8.75148 10.68591 6.22339
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328 4 0 8.57501 9.17246 8.65082
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333 4 0 9.47011 6.44315 8.50199
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334 4 0 10.59906 5.26603 6.14763
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355 4 0 10.54196 6.88408 3.77279
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369 3 0 9.97569 9.02281 2.57616
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370 3 0 9.11981 10.80332 3.70567
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375 3 0 8.17957 10.41782 8.66304
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376 3 0 8.54443 8.43856 9.72995
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381 3 0 10.58957 4.53399 7.24961
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382 3 0 11.08128 4.75184 5.03701
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19 1 0 -1.83476 6.40572 13.08431
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33 1 0 -1.36379 5.81401 11.82868
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34 1 0 -1.29476 6.62855 10.62193
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39 1 0 -1.75393 8.01538 10.63132
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40 1 0 -2.29804 8.59276 11.87239
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45 1 0 -2.30848 7.78962 13.10217
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46 2 0 -1.01718 3.93091 12.85471
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67 2 0 -0.48028 4.13940 10.80796
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81 2 0 -1.27447 8.25505 8.57178
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82 2 0 -2.13625 9.93748 9.60077
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87 2 0 -3.21610 9.45185 14.17909
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88 2 0 -2.88181 7.57848 15.18224
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93 4 0 -1.78423 5.63785 14.32517
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94 4 0 -0.98063 4.51760 11.79661
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115 4 0 -0.80415 6.03105 9.36918
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129 4 0 -1.69925 8.76036 9.51801
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130 4 0 -2.82820 9.93748 11.87237
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135 4 0 -2.77110 8.31943 14.24721
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136 3 0 -2.20482 6.18071 15.44384
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141 3 0 -1.34895 4.40020 14.31433
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142 3 0 -0.40872 4.78569 9.35697
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163 3 0 -0.77358 6.76495 8.29004
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177 3 0 -2.81871 10.66952 10.77039
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178 3 0 -3.31042 10.45167 12.98299
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183 1 0 -0.36911 12.51066 12.52701
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184 1 0 4.91308 -4.01254 13.78265
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189 1 0 4.84404 -4.82709 14.98939
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190 1 0 -0.44994 10.90100 14.98000
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193 1 0 0.09418 10.32362 13.73893
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194 1 0 0.10461 11.12675 12.50915
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195 2 0 4.56646 -2.12944 12.75661
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196 2 0 4.02956 -2.33795 14.80336
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197 2 0 4.82375 -6.45359 17.03954
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198 2 0 -0.06761 8.97890 16.01055
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199 2 0 1.01223 9.46454 11.43224
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200 2 0 0.67795 11.33790 10.42908
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201 4 0 -0.41963 13.27853 11.28615
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202 4 0 4.52992 -2.71614 13.81471
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203 4 0 4.35344 -4.22959 16.24214
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204 4 0 -0.50462 10.15601 16.09331
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205 4 0 0.62433 8.97889 13.73895
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206 4 0 0.56724 10.59694 11.36411
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207 3 0 0.00096 12.73567 10.16748
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208 3 0 4.89825 -2.59873 11.29700
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||||
209 3 0 3.95800 -2.98423 16.25435
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210 3 0 4.32286 -4.96349 17.32127
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212 3 0 0.61484 8.24685 14.84092
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||||
213 3 0 1.10655 8.46470 12.62834
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214 1 0 4.97724 6.40572 13.08431
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215 1 0 5.44821 5.81401 11.82868
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216 1 0 5.51724 6.62855 10.62193
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217 1 0 5.05807 8.01538 10.63132
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||||
218 1 0 4.51396 8.59276 11.87239
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219 1 0 4.50352 7.78962 13.10217
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220 2 0 5.79482 3.93091 12.85471
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221 2 0 6.33172 4.13940 10.80796
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222 2 0 5.53753 8.25505 8.57178
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||||
223 2 0 4.67575 9.93748 9.60077
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224 2 0 3.59590 9.45185 14.17909
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227 2 0 3.93019 7.57848 15.18224
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228 4 0 5.02777 5.63785 14.32517
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229 4 0 5.83137 4.51760 11.79661
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230 4 0 6.00785 6.03105 9.36918
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233 4 0 5.11275 8.76036 9.51801
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234 4 0 3.98380 9.93748 11.87237
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235 4 0 4.04090 8.31943 14.24721
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236 3 0 4.60718 6.18071 15.44384
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239 3 0 5.46305 4.40020 14.31433
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240 3 0 6.40328 4.78569 9.35697
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241 3 0 6.03842 6.76495 8.29004
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242 3 0 3.99329 10.66952 10.77039
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243 3 0 3.50158 10.45167 12.98299
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||||
244 1 0 6.44289 12.51066 12.52701
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245 1 0 11.72508 -4.01254 13.78265
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246 1 0 11.65604 -4.82709 14.98939
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247 1 0 6.36206 10.90100 14.98000
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248 1 0 6.90618 10.32362 13.73893
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249 1 0 6.91661 11.12675 12.50915
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250 2 0 11.37846 -2.12944 12.75661
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251 2 0 10.84156 -2.33795 14.80336
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252 2 0 11.63575 -6.45360 17.03954
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253 2 0 6.74439 8.97890 16.01055
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254 2 0 7.82423 9.46454 11.43224
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255 2 0 7.48995 11.33790 10.42908
|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
291 4 0 0.04838 1.38003 11.87237
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||||
292 4 0 0.10548 -0.23802 14.24721
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||||
293 3 0 0.67176 -2.37675 15.44384
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||||
294 3 0 1.52763 -4.15726 14.31432
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||||
295 3 0 -3.28530 13.34315 9.35697
|
||||
296 3 0 -3.65016 15.32241 8.29004
|
||||
297 3 0 0.05787 2.11207 10.77040
|
||||
298 3 0 -0.43385 1.89422 12.98299
|
||||
299 1 0 2.50746 3.95321 12.52701
|
||||
300 1 0 2.03649 4.54491 13.782650
|
||||
301 1 0 1.96746 3.73037 14.98939
|
||||
302 1 0 2.42664 2.34355 14.98000
|
||||
303 1 0 2.97076 1.76617 13.73893
|
||||
304 1 0 2.98118 2.56930 12.50915
|
||||
305 2 0 1.68988 6.42801 12.75661
|
||||
306 2 0 1.15299 6.21951 14.80336
|
||||
308 2 0 1.94718 2.10387 17.03954
|
||||
309 2 0 2.80897 0.42144 16.01055
|
||||
310 2 0 3.88880 0.90708 11.43224
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||||
311 2 0 3.55453 2.78045 10.42908
|
||||
312 4 0 2.45694 4.72108 11.28615
|
||||
313 4 0 1.65333 5.84132 13.81471
|
||||
314 4 0 1.47686 4.32787 16.24214
|
||||
315 4 0 2.37196 1.59856 16.09331
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||||
316 4 0 3.50091 0.42144 13.73895
|
||||
317 4 0 3.44381 2.03949 11.36411
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||||
318 3 0 2.87754 4.17822 10.16748
|
||||
319 3 0 2.02166 5.95873 11.29699
|
||||
320 3 0 1.08142 5.57323 16.25436
|
||||
323 3 0 1.44628 3.59397 17.32127
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||||
324 3 0 3.49142 -0.31060 14.84093
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||||
325 3 0 3.98313 -0.09275 12.62833
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||||
326 1 0 7.85382 -2.15174 13.08431
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||||
329 1 0 8.32479 -2.74345 11.82867
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||||
330 1 0 8.39382 -1.92890 10.62193
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||||
331 1 0 7.93465 -0.54208 10.63132
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||||
332 1 0 7.39053 0.03530 11.87239
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||||
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||||
336 2 0 2.91825 12.48837 12.85470
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||||
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||||
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||||
339 2 0 7.55232 1.38002 9.60077
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||||
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||||
341 2 0 6.80677 -0.97898 15.18224
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
351 3 0 3.16184 15.32241 8.29004
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||||
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|
||||
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||||
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||||
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||||
357 1 0 8.77946 3.73037 14.98939
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||||
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||||
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||||
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||||
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||||
362 2 0 7.96499 6.21951 14.80336
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||||
363 2 0 8.75918 2.10387 17.03954
|
||||
364 2 0 9.62097 0.42144 16.01055
|
||||
365 2 0 10.70080 0.90708 11.43224
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||||
366 2 0 10.36653 2.78045 10.42908
|
||||
367 4 0 9.26894 4.72108 11.28615
|
||||
368 4 0 8.46533 5.84132 13.81471
|
||||
371 4 0 8.28886 4.32787 16.24214
|
||||
372 4 0 9.18396 1.59856 16.09331
|
||||
373 4 0 10.31291 0.42144 13.73895
|
||||
374 4 0 10.25581 2.03949 11.36411
|
||||
377 3 0 9.68954 4.17822 10.16748
|
||||
378 3 0 8.83366 5.95873 11.29699
|
||||
379 3 0 7.89342 5.57323 16.25436
|
||||
380 3 0 8.25828 3.59397 17.32127
|
||||
383 3 0 10.30342 -0.31060 14.84093
|
||||
384 3 0 10.79513 -0.09275 12.62833
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,330 @@
|
|||
ITEM: TIMESTEP
|
||||
0
|
||||
ITEM: NUMBER OF ATOMS
|
||||
21
|
||||
ITEM: BOX BOUNDS
|
||||
35 48
|
||||
35 48
|
||||
35 48
|
||||
ITEM: ATOMS
|
||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
ITEM: TIMESTEP
|
||||
10
|
||||
ITEM: NUMBER OF ATOMS
|
||||
21
|
||||
ITEM: BOX BOUNDS
|
||||
35 48
|
||||
35 48
|
||||
35 48
|
||||
ITEM: ATOMS
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
18 2 0.468779 0.578958 0.458727
|
||||
ITEM: TIMESTEP
|
||||
20
|
||||
ITEM: NUMBER OF ATOMS
|
||||
21
|
||||
ITEM: BOX BOUNDS
|
||||
35 48
|
||||
35 48
|
||||
35 48
|
||||
ITEM: ATOMS
|
||||
1 1 0.327232 0.497802 0.302068
|
||||
4 4 0.509935 0.425027 0.421406
|
||||
5 1 0.508975 0.418625 0.30459
|
||||
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|
||||
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|
||||
8 4 0.51358 0.322478 0.47425
|
||||
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|
||||
10 3 0.16851 0.417708 0.425778
|
||||
13 3 0.553644 0.248298 0.430546
|
||||
14 3 0.416258 0.245601 0.213081
|
||||
15 3 0.265797 0.310905 0.2115
|
||||
16 2 0.247627 0.485471 0.272048
|
||||
20 2 0.551392 0.488204 0.276441
|
||||
21 2 0.554913 0.351713 0.2762
|
||||
11 3 0.256954 0.420606 0.56389
|
||||
12 3 0.491979 0.316226 0.566508
|
||||
19 2 0.428654 0.490491 0.554061
|
||||
2 4 0.32863 0.504499 0.418865
|
||||
3 1 0.434319 0.500648 0.46888
|
||||
17 2 0.349815 0.575901 0.273369
|
||||
18 2 0.468778 0.57894 0.458118
|
||||
ITEM: TIMESTEP
|
||||
30
|
||||
ITEM: NUMBER OF ATOMS
|
||||
21
|
||||
ITEM: BOX BOUNDS
|
||||
35 48
|
||||
35 48
|
||||
35 48
|
||||
ITEM: ATOMS
|
||||
1 1 0.327152 0.498104 0.301881
|
||||
4 4 0.510181 0.425474 0.421312
|
||||
5 1 0.509279 0.418722 0.304416
|
||||
6 4 0.403465 0.423007 0.254455
|
||||
7 4 0.248819 0.439412 0.471254
|
||||
8 4 0.514291 0.322525 0.474545
|
||||
9 4 0.358537 0.319 0.229662
|
||||
10 3 0.16852 0.417275 0.426034
|
||||
13 3 0.553247 0.24802 0.430812
|
||||
14 3 0.415835 0.245307 0.213333
|
||||
15 3 0.265872 0.310432 0.211776
|
||||
16 2 0.247602 0.485874 0.27181
|
||||
20 2 0.550881 0.489024 0.276768
|
||||
21 2 0.555297 0.351903 0.275991
|
||||
11 3 0.256714 0.420178 0.563717
|
||||
12 3 0.491831 0.315759 0.566356
|
||||
19 2 0.428862 0.490762 0.554233
|
||||
2 4 0.32878 0.504988 0.418759
|
||||
3 1 0.434436 0.500921 0.469066
|
||||
17 2 0.350905 0.5761 0.273765
|
||||
18 2 0.468845 0.579092 0.457104
|
||||
ITEM: TIMESTEP
|
||||
40
|
||||
ITEM: NUMBER OF ATOMS
|
||||
21
|
||||
ITEM: BOX BOUNDS
|
||||
35 48
|
||||
35 48
|
||||
35 48
|
||||
ITEM: ATOMS
|
||||
1 1 0.327429 0.498468 0.3018
|
||||
4 4 0.509509 0.425182 0.421141
|
||||
5 1 0.509381 0.419121 0.304355
|
||||
6 4 0.40336 0.422734 0.255143
|
||||
7 4 0.248614 0.440186 0.471334
|
||||
8 4 0.515014 0.322904 0.474686
|
||||
9 4 0.358717 0.319379 0.22896
|
||||
10 3 0.168609 0.416969 0.425823
|
||||
13 3 0.552903 0.247872 0.430601
|
||||
14 3 0.415866 0.245146 0.213734
|
||||
15 3 0.26573 0.31039 0.212199
|
||||
16 2 0.247793 0.485681 0.271957
|
||||
20 2 0.552301 0.488274 0.27594
|
||||
21 2 0.554988 0.351771 0.276209
|
||||
11 3 0.256885 0.41986 0.563678
|
||||
12 3 0.491482 0.315709 0.566353
|
||||
19 2 0.428594 0.490502 0.554034
|
||||
2 4 0.329053 0.504291 0.418582
|
||||
3 1 0.43457 0.501235 0.468873
|
||||
17 2 0.349474 0.576628 0.272865
|
||||
18 2 0.469067 0.579609 0.458902
|
||||
ITEM: TIMESTEP
|
||||
50
|
||||
ITEM: NUMBER OF ATOMS
|
||||
21
|
||||
ITEM: BOX BOUNDS
|
||||
35 48
|
||||
35 48
|
||||
35 48
|
||||
ITEM: ATOMS
|
||||
1 1 0.326925 0.498436 0.301528
|
||||
4 4 0.509 0.425035 0.420987
|
||||
5 1 0.509724 0.41867 0.304158
|
||||
6 4 0.403321 0.422594 0.255677
|
||||
7 4 0.248321 0.440383 0.471478
|
||||
8 4 0.515334 0.322818 0.474887
|
||||
9 4 0.358684 0.319294 0.22862
|
||||
10 3 0.168879 0.416955 0.425261
|
||||
13 3 0.55266 0.248025 0.430059
|
||||
14 3 0.416244 0.245305 0.21418
|
||||
15 3 0.265578 0.310821 0.212667
|
||||
16 2 0.247483 0.485768 0.271684
|
||||
20 2 0.551538 0.488768 0.276386
|
||||
21 2 0.555312 0.351574 0.275962
|
||||
11 3 0.2574 0.41981 0.563631
|
||||
12 3 0.491115 0.316112 0.566341
|
||||
19 2 0.428647 0.490502 0.554443
|
||||
2 4 0.329301 0.503794 0.418392
|
||||
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|
||||
17 2 0.350474 0.576427 0.273298
|
||||
18 2 0.468964 0.579358 0.457882
|
||||
ITEM: TIMESTEP
|
||||
60
|
||||
ITEM: NUMBER OF ATOMS
|
||||
21
|
||||
ITEM: BOX BOUNDS
|
||||
35 48
|
||||
35 48
|
||||
35 48
|
||||
ITEM: ATOMS
|
||||
1 1 0.327058 0.497995 0.301769
|
||||
4 4 0.509231 0.424815 0.421196
|
||||
5 1 0.509351 0.418429 0.304417
|
||||
6 4 0.403254 0.422371 0.255384
|
||||
7 4 0.248666 0.440173 0.471222
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
16 2 0.247647 0.486179 0.271548
|
||||
20 2 0.551221 0.488554 0.276654
|
||||
21 2 0.555529 0.351854 0.275991
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||||
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|
||||
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|
||||
19 2 0.428739 0.490808 0.554335
|
||||
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|
||||
3 1 0.434315 0.500681 0.469259
|
||||
17 2 0.350589 0.576047 0.273553
|
||||
18 2 0.468756 0.578935 0.457764
|
||||
ITEM: TIMESTEP
|
||||
70
|
||||
ITEM: NUMBER OF ATOMS
|
||||
21
|
||||
ITEM: BOX BOUNDS
|
||||
35 48
|
||||
35 48
|
||||
35 48
|
||||
ITEM: ATOMS
|
||||
1 1 0.327228 0.49794 0.30183
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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||||
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|
||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
18 2 0.468794 0.578958 0.458543
|
||||
ITEM: TIMESTEP
|
||||
80
|
||||
ITEM: NUMBER OF ATOMS
|
||||
21
|
||||
ITEM: BOX BOUNDS
|
||||
35 48
|
||||
35 48
|
||||
35 48
|
||||
ITEM: ATOMS
|
||||
1 1 0.32711 0.497758 0.301843
|
||||
4 4 0.510092 0.425389 0.421302
|
||||
5 1 0.509238 0.418223 0.304546
|
||||
6 4 0.40362 0.422989 0.254558
|
||||
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|
||||
8 4 0.512756 0.32259 0.47384
|
||||
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|
||||
10 3 0.169227 0.417323 0.42484
|
||||
13 3 0.552411 0.248378 0.429892
|
||||
14 3 0.416262 0.245739 0.214485
|
||||
15 3 0.265825 0.311236 0.213065
|
||||
16 2 0.247545 0.485205 0.271944
|
||||
20 2 0.55209 0.487535 0.276227
|
||||
21 2 0.554866 0.351083 0.276411
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
ITEM: TIMESTEP
|
||||
90
|
||||
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|
||||
21
|
||||
ITEM: BOX BOUNDS
|
||||
35 48
|
||||
35 48
|
||||
35 48
|
||||
ITEM: ATOMS
|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
ITEM: TIMESTEP
|
||||
100
|
||||
ITEM: NUMBER OF ATOMS
|
||||
21
|
||||
ITEM: BOX BOUNDS
|
||||
35 48
|
||||
35 48
|
||||
35 48
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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|
|||
ITEM: TIMESTEP
|
||||
0
|
||||
ITEM: NUMBER OF ATOMS
|
||||
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|
||||
ITEM: BOX BOUNDS
|
||||
-12.0786 13.624
|
||||
0 24.5406
|
||||
0 15.1826
|
||||
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|
||||
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|
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|
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|
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|
||||
315 4 2.94427 11.2877 0.910671
|
||||
320 3 1.65373 15.2624 1.07172
|
||||
323 3 2.01859 13.2832 2.13863
|
||||
363 2 -4.29251 11.7931 1.8569
|
||||
364 2 -3.43072 10.1106 0.827911
|
||||
371 4 -4.76283 14.0171 1.0595
|
||||
372 4 -3.86773 11.2877 0.910671
|
||||
379 3 -5.15827 15.2624 1.07172
|
||||
380 3 -4.79341 13.2832 2.13863
|
||||
36 2 -0.643256 15.5059 9.44822
|
||||
37 2 0.21854 13.8235 8.41923
|
||||
44 4 -1.11357 17.7299 8.65082
|
||||
47 4 -0.21847 15.0006 8.50199
|
||||
52 3 -1.50901 18.9753 8.66303
|
||||
53 3 -1.14415 16.996 9.72995
|
||||
95 2 -7.45526 15.5059 9.44822
|
||||
96 2 -6.59346 13.8235 8.41923
|
||||
101 4 -7.92557 17.7299 8.65082
|
||||
102 4 -7.03047 15.0006 8.50199
|
||||
107 3 -8.32101 18.9753 8.66303
|
||||
108 3 -7.95615 16.996 9.72995
|
||||
132 3 -4.79525 19.5828 7.85252
|
||||
191 3 2.01675 19.5828 7.85252
|
||||
46 2 -6.77034 21.0458 12.8547
|
||||
67 2 -6.23344 21.2543 10.808
|
||||
93 4 -7.53739 22.7528 14.3252
|
||||
94 4 -6.73379 21.6325 11.7966
|
||||
141 3 -7.10211 21.5151 14.3143
|
||||
195 2 -1.1867 14.9855 12.7566
|
||||
208 3 -0.854906 14.5162 11.297
|
||||
220 2 0.0416637 21.0458 12.8547
|
||||
221 2 0.578564 21.2543 10.808
|
||||
228 4 -0.725386 22.7528 14.3252
|
||||
229 4 0.0782137 21.6325 11.7966
|
||||
239 3 -0.290106 21.5151 14.3143
|
||||
250 2 -7.9987 14.9855 12.7566
|
||||
264 3 -7.66691 14.5162 11.297
|
||||
269 1 -4.71134 14.9632 13.0843
|
||||
270 1 -4.24037 14.3715 11.8287
|
||||
271 1 -4.17134 15.186 10.6219
|
||||
272 1 -4.63051 16.5728 10.6313
|
||||
275 1 -5.17463 17.1502 11.8724
|
||||
276 1 -5.18506 16.3471 13.1022
|
||||
281 2 -4.15105 16.8125 8.57178
|
||||
282 2 -5.01284 18.4949 9.60077
|
||||
283 2 -6.09268 18.0093 14.1791
|
||||
284 2 -5.75839 16.1359 15.1822
|
||||
289 4 -3.68073 14.5885 9.36918
|
||||
290 4 -4.57583 17.3178 9.51801
|
||||
291 4 -5.70478 18.4949 11.8724
|
||||
292 4 -5.64768 16.8769 14.2472
|
||||
295 3 -3.2853 13.3432 9.35697
|
||||
296 3 -3.65016 15.3224 8.29004
|
||||
297 3 -5.69529 19.227 10.7704
|
||||
298 3 -6.18701 19.0091 12.983
|
||||
299 1 -3.2457 21.0681 12.527
|
||||
300 1 -3.71667 21.6598 13.7827
|
||||
301 1 -3.7857 20.8453 14.9894
|
||||
302 1 -3.32652 19.4585 14.98
|
||||
303 1 -2.7824 18.8811 13.7389
|
||||
304 1 -2.77198 19.6842 12.5091
|
||||
306 2 -4.60017 23.3344 14.8034
|
||||
310 2 -1.86436 18.022 11.4322
|
||||
311 2 -2.19863 19.8954 10.4291
|
||||
312 4 -3.29622 21.836 11.2861
|
||||
313 4 -4.09983 22.9562 13.8147
|
||||
316 4 -2.25225 17.5364 13.739
|
||||
317 4 -2.30935 19.1544 11.3641
|
||||
318 3 -2.87562 21.2931 10.1675
|
||||
324 3 -2.26174 16.8043 14.8409
|
||||
325 3 -1.77003 17.0222 12.6283
|
||||
326 1 2.10066 14.9632 13.0843
|
||||
329 1 2.57163 14.3715 11.8287
|
||||
330 1 2.64066 15.186 10.6219
|
||||
331 1 2.18149 16.5728 10.6313
|
||||
332 1 1.63737 17.1502 11.8724
|
||||
335 1 1.62694 16.3471 13.1022
|
||||
338 2 2.66095 16.8125 8.57178
|
||||
339 2 1.79916 18.4949 9.60077
|
||||
340 2 0.719314 18.0093 14.1791
|
||||
341 2 1.05361 16.1359 15.1822
|
||||
344 4 3.13127 14.5885 9.36918
|
||||
345 4 2.23617 17.3178 9.51801
|
||||
346 4 1.10722 18.4949 11.8724
|
||||
347 4 1.16432 16.8769 14.2472
|
||||
350 3 3.5267 13.3432 9.35697
|
||||
351 3 3.16184 15.3224 8.29004
|
||||
352 3 1.11671 19.227 10.7704
|
||||
353 3 0.624994 19.0091 12.983
|
||||
354 1 -10.0577 21.0681 12.527
|
||||
356 1 -10.5287 21.6598 13.7827
|
||||
357 1 -10.5977 20.8453 14.9894
|
||||
358 1 -10.1385 19.4585 14.98
|
||||
359 1 -9.5944 18.8811 13.7389
|
||||
360 1 -9.58398 19.6842 12.5091
|
||||
362 2 -11.4122 23.3344 14.8034
|
||||
365 2 -8.67636 18.022 11.4322
|
||||
366 2 -9.01063 19.8954 10.4291
|
||||
367 4 -10.1082 21.836 11.2861
|
||||
368 4 -10.9118 22.9562 13.8147
|
||||
373 4 -9.06425 17.5364 13.739
|
||||
374 4 -9.12135 19.1544 11.3641
|
||||
377 3 -9.68762 21.2931 10.1675
|
||||
383 3 -9.07374 16.8043 14.8409
|
||||
384 3 -8.58203 17.0222 12.6283
|
||||
ITEM: TIMESTEP
|
||||
25
|
||||
ITEM: NUMBER OF ATOMS
|
||||
384
|
||||
ITEM: BOX BOUNDS
|
||||
-12.0786 13.624
|
||||
0 24.5406
|
||||
0 15.1826
|
||||
ITEM: ATOMS
|
||||
7 2 -0.736195 8.77832 5.29684
|
||||
8 2 -0.190919 8.99287 3.17605
|
||||
13 4 -1.49785 10.4746 6.74655
|
||||
14 4 -0.692656 9.35602 4.20509
|
||||
21 3 -1.06488 9.25084 6.72231
|
||||
32 2 4.85777 2.71233 5.13185
|
||||
51 3 5.18648 2.23981 3.70638
|
||||
62 2 6.0758 8.77832 5.29684
|
||||
63 2 6.62108 8.99287 3.17605
|
||||
69 4 5.31415 10.4746 6.74655
|
||||
70 4 6.11934 9.35602 4.20509
|
||||
76 3 5.74712 9.25084 6.72231
|
||||
91 2 -1.95423 2.71233 5.13185
|
||||
106 3 -1.62552 2.23981 3.70638
|
||||
227 2 10.2696 0.120702 0.0137087
|
||||
112 1 1.80159 2.09155 4.23712
|
||||
113 1 1.87248 2.91095 3.02055
|
||||
114 1 1.4094 4.30795 3.03197
|
||||
116 1 0.860846 4.89034 4.28111
|
||||
117 1 0.851031 4.08058 5.51937
|
||||
120 2 1.90516 4.50173 0.962498
|
||||
121 2 1.02131 6.23943 2.01549
|
||||
122 2 -0.0581547 5.76197 6.57081
|
||||
348 3 8.05782 7.31058 0.255275
|
||||
126 4 2.36349 2.31238 1.7655
|
||||
127 4 1.46404 5.05077 1.92095
|
||||
128 4 0.328952 6.23892 4.28118
|
||||
131 4 0.389167 4.60919 6.66168
|
||||
134 3 2.75185 1.07894 1.76683
|
||||
137 3 2.38854 3.04961 0.704654
|
||||
138 3 0.343596 6.95351 3.18484
|
||||
139 3 -0.145357 6.73609 5.38672
|
||||
140 1 2.79372 8.80429 4.926
|
||||
143 1 2.31999 9.39909 6.19156
|
||||
144 1 2.2491 8.5797 7.40813
|
||||
145 1 2.71219 7.18271 7.39671
|
||||
146 1 3.26074 6.60031 6.14757
|
||||
147 1 3.27055 7.41007 4.90931
|
||||
149 2 1.43593 11.0552 7.25263
|
||||
152 2 4.17973 5.72869 3.85787
|
||||
153 2 3.82675 7.65709 2.82365
|
||||
154 4 2.74286 9.57355 3.68212
|
||||
155 4 1.93766 10.6921 6.22359
|
||||
158 4 3.79264 5.25173 6.1475
|
||||
159 4 3.73242 6.88146 3.767
|
||||
160 3 3.16194 9.02467 2.58209
|
||||
165 3 3.77799 4.53714 7.24385
|
||||
166 3 4.26694 4.75456 5.04195
|
||||
88 2 3.45758 0.120702 0.0137087
|
||||
168 1 8.61359 2.09155 4.23712
|
||||
169 1 8.68448 2.91095 3.02055
|
||||
170 1 8.2214 4.30795 3.03197
|
||||
171 1 7.67285 4.89034 4.28111
|
||||
172 1 7.66303 4.08058 5.51937
|
||||
175 2 8.71716 4.50173 0.962497
|
||||
176 2 7.83331 6.23943 2.01549
|
||||
179 2 6.75385 5.76197 6.57081
|
||||
293 3 1.24582 7.31058 0.255275
|
||||
185 4 9.1755 2.31238 1.7655
|
||||
186 4 8.27604 5.05077 1.92095
|
||||
187 4 7.14095 6.23892 4.28118
|
||||
188 4 7.20117 4.60919 6.66168
|
||||
211 3 9.56385 1.07893 1.76683
|
||||
225 3 9.20054 3.04961 0.704646
|
||||
226 3 7.1556 6.95351 3.18484
|
||||
231 3 6.66664 6.73609 5.38672
|
||||
232 1 -4.01828 8.80429 4.926
|
||||
237 1 -4.49201 9.39909 6.19156
|
||||
238 1 -4.5629 8.5797 7.40813
|
||||
259 1 -4.09981 7.18271 7.39671
|
||||
273 1 -3.55126 6.60031 6.14757
|
||||
274 1 -3.54145 7.41007 4.90931
|
||||
280 2 -5.37607 11.0552 7.25263
|
||||
307 2 -2.63227 5.72869 3.85787
|
||||
321 2 -2.98525 7.65709 2.82365
|
||||
322 4 -4.06914 9.57355 3.68212
|
||||
327 4 -4.87434 10.6921 6.22359
|
||||
334 4 -3.01936 5.25173 6.1475
|
||||
355 4 -3.07958 6.88146 3.767
|
||||
369 3 -3.65006 9.02467 2.58209
|
||||
381 3 -3.03401 4.53714 7.24385
|
||||
382 3 -2.54506 4.75456 5.04195
|
||||
197 2 5.37916 3.27605 1.87486
|
||||
198 2 6.26302 1.53835 0.821868
|
||||
203 4 4.92083 5.4654 1.07186
|
||||
204 4 5.82029 2.72701 0.91641
|
||||
209 3 4.53247 6.69885 1.07053
|
||||
210 3 4.89577 4.72817 2.13271
|
||||
252 2 -1.43284 3.27604 1.87486
|
||||
253 2 -0.548982 1.53835 0.821868
|
||||
258 4 -1.89117 5.4654 1.07186
|
||||
260 4 -0.991711 2.72701 0.91641
|
||||
265 3 -2.27953 6.69885 1.07053
|
||||
266 3 -1.91623 4.72816 2.13271
|
||||
1 1 -1.54872 11.2438 5.50269
|
||||
56 1 5.26328 11.2438 5.50269
|
||||
20 3 -1.91692 11.0234 7.84659
|
||||
75 3 4.89508 11.0234 7.84659
|
||||
150 2 2.21643 6.98892 9.46618
|
||||
151 2 3.10028 5.25121 8.41319
|
||||
156 4 1.75809 9.17826 8.66318
|
||||
157 4 2.65755 6.43988 8.50773
|
||||
162 3 1.36973 10.4117 8.66185
|
||||
164 3 1.73303 8.44104 9.72402
|
||||
285 2 -4.59557 6.98892 9.46618
|
||||
286 2 -3.71172 5.25121 8.41319
|
||||
328 4 -5.05391 9.17826 8.66318
|
||||
333 4 -4.15445 6.43988 8.50773
|
||||
375 3 -5.44227 10.4117 8.66185
|
||||
376 3 -5.07897 8.44104 9.72402
|
||||
180 2 7.10685 3.83356 7.60503
|
||||
33 1 -1.36114 5.80442 11.8285
|
||||
34 1 -1.29025 6.62381 10.6119
|
||||
39 1 -1.75333 8.02082 10.6233
|
||||
40 1 -2.30187 8.60321 11.8724
|
||||
45 1 -2.3117 7.79343 13.1107
|
||||
81 2 -1.25757 8.21459 8.55382
|
||||
82 2 -2.14141 9.9523 9.60681
|
||||
87 2 -3.22087 9.47483 14.1621
|
||||
378 3 -4.78826 5.95268 11.2977
|
||||
115 4 -0.799231 6.02525 9.35682
|
||||
129 4 -1.69869 8.76363 9.51227
|
||||
130 4 -2.83378 9.95178 11.8725
|
||||
135 4 -2.77356 8.32205 14.253
|
||||
142 3 -0.410876 4.7918 9.35815
|
||||
163 3 -0.774183 6.76247 8.29597
|
||||
177 3 -2.81913 10.6664 10.7762
|
||||
178 3 -3.30808 10.4489 12.978
|
||||
183 1 -0.369003 12.5172 12.5173
|
||||
184 1 -0.842727 13.112 13.7829
|
||||
189 1 -0.913624 12.2926 14.9995
|
||||
190 1 -0.450541 10.8956 14.988
|
||||
193 1 0.0980141 10.3132 13.7389
|
||||
194 1 0.107829 11.1229 12.5006
|
||||
196 2 -1.72681 14.7681 14.8439
|
||||
199 2 1.01701 9.44155 11.4492
|
||||
200 2 0.664023 11.3699 10.415
|
||||
201 4 -0.419862 13.2864 11.2734
|
||||
202 4 -1.22506 14.4049 13.8149
|
||||
205 4 0.629908 8.96459 13.7388
|
||||
206 4 0.569703 10.5943 11.3583
|
||||
207 3 -0.000792083 12.7375 10.1734
|
||||
212 3 0.615264 8.25 14.8352
|
||||
213 3 1.10421 8.46742 12.6333
|
||||
123 2 0.294847 3.83356 7.60503
|
||||
215 1 5.45086 5.80442 11.8285
|
||||
216 1 5.52175 6.62381 10.6119
|
||||
217 1 5.05867 8.02082 10.6233
|
||||
218 1 4.51013 8.60321 11.8724
|
||||
219 1 4.5003 7.79343 13.1107
|
||||
222 2 5.55443 8.21459 8.55382
|
||||
223 2 4.67059 9.9523 9.60681
|
||||
224 2 3.59113 9.47483 14.1621
|
||||
361 2 -5.11695 6.42519 12.7232
|
||||
230 4 6.01277 6.02525 9.35682
|
||||
233 4 5.11331 8.76363 9.51227
|
||||
234 4 3.97822 9.95178 11.8725
|
||||
235 4 4.03844 8.32205 14.253
|
||||
240 3 6.40112 4.7918 9.35815
|
||||
241 3 6.03782 6.76247 8.29597
|
||||
242 3 3.99287 10.6664 10.7762
|
||||
243 3 3.50392 10.4489 12.978
|
||||
244 1 -7.181 12.5172 12.5173
|
||||
245 1 -7.65473 13.112 13.7829
|
||||
246 1 -7.72562 12.2926 14.9995
|
||||
247 1 -7.26254 10.8956 14.988
|
||||
248 1 -6.71399 10.3132 13.7389
|
||||
249 1 -6.70417 11.1229 12.5006
|
||||
251 2 -8.53881 14.7681 14.8439
|
||||
254 2 -5.79499 9.44155 11.4492
|
||||
255 2 -6.14798 11.3699 10.415
|
||||
256 4 -7.23186 13.2864 11.2734
|
||||
257 4 -8.03706 14.4049 13.8149
|
||||
261 4 -6.18209 8.96459 13.7388
|
||||
262 4 -6.2423 10.5943 11.3583
|
||||
263 3 -6.81279 12.7375 10.1734
|
||||
267 3 -6.19674 8.25 14.8352
|
||||
268 3 -5.70779 8.46742 12.6333
|
||||
277 2 -3.89891 12.4912 12.8881
|
||||
278 2 -3.35365 12.7057 10.7674
|
||||
287 4 -4.66057 14.1874 14.3379
|
||||
288 4 -3.85538 13.0689 11.7964
|
||||
294 3 -4.2276 12.9637 14.3136
|
||||
305 2 1.69505 6.42519 12.7232
|
||||
319 3 2.02374 5.95268 11.2977
|
||||
336 2 2.91308 12.4912 12.8881
|
||||
337 2 3.45835 12.7057 10.7674
|
||||
342 4 2.15143 14.1874 14.3379
|
||||
343 4 2.95661 13.0689 11.7964
|
||||
349 3 2.5844 12.9637 14.3136
|
||||
269 1 -4.71144 14.9567 13.094
|
||||
326 1 2.10056 14.9567 13.094
|
||||
341 2 7.39301 8.67816 0.0137082
|
||||
2 1 -1.07499 10.649 4.23714
|
||||
3 1 -1.0041 11.4684 3.02055
|
||||
4 1 -1.46718 12.8654 3.03197
|
||||
5 1 -2.01572 13.4478 4.28111
|
||||
6 1 -2.02555 12.638 5.51937
|
||||
9 2 -0.971422 13.0592 0.962498
|
||||
10 2 -1.85526 14.7969 2.01549
|
||||
11 2 -2.93472 14.3194 6.57082
|
||||
380 3 -4.79281 13.2856 2.13271
|
||||
15 4 -0.513081 10.8698 1.7655
|
||||
16 4 -1.41254 13.6082 1.92095
|
||||
17 4 -2.54763 14.7964 4.28118
|
||||
18 4 -2.48741 13.1666 6.66168
|
||||
22 3 -0.124726 9.63639 1.76683
|
||||
23 3 -0.488033 11.6071 0.704645
|
||||
24 3 -2.53298 15.511 3.18483
|
||||
25 3 -3.02193 15.2935 5.38673
|
||||
26 1 -0.0828531 17.3617 4.92599
|
||||
27 1 -0.556576 17.9566 6.19154
|
||||
28 1 -0.627474 17.1372 7.40813
|
||||
29 1 -0.16439 15.7402 7.39671
|
||||
30 1 0.384164 15.1578 6.14757
|
||||
31 1 0.393979 15.9675 4.90931
|
||||
35 2 -1.44066 19.6127 7.25263
|
||||
38 2 1.30316 14.2861 3.85787
|
||||
41 2 0.950173 16.2145 2.82365
|
||||
42 4 -0.133712 18.131 3.68212
|
||||
43 4 -0.938911 19.2495 6.22359
|
||||
48 4 0.916058 13.8092 6.1475
|
||||
49 4 0.855853 15.4389 3.767
|
||||
50 3 0.285358 17.5821 2.58209
|
||||
54 3 0.901414 13.0946 7.24384
|
||||
55 3 1.39036 13.312 5.04196
|
||||
284 2 0.581007 8.67816 0.0137082
|
||||
57 1 5.73701 10.649 4.23714
|
||||
58 1 5.8079 11.4684 3.02055
|
||||
59 1 5.34482 12.8654 3.03197
|
||||
60 1 4.79628 13.4478 4.28111
|
||||
61 1 4.78645 12.638 5.51937
|
||||
64 2 5.84058 13.0592 0.962498
|
||||
65 2 4.95674 14.7969 2.01549
|
||||
66 2 3.87728 14.3194 6.57082
|
||||
379 3 -5.15611 15.2563 1.07054
|
||||
71 4 6.29892 10.8698 1.7655
|
||||
72 4 5.39946 13.6082 1.92095
|
||||
73 4 4.26437 14.7964 4.28118
|
||||
74 4 4.32459 13.1666 6.66168
|
||||
77 3 6.68727 9.63639 1.76683
|
||||
78 3 6.32397 11.6071 0.704645
|
||||
79 3 4.27902 15.511 3.18483
|
||||
80 3 3.79007 15.2935 5.38673
|
||||
83 1 -6.89485 17.3617 4.92599
|
||||
84 1 -7.36858 17.9566 6.19154
|
||||
85 1 -7.43947 17.1372 7.40813
|
||||
86 1 -6.97639 15.7402 7.39671
|
||||
89 1 -6.42784 15.1578 6.14757
|
||||
90 1 -6.41802 15.9675 4.90931
|
||||
92 2 -8.25266 19.6127 7.25263
|
||||
97 2 -5.50884 14.2861 3.85787
|
||||
98 2 -5.86183 16.2145 2.82365
|
||||
99 4 -6.94571 18.131 3.68213
|
||||
100 4 -7.75091 19.2495 6.22359
|
||||
103 4 -5.89594 13.8092 6.1475
|
||||
104 4 -5.95615 15.4389 3.767
|
||||
105 3 -6.52664 17.5821 2.58209
|
||||
109 3 -5.91059 13.0946 7.24384
|
||||
110 3 -5.42164 13.312 5.04195
|
||||
118 2 -3.61276 17.3358 5.29682
|
||||
119 2 -3.0675 17.5503 3.17605
|
||||
124 4 -4.37442 19.032 6.74656
|
||||
125 4 -3.56923 17.9135 4.20509
|
||||
133 3 -3.94145 17.8083 6.7223
|
||||
148 2 1.9812 11.2698 5.13184
|
||||
161 3 2.30989 10.7973 3.70637
|
||||
173 2 3.19924 17.3358 5.29682
|
||||
174 2 3.7445 17.5503 3.17605
|
||||
181 4 2.43758 19.032 6.74656
|
||||
182 4 3.24277 17.9135 4.20509
|
||||
192 3 2.87055 17.8083 6.7223
|
||||
279 2 -4.8308 11.2698 5.13184
|
||||
370 3 -4.50211 10.7973 3.70637
|
||||
136 3 -1.63076 15.868 0.255274
|
||||
236 3 5.18124 15.868 0.255274
|
||||
308 2 2.50259 11.8335 1.87486
|
||||
309 2 3.38644 10.0958 0.821874
|
||||
314 4 2.04425 14.0229 1.07186
|
||||
315 4 2.94371 11.2845 0.91641
|
||||
320 3 1.65589 15.2563 1.07054
|
||||
323 3 2.01919 13.2856 2.13271
|
||||
363 2 -4.30941 11.8335 1.87486
|
||||
364 2 -3.42556 10.0958 0.821874
|
||||
371 4 -4.76775 14.0229 1.07186
|
||||
372 4 -3.86829 11.2845 0.91641
|
||||
111 1 -4.42529 19.8013 5.50268
|
||||
167 1 2.38671 19.8013 5.50268
|
||||
36 2 -0.660154 15.5464 9.46618
|
||||
37 2 0.223702 13.8087 8.41319
|
||||
44 4 -1.11849 17.7357 8.66318
|
||||
47 4 -0.219027 14.9973 8.50773
|
||||
52 3 -1.50685 18.9692 8.66185
|
||||
53 3 -1.14354 16.9985 9.72403
|
||||
95 2 -7.47215 15.5464 9.46618
|
||||
96 2 -6.5883 13.8087 8.41319
|
||||
101 4 -7.93049 17.7357 8.66318
|
||||
102 4 -7.03103 14.9973 8.50773
|
||||
107 3 -8.31885 18.9692 8.66185
|
||||
108 3 -7.95554 16.9985 9.72403
|
||||
132 3 -4.79349 19.5809 7.84659
|
||||
191 3 2.01851 19.5809 7.84659
|
||||
46 2 -6.7755 21.0486 12.8882
|
||||
67 2 -6.23023 21.2632 10.7674
|
||||
93 4 -7.53715 22.7449 14.3379
|
||||
94 4 -6.73196 21.6263 11.7964
|
||||
141 3 -7.10418 21.5212 14.3136
|
||||
195 2 -1.18153 14.9827 12.7232
|
||||
208 3 -0.85283 14.5101 11.2977
|
||||
220 2 0.0364986 21.0486 12.8882
|
||||
221 2 0.581775 21.2632 10.7674
|
||||
228 4 -0.725154 22.7449 14.3379
|
||||
229 4 0.0800379 21.6263 11.7964
|
||||
239 3 -0.292183 21.5212 14.3136
|
||||
250 2 -7.99353 14.9827 12.7232
|
||||
264 3 -7.66483 14.5101 11.2977
|
||||
68 2 4.23027 12.391 7.60503
|
||||
270 1 -4.23772 14.3619 11.8284
|
||||
271 1 -4.16683 15.1813 10.6119
|
||||
272 1 -4.62991 16.5783 10.6233
|
||||
275 1 -5.17846 17.1607 11.8724
|
||||
276 1 -5.18828 16.3509 13.1107
|
||||
281 2 -4.13415 16.7721 8.55382
|
||||
282 2 -5.018 18.5098 9.60681
|
||||
283 2 -6.09745 18.0323 14.1621
|
||||
384 3 -8.58437 17.0249 12.6333
|
||||
289 4 -3.67581 14.5827 9.35682
|
||||
290 4 -4.57527 17.3211 9.51227
|
||||
291 4 -5.71035 18.5092 11.8725
|
||||
292 4 -5.65014 16.8795 14.253
|
||||
295 3 -3.28746 13.3493 9.35815
|
||||
296 3 -3.65076 15.3199 8.29597
|
||||
297 3 -5.69571 19.2238 10.7762
|
||||
298 3 -6.18466 19.0064 12.978
|
||||
299 1 -3.24559 21.0746 12.5173
|
||||
300 1 -3.71932 21.6694 13.7829
|
||||
301 1 -3.7902 20.85 14.9995
|
||||
302 1 -3.32712 19.453 14.988
|
||||
303 1 -2.77856 18.8706 13.7389
|
||||
304 1 -2.76876 19.6804 12.5006
|
||||
306 2 -4.60338 23.3255 14.844
|
||||
310 2 -1.85958 17.999 11.4492
|
||||
311 2 -2.21255 19.9274 10.415
|
||||
312 4 -3.29645 21.8439 11.2734
|
||||
313 4 -4.10165 22.9624 13.8149
|
||||
316 4 -2.24667 17.5221 13.7388
|
||||
317 4 -2.30688 19.1518 11.3583
|
||||
318 3 -2.87737 21.295 10.1734
|
||||
324 3 -2.26131 16.8075 14.8352
|
||||
325 3 -1.77237 17.0249 12.6333
|
||||
12 2 -2.58173 12.391 7.60503
|
||||
329 1 2.57428 14.3619 11.8284
|
||||
330 1 2.64517 15.1813 10.6119
|
||||
331 1 2.18209 16.5783 10.6233
|
||||
332 1 1.63354 17.1607 11.8724
|
||||
335 1 1.62372 16.3509 13.1107
|
||||
338 2 2.67785 16.7721 8.55382
|
||||
339 2 1.794 18.5098 9.60681
|
||||
340 2 0.714539 18.0323 14.1621
|
||||
383 3 -9.07331 16.8075 14.8352
|
||||
344 4 3.13619 14.5827 9.35682
|
||||
345 4 2.23673 17.3211 9.51227
|
||||
346 4 1.10165 18.5092 11.8725
|
||||
347 4 1.16186 16.8795 14.253
|
||||
350 3 3.52454 13.3493 9.35815
|
||||
351 3 3.16124 15.3199 8.29597
|
||||
352 3 1.11629 19.2238 10.7762
|
||||
353 3 0.627336 19.0064 12.978
|
||||
354 1 -10.0576 21.0746 12.5173
|
||||
356 1 -10.5313 21.6694 13.7829
|
||||
357 1 -10.6022 20.85 14.9995
|
||||
358 1 -10.1391 19.453 14.988
|
||||
359 1 -9.59056 18.8706 13.7389
|
||||
360 1 -9.58076 19.6804 12.5006
|
||||
362 2 -11.4154 23.3255 14.844
|
||||
365 2 -8.67158 17.999 11.4492
|
||||
366 2 -9.02455 19.9274 10.415
|
||||
367 4 -10.1084 21.8439 11.2734
|
||||
368 4 -10.9137 22.9624 13.8149
|
||||
373 4 -9.05867 17.5221 13.7388
|
||||
374 4 -9.11888 19.1518 11.3583
|
||||
377 3 -9.68937 21.295 10.1734
|
||||
19 1 -7.58802 23.5141 13.094
|
||||
214 1 -0.776023 23.5141 13.094
|
||||
|
|
@ -0,0 +1,210 @@
|
|||
Reactive MD-force field
|
||||
39 ! Number of general parameters
|
||||
50.0000 !Overcoordination parameter
|
||||
9.5469 !Overcoordination parameter
|
||||
127.8302 !Valency angle conjugation parameter
|
||||
3.0000 !Triple bond stabilisation parameter
|
||||
6.5000 !Triple bond stabilisation parameter
|
||||
0.0000 !C2-correction
|
||||
1.0496 !Undercoordination parameter
|
||||
9.0000 !Triple bond stabilisation parameter
|
||||
11.5054 !Undercoordination parameter
|
||||
13.4059 !Undercoordination parameter
|
||||
0.0000 !Triple bond stabilization energy
|
||||
0.0000 !Lower Taper-radius
|
||||
10.0000 !Upper Taper-radius
|
||||
2.8793 !Not used
|
||||
33.8667 !Valency undercoordination
|
||||
7.0994 !Valency angle/lone pair parameter
|
||||
1.0563 !Valency angle
|
||||
2.0384 !Valency angle parameter
|
||||
6.1431 !Not used
|
||||
6.9290 !Double bond/angle parameter
|
||||
0.3989 !Double bond/angle parameter: overcoord
|
||||
3.9954 !Double bond/angle parameter: overcoord
|
||||
-2.4837 !Not used
|
||||
5.7796 !Torsion/BO parameter
|
||||
10.0000 !Torsion overcoordination
|
||||
1.9487 !Torsion overcoordination
|
||||
-1.2327 !Conjugation 0 (not used)
|
||||
2.1645 !Conjugation
|
||||
1.5591 !vdWaals shielding
|
||||
0.1000 !Cutoff for bond order (*100)
|
||||
2.0038 !Valency angle conjugation parameter
|
||||
0.6121 !Overcoordination parameter
|
||||
1.2172 !Overcoordination parameter
|
||||
1.8512 !Valency/lone pair parameter
|
||||
0.5000 !Not used
|
||||
20.0000 !Not used
|
||||
5.0000 !Molecular energy (not used)
|
||||
0.0000 !Molecular energy (not used)
|
||||
3.6942 !Valency angle conjugation parameter
|
||||
6 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
|
||||
alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
|
||||
cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
|
||||
ov/un;val1;n.u.;val3,vval4
|
||||
C 1.3763 4.0000 12.0000 1.8857 0.1818 0.8712 1.2596 4.0000
|
||||
9.5928 2.0784 4.0000 22.6732 79.5548 5.7254 6.9235 0.0000
|
||||
1.2065 0.0000 -0.8579 4.9417 28.3475 11.9957 0.8563 0.0000
|
||||
-2.8846 4.1590 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000
|
||||
H 0.6646 1.0000 1.0080 1.6030 0.0600 0.7625 -0.1000 1.0000
|
||||
9.3951 4.4187 1.0000 0.0000 121.1250 3.8196 9.8832 1.0000
|
||||
-0.1000 0.0000 -0.1339 3.5803 2.8733 1.0000 1.0698 0.0000
|
||||
-13.0615 3.0626 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
|
||||
O 1.2699 2.0000 15.9990 1.9741 0.0880 1.0804 1.0624 6.0000
|
||||
10.2186 7.7719 4.0000 27.3264 116.0768 8.5000 7.8386 2.0000
|
||||
0.9446 8.6170 -1.2371 17.0845 3.7082 0.5350 0.9745 0.0000
|
||||
-3.1456 2.6656 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
|
||||
N 1.2226 3.0000 14.0000 1.9324 0.1376 0.8596 1.1839 5.0000
|
||||
10.0667 7.8431 4.0000 32.5000 100.0000 6.8418 6.3404 2.0000
|
||||
1.0497 14.5853 -1.1222 2.0637 3.2584 3.1136 0.9745 0.0000
|
||||
-4.2059 2.6491 1.0183 4.0000 2.8793 0.0000 0.0000 0.0000
|
||||
S 1.9405 2.0000 32.0600 2.0677 0.2099 1.0336 1.5479 6.0000
|
||||
9.9575 4.9055 4.0000 52.9998 112.1416 6.5000 8.2545 2.0000
|
||||
1.4601 9.7177 -2.3700 5.7487 23.2859 12.7147 0.9745 0.0000
|
||||
-11.0000 2.7466 1.0338 4.0000 2.8793 0.0000 0.0000 0.0000
|
||||
Si 2.0276 4.0000 28.0600 2.2042 0.1322 0.8218 1.5758 4.0000
|
||||
11.9413 2.0618 4.0000 11.8211 136.4845 1.8038 7.3852 0.0000
|
||||
-1.0000 0.0000 -2.3700 6.4918 8.5961 0.2368 0.8563 0.0000
|
||||
-3.8112 3.1873 1.0338 4.0000 2.5791 0.0000 0.0000 0.0000
|
||||
18 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
|
||||
pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
|
||||
1 1 145.4070 103.0681 73.7841 0.2176 -0.7816 1.0000 28.4167 0.3217
|
||||
0.1111 -0.1940 8.6733 1.0000 -0.0994 5.9724 1.0000 0.0000
|
||||
1 2 167.1752 0.0000 0.0000 -0.4421 0.0000 1.0000 6.0000 0.5969
|
||||
17.4194 1.0000 0.0000 1.0000 -0.0099 8.5445 0.0000 0.0000
|
||||
2 2 188.1606 0.0000 0.0000 -0.3140 0.0000 1.0000 6.0000 0.6816
|
||||
8.6247 1.0000 0.0000 1.0000 -0.0183 5.7082 0.0000 0.0000
|
||||
1 3 171.0470 67.2480 130.3792 0.3600 -0.1696 1.0000 12.0338 0.3796
|
||||
0.3647 -0.2660 7.4396 1.0000 -0.1661 5.0637 0.0000 0.0000
|
||||
3 3 90.2465 160.9645 40.0000 0.9950 -0.2435 1.0000 28.1614 0.9704
|
||||
0.8145 -0.1850 7.5281 1.0000 -0.1283 6.2396 1.0000 0.0000
|
||||
1 4 134.9992 139.6314 78.5681 0.0420 -0.1370 1.0000 23.6247 0.2415
|
||||
0.1522 -0.3161 7.0000 1.0000 -0.1301 5.4980 1.0000 0.0000
|
||||
3 4 127.7074 177.1058 40.0000 0.4561 -0.1481 1.0000 31.4801 0.2000
|
||||
0.8968 -0.3555 7.0000 1.0000 -0.1219 7.0000 1.0000 0.0000
|
||||
4 4 151.9142 87.1928 151.4761 0.4280 -0.1001 1.0000 12.3631 0.6229
|
||||
0.1721 -0.1614 12.1345 1.0000 -0.0882 5.3056 1.0000 0.0000
|
||||
2 3 216.6018 0.0000 0.0000 -0.4201 0.0000 1.0000 6.0000 0.9143
|
||||
4.7737 1.0000 0.0000 1.0000 -0.0591 5.9451 0.0000 0.0000
|
||||
2 4 223.1853 0.0000 0.0000 -0.4661 0.0000 1.0000 6.0000 0.5178
|
||||
7.8731 1.0000 0.0000 1.0000 -0.0306 6.1506 0.0000 0.0000
|
||||
1 5 128.9942 74.5848 55.2528 0.1035 -0.5211 1.0000 18.9617 0.6000
|
||||
0.2949 -0.2398 8.1175 1.0000 -0.1029 5.6731 1.0000 0.0000
|
||||
2 5 151.5159 0.0000 0.0000 -0.4721 0.0000 1.0000 6.0000 0.6000
|
||||
9.4366 1.0000 0.0000 1.0000 -0.0290 7.0050 1.0000 0.0000
|
||||
3 5 0.0000 0.0000 0.0000 0.5563 -0.4038 1.0000 49.5611 0.6000
|
||||
0.4259 -0.4577 12.7569 1.0000 -0.1100 7.1145 1.0000 0.0000
|
||||
4 5 0.0000 0.0000 0.0000 0.4438 -0.2034 1.0000 40.3399 0.6000
|
||||
0.3296 -0.3153 9.1227 1.0000 -0.1805 5.6864 1.0000 0.0000
|
||||
5 5 96.1871 93.7006 68.6860 0.0955 -0.4781 1.0000 17.8574 0.6000
|
||||
0.2723 -0.2373 9.7875 1.0000 -0.0950 6.4757 1.0000 0.0000
|
||||
6 6 109.1904 70.8314 30.0000 0.2765 -0.3000 1.0000 16.0000 0.1583
|
||||
0.2804 -0.1994 8.1117 1.0000 -0.0675 8.2993 0.0000 0.0000
|
||||
2 6 137.1002 0.0000 0.0000 -0.1902 0.0000 1.0000 6.0000 0.4256
|
||||
17.7186 1.0000 0.0000 1.0000 -0.0377 6.4281 0.0000 0.0000
|
||||
3 6 191.1743 52.0733 43.3991 -0.2584 -0.3000 1.0000 36.0000 0.8764
|
||||
1.0248 -0.3658 4.2151 1.0000 -0.5004 4.2605 1.0000 0.0000
|
||||
8 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
|
||||
1 2 0.0455 1.7218 10.4236 1.0379 -1.0000 -1.0000
|
||||
2 3 0.0469 1.9185 10.3707 0.9406 -1.0000 -1.0000
|
||||
2 4 0.0999 1.8372 9.6539 0.9692 -1.0000 -1.0000
|
||||
1 3 0.1186 1.9820 9.5927 1.2936 1.1203 1.0805
|
||||
1 4 0.1486 1.8922 9.7989 1.3746 1.2091 1.1427
|
||||
3 4 0.1051 2.0060 10.0691 1.3307 1.1034 1.0060
|
||||
2 6 0.0470 1.6738 11.6877 1.1931 -1.0000 -1.0000
|
||||
3 6 0.1263 1.8163 10.6833 1.6266 1.2052 -1.0000
|
||||
62 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
|
||||
1 1 1 70.0265 13.6338 2.1884 0.0000 0.1676 26.3587 1.0400
|
||||
1 1 2 69.7786 10.3544 8.4326 0.0000 0.1153 0.0000 1.0400
|
||||
2 1 2 74.6020 11.8629 2.9294 0.0000 0.1367 0.0000 1.0400
|
||||
1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400
|
||||
1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400
|
||||
2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
|
||||
1 1 3 72.9588 16.7105 3.5244 0.0000 1.1127 0.0000 1.1880
|
||||
3 1 3 80.0708 45.0000 2.1487 0.0000 1.1127 -35.0000 1.1880
|
||||
1 1 4 61.5055 45.0000 1.2242 0.0000 1.1127 0.0000 1.1880
|
||||
3 1 4 71.9345 45.0000 1.5052 0.0000 1.1127 0.0000 1.1880
|
||||
4 1 4 51.3604 45.0000 0.6846 0.0000 1.1127 0.0000 1.1880
|
||||
2 1 3 66.6150 13.6403 3.8212 0.0000 0.0755 0.0000 1.0500
|
||||
2 1 4 68.9632 16.3575 3.1449 0.0000 0.0755 0.0000 1.0500
|
||||
1 2 4 0.0000 0.0019 6.3000 0.0000 0.0000 0.0000 1.0400
|
||||
1 3 1 79.1091 45.0000 0.7067 0.0000 0.6142 0.0000 1.0783
|
||||
1 3 3 83.7151 42.6867 0.9699 0.0000 0.6142 0.0000 1.0783
|
||||
1 3 4 79.5876 45.0000 1.1761 0.0000 0.6142 0.0000 1.0783
|
||||
3 3 3 80.0108 38.3716 1.1572 -38.4200 0.6142 0.0000 1.0783
|
||||
3 3 4 81.5614 19.8012 3.9968 0.0000 0.6142 0.0000 1.0783
|
||||
4 3 4 85.3564 36.5858 1.7504 0.0000 0.6142 0.0000 1.0783
|
||||
1 3 2 78.1533 44.7226 1.3136 0.0000 0.1218 0.0000 1.0500
|
||||
2 3 3 84.1057 9.6413 7.5000 0.0000 0.1218 0.0000 1.0500
|
||||
2 3 4 79.4629 44.0409 2.2959 0.0000 0.1218 0.0000 1.0500
|
||||
2 3 2 79.2954 26.3838 2.2044 0.0000 0.1218 0.0000 1.0500
|
||||
1 4 1 66.1477 22.9891 1.5923 0.0000 1.6777 0.0000 1.0500
|
||||
1 4 3 91.9273 38.0207 0.5387 0.0000 1.6777 0.0000 1.0500
|
||||
1 4 4 92.6933 9.9708 1.6094 0.0000 1.6777 0.0000 1.0500
|
||||
3 4 3 73.4749 42.7640 1.7325 -17.5007 1.6777 0.0000 1.0500
|
||||
3 4 4 73.9183 44.8857 1.1980 -0.9193 1.6777 0.0000 1.0500
|
||||
4 4 4 74.0572 15.4709 5.4220 0.0000 1.6777 0.0000 1.0500
|
||||
1 4 2 72.7016 33.4153 1.0224 0.0000 0.0222 0.0000 1.0500
|
||||
2 4 3 82.4368 44.1900 1.9273 0.0000 0.0222 0.0000 1.0500
|
||||
2 4 4 82.6883 39.9831 1.1916 0.0000 0.0222 0.0000 1.0500
|
||||
2 4 2 71.2183 14.4528 3.6870 0.0000 0.0222 0.0000 1.0500
|
||||
1 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
|
||||
1 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
|
||||
1 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
|
||||
3 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
|
||||
3 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
|
||||
4 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
|
||||
2 2 3 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
|
||||
2 2 4 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
|
||||
1 1 5 74.9397 25.0560 1.8787 0.1463 0.0559 0.0000 1.0400
|
||||
1 5 1 86.9521 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
|
||||
2 1 5 74.9397 25.0560 1.8787 0.0000 0.0000 0.0000 1.0400
|
||||
1 5 2 86.1791 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
|
||||
1 5 5 85.3644 36.9951 2.0903 0.1463 0.0559 0.0000 1.0400
|
||||
2 5 2 93.1959 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
|
||||
2 5 5 84.3331 36.9951 2.0903 0.0000 0.0000 0.0000 1.0400
|
||||
6 6 6 69.3456 21.7361 1.4283 0.0000 -0.2101 0.0000 1.3241
|
||||
2 6 6 75.6168 21.5317 1.0435 0.0000 2.5179 0.0000 1.0400
|
||||
2 6 2 78.3939 20.9772 0.8630 0.0000 2.8421 0.0000 1.0400
|
||||
3 6 6 70.3016 15.4081 1.3267 0.0000 2.1459 0.0000 1.0400
|
||||
2 6 3 73.8232 16.6592 3.7425 0.0000 0.8613 0.0000 1.0400
|
||||
3 6 3 90.0344 7.7656 1.7264 0.0000 0.7689 0.0000 1.0400
|
||||
6 3 6 22.1715 3.6615 0.3160 0.0000 4.1125 0.0000 1.0400
|
||||
2 3 6 83.7634 5.6693 2.7780 0.0000 1.6982 0.0000 1.0400
|
||||
3 3 6 73.4663 25.0761 0.9143 0.0000 2.2466 0.0000 1.0400
|
||||
2 2 6 0.0000 47.1300 6.0000 0.0000 1.6371 0.0000 1.0400
|
||||
6 2 6 0.0000 31.5209 6.0000 0.0000 1.6371 0.0000 1.0400
|
||||
3 2 6 0.0000 31.0427 4.5625 0.0000 1.6371 0.0000 1.0400
|
||||
2 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400
|
||||
20 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
|
||||
1 1 1 1 0.0000 23.2168 0.1811 -4.6220 -1.9387 0.0000 0.0000
|
||||
1 1 1 2 0.0000 45.7984 0.3590 -5.7106 -2.9459 0.0000 0.0000
|
||||
2 1 1 2 0.0000 44.6445 0.3486 -5.1725 -0.8717 0.0000 0.0000
|
||||
0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0 1 3 0 5.0520 16.7344 0.5590 -3.0181 -2.0000 0.0000 0.0000
|
||||
0 2 3 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
|
||||
0 3 3 0 0.0115 68.9706 0.8253 -28.4693 0.0000 0.0000 0.0000
|
||||
0 1 4 0 -4.0616 66.2036 0.3855 -4.4414 -2.0000 0.0000 0.0000
|
||||
0 2 4 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
|
||||
0 3 4 0 1.1130 14.8049 0.0231 -10.7175 -2.0000 0.0000 0.0000
|
||||
0 4 4 0 -0.0851 37.4200 0.0107 -3.5209 -2.0000 0.0000 0.0000
|
||||
0 1 1 0 0.0000 0.9305 0.0000 -24.2568 0.0000 0.0000 0.0000
|
||||
4 1 4 4 -3.6064 43.6430 0.0004 -11.5507 -2.0000 0.0000 0.0000
|
||||
0 1 5 0 3.3423 30.3435 0.0365 -2.7171 0.0000 0.0000 0.0000
|
||||
0 5 5 0 -0.0555 -42.7738 0.1515 -2.2056 0.0000 0.0000 0.0000
|
||||
0 2 5 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
||||
0 6 6 0 0.0000 0.0000 0.1200 -2.4426 0.0000 0.0000 0.0000
|
||||
0 2 6 0 0.0000 0.0000 0.1200 -2.4847 0.0000 0.0000 0.0000
|
||||
0 3 6 0 0.0000 0.0000 0.1200 -2.4703 0.0000 0.0000 0.0000
|
||||
9 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
|
||||
3 2 3 2.0431 -6.6813 3.5000 1.7295
|
||||
3 2 4 1.6740 -10.9581 3.5000 1.7295
|
||||
4 2 3 1.4889 -9.6465 3.5000 1.7295
|
||||
4 2 4 1.8324 -8.0074 3.5000 1.7295
|
||||
3 2 5 2.6644 -3.9547 3.5000 1.7295
|
||||
4 2 5 4.0476 -5.7038 3.5000 1.7295
|
||||
5 2 3 2.1126 -4.5790 3.5000 1.7295
|
||||
5 2 4 2.2066 -5.7038 3.5000 1.7295
|
||||
5 2 5 1.9461 -4.0000 3.5000 1.7295
|
||||
|
|
@ -0,0 +1,24 @@
|
|||
# REAX potential for RDX system
|
||||
# this run is equivalent to GRASP testreax
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.rdx
|
||||
|
||||
pair_style reax 10.0 1.0e-6
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
thermo 10
|
||||
thermo_modify format float %15.14g
|
||||
|
||||
timestep 1.0
|
||||
|
||||
dump 1 all atom 10 dump.reax.rdx
|
||||
|
||||
run 100
|
||||
|
|
@ -0,0 +1,25 @@
|
|||
# REAX potential for TATB system
|
||||
# this run is equivalent to GRASP testtatb
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.tatb
|
||||
|
||||
pair_style reax 10.0 1.0e-6
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify delay 0 every 5 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
thermo 1
|
||||
thermo_style custom step temp evdwl ecoul pe ke etotal press
|
||||
|
||||
timestep 0.0625
|
||||
|
||||
dump 1 all atom 25 dump.reax.tatb
|
||||
dump_modify 1 scale no
|
||||
|
||||
run 25
|
||||
|
|
@ -0,0 +1,60 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
# REAX potential for RDX system
|
||||
# this run is equivalent to GRASP testreax
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.rdx
|
||||
orthogonal box = (35 35 35) to (48 48 48)
|
||||
1 by 1 by 1 processor grid
|
||||
21 atoms
|
||||
|
||||
pair_style reax 10.0 1.0e-6
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
thermo 10
|
||||
thermo_modify format float %15.14g
|
||||
|
||||
timestep 1.0
|
||||
|
||||
dump 1 all atom 10 dump.reax.rdx
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 1.9804 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0 -2047.6192801334 0 -2047.6192801334 1411.6115263466
|
||||
10 3.6258171813679 -2047.9367433642 0 -2047.7205859183 -299.36769970561
|
||||
20 3.4854376925069 -2048.0660279873 0 -2047.8582394332 475.16845315344
|
||||
30 2.5137625579087 -2047.6831945786 0 -2047.5333336047 -338.78447400608
|
||||
40 3.028268506362 -2047.8909509029 0 -2047.7104170389 30.336593968351
|
||||
50 1.9909740924203 -2047.6767143308 0 -2047.5580200191 -711.00589942496
|
||||
60 3.0218387059402 -2047.8022916718 0 -2047.6221411281 885.14836573571
|
||||
70 3.7978262058847 -2048.0109710832 0 -2047.7845591128 -398.03834475587
|
||||
80 3.7467426883643 -2047.9462376339 0 -2047.7228710687 225.47962761808
|
||||
90 2.6678278539028 -2047.7300185675 0 -2047.5709728059 -443.01207186006
|
||||
100 2.7677479999004 -2047.863150798 0 -2047.698148177 -203.18419576651
|
||||
Loop time of 0.624502 on 1 procs for 100 steps with 21 atoms
|
||||
|
||||
Pair time (%) = 0.621737 (99.5573)
|
||||
Neigh time (%) = 0.00102305 (0.163819)
|
||||
Comm time (%) = 0.000733376 (0.117434)
|
||||
Outpt time (%) = 0.000679255 (0.108767)
|
||||
Other time (%) = 0.000328779 (0.0526466)
|
||||
|
||||
Nlocal: 21 ave 21 max 21 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 546 ave 546 max 546 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 1110 ave 1110 max 1110 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 1110
|
||||
Ave neighs/atom = 52.8571
|
||||
Neighbor list builds = 10
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,60 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
# REAX potential for RDX system
|
||||
# this run is equivalent to GRASP testreax
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.rdx
|
||||
orthogonal box = (35 35 35) to (48 48 48)
|
||||
1 by 2 by 2 processor grid
|
||||
21 atoms
|
||||
|
||||
pair_style reax 10.0 1.0e-6
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
thermo 10
|
||||
thermo_modify format float %15.14g
|
||||
|
||||
timestep 1.0
|
||||
|
||||
dump 1 all atom 10 dump.reax.rdx
|
||||
|
||||
run 100
|
||||
Memory usage per processor = 2.12595 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 0 -2047.619198364 0 -2047.619198364 1411.6115014455
|
||||
10 3.6258172064233 -2047.9367430834 0 -2047.720585636 -299.36773853231
|
||||
20 3.4854376755222 -2048.0660277267 0 -2047.8582391737 475.16836372124
|
||||
30 2.5137625613646 -2047.6831945262 0 -2047.5333335521 -338.78451555999
|
||||
40 3.0282685107275 -2047.8909508952 0 -2047.7104170309 30.336594625277
|
||||
50 1.9909741168896 -2047.6767142995 0 -2047.5580199864 -711.00591844289
|
||||
60 3.0218388134802 -2047.802290215 0 -2047.6221396649 885.14839263854
|
||||
70 3.7978262741497 -2048.0109705523 0 -2047.7845585778 -398.03839906035
|
||||
80 3.7467427256751 -2047.9462376146 0 -2047.7228710472 225.47957554937
|
||||
90 2.6678279363425 -2047.7300185521 0 -2047.5709727857 -443.01208904133
|
||||
100 2.7677479912881 -2047.8631507982 0 -2047.6981481776 -203.18423218689
|
||||
Loop time of 0.975732 on 4 procs for 100 steps with 21 atoms
|
||||
|
||||
Pair time (%) = 0.751038 (76.9718)
|
||||
Neigh time (%) = 0.000374079 (0.0383383)
|
||||
Comm time (%) = 0.217836 (22.3254)
|
||||
Outpt time (%) = 0.00597531 (0.612392)
|
||||
Other time (%) = 0.000507712 (0.052034)
|
||||
|
||||
Nlocal: 5.25 ave 14 max 0 min
|
||||
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||
Nghost: 355.5 ave 433 max 282 min
|
||||
Histogram: 1 0 0 0 2 0 0 0 0 1
|
||||
Neighs: 305 ave 784 max 0 min
|
||||
Histogram: 1 0 1 1 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 1220
|
||||
Ave neighs/atom = 58.0952
|
||||
Neighbor list builds = 10
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,76 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
# REAX potential for TATB system
|
||||
# this run is equivalent to GRASP testtatb
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.tatb
|
||||
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
|
||||
1 by 1 by 1 processor grid
|
||||
384 atoms
|
||||
|
||||
pair_style reax 10.0 1.0e-6
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify delay 0 every 5 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
thermo 1
|
||||
thermo_style custom step temp evdwl ecoul pe ke etotal press
|
||||
|
||||
timestep 0.0625
|
||||
|
||||
dump 1 all atom 25 dump.reax.tatb
|
||||
dump_modify 1 scale no
|
||||
|
||||
run 25
|
||||
Memory usage per processor = 6.47708 Mbytes
|
||||
Step Temp E_vdwl E_coul PotEng KinEng TotEng Press
|
||||
0 0 -42896.832 -2080.6298 -44977.462 0 -44977.462 350844.92
|
||||
1 1.5362501 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29
|
||||
2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02
|
||||
3 13.798172 -42912.254 -2080.9718 -44993.226 15.752687 -44977.473 356972.83
|
||||
4 24.486472 -42924.199 -2081.2329 -45005.432 27.954986 -44977.477 361762.22
|
||||
5 38.17262 -42939.494 -2081.5712 -45021.065 43.579781 -44977.485 367944.3
|
||||
6 54.814793 -42958.09 -2081.9848 -45040.075 62.579322 -44977.496 375525.26
|
||||
7 74.361855 -42980.094 -2082.4701 -45062.564 84.89523 -44977.669 384488.13
|
||||
8 96.753115 -43005.107 -2083.0273 -45088.135 110.45822 -44977.676 394820.42
|
||||
9 121.91206 -43032.705 -2083.6635 -45116.368 139.18094 -44977.188 406680.23
|
||||
10 149.75446 -43063.797 -2084.3724 -45148.169 170.96721 -44977.202 419448.39
|
||||
11 180.18901 -43097.773 -2085.1575 -45182.93 205.71283 -44977.218 433126.49
|
||||
12 213.10176 -43134.679 -2086.0149 -45220.694 243.28768 -44977.407 447323.77
|
||||
13 248.35364 -43173.885 -2086.9468 -45260.832 283.533 -44977.299 461500.69
|
||||
14 285.77131 -43215.627 -2087.9521 -45303.579 326.25089 -44977.329 474776.65
|
||||
15 325.13312 -43259.523 -2089.0299 -45348.553 371.18831 -44977.365 485994.64
|
||||
16 366.14805 -43305.244 -2090.1788 -45395.422 418.01302 -44977.409 493592.79
|
||||
17 408.43184 -43352.353 -2091.3994 -45443.752 466.28631 -44977.466 495609.06
|
||||
18 451.48082 -43400.279 -2092.6891 -45492.968 515.43319 -44977.535 489764.64
|
||||
19 494.65084 -43448.29 -2094.0464 -45542.336 564.71825 -44977.618 473698.76
|
||||
20 537.15237 -43495.483 -2095.4689 -45590.952 613.24013 -44977.712 445393.41
|
||||
21 578.07545 -43540.818 -2096.9532 -45637.772 659.95998 -44977.812 403758.92
|
||||
22 616.45506 -43583.188 -2098.4958 -45681.684 703.77607 -44977.908 349235.78
|
||||
23 651.3754 -43621.54 -2100.0897 -45721.629 743.64289 -44977.987 284158.54
|
||||
24 682.06338 -43654.313 -2101.7345 -45756.048 778.67782 -44977.37 211816.13
|
||||
25 708.05182 -43682.322 -2103.422 -45785.744 808.34754 -44977.396 138937.27
|
||||
Loop time of 8.67501 on 1 procs for 25 steps with 384 atoms
|
||||
|
||||
Pair time (%) = 8.59189 (99.0418)
|
||||
Neigh time (%) = 0.0744822 (0.858583)
|
||||
Comm time (%) = 0.00496221 (0.0572011)
|
||||
Outpt time (%) = 0.0024147 (0.0278352)
|
||||
Other time (%) = 0.00126433 (0.0145744)
|
||||
|
||||
Nlocal: 384 ave 384 max 384 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 7559 ave 7559 max 7559 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 286819 ave 286819 max 286819 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 286819
|
||||
Ave neighs/atom = 746.924
|
||||
Neighbor list builds = 5
|
||||
Dangerous builds = 0
|
||||
|
|
@ -0,0 +1,76 @@
|
|||
LAMMPS (9 Jan 2009)
|
||||
# REAX potential for TATB system
|
||||
# this run is equivalent to GRASP testtatb
|
||||
|
||||
units real
|
||||
|
||||
atom_style charge
|
||||
read_data data.tatb
|
||||
triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573)
|
||||
1 by 2 by 2 processor grid
|
||||
384 atoms
|
||||
|
||||
pair_style reax 10.0 1.0e-6
|
||||
pair_coeff * * ffield.reax 1 2 3 4
|
||||
|
||||
neighbor 2.5 bin
|
||||
neigh_modify delay 0 every 5 check no
|
||||
|
||||
fix 1 all nve
|
||||
|
||||
thermo 1
|
||||
thermo_style custom step temp evdwl ecoul pe ke etotal press
|
||||
|
||||
timestep 0.0625
|
||||
|
||||
dump 1 all atom 25 dump.reax.tatb
|
||||
dump_modify 1 scale no
|
||||
|
||||
run 25
|
||||
Memory usage per processor = 3.08409 Mbytes
|
||||
Step Temp E_vdwl E_coul PotEng KinEng TotEng Press
|
||||
0 0 -42896.832 -2080.6306 -44977.462 0 -44977.462 350844.92
|
||||
1 1.5362501 -42898.549 -2080.6611 -44979.21 1.7538604 -44977.456 351524.29
|
||||
2 6.1403173 -42903.695 -2080.736 -44984.431 7.0100948 -44977.421 353564.02
|
||||
3 13.798172 -42912.254 -2080.9729 -44993.227 15.752687 -44977.474 356972.84
|
||||
4 24.486472 -42924.199 -2081.2309 -45005.43 27.954986 -44977.475 361762.21
|
||||
5 38.17262 -42939.494 -2081.5707 -45021.065 43.579781 -44977.485 367944.29
|
||||
6 54.814793 -42958.09 -2081.9854 -45040.075 62.579322 -44977.496 375525.33
|
||||
7 74.361855 -42980.094 -2082.4699 -45062.564 84.89523 -44977.669 384488.09
|
||||
8 96.753115 -43005.107 -2083.0269 -45088.134 110.45822 -44977.676 394820.42
|
||||
9 121.91207 -43032.705 -2083.6626 -45116.368 139.18094 -44977.187 406680.22
|
||||
10 149.75446 -43063.797 -2084.3728 -45148.169 170.96721 -44977.202 419448.39
|
||||
11 180.18901 -43097.773 -2085.1572 -45182.93 205.71283 -44977.217 433126.49
|
||||
12 213.10176 -43134.679 -2086.0148 -45220.694 243.28768 -44977.406 447323.77
|
||||
13 248.35364 -43173.885 -2086.9469 -45260.832 283.533 -44977.299 461500.69
|
||||
14 285.77131 -43215.627 -2087.9531 -45303.58 326.25089 -44977.33 474776.65
|
||||
15 325.13312 -43259.523 -2089.0299 -45348.553 371.18831 -44977.365 485994.64
|
||||
16 366.14805 -43305.244 -2090.1788 -45395.422 418.01302 -44977.409 493592.79
|
||||
17 408.43184 -43352.353 -2091.3994 -45443.752 466.28631 -44977.466 495609.06
|
||||
18 451.48082 -43400.279 -2092.6894 -45492.968 515.43319 -44977.535 489764.64
|
||||
19 494.65084 -43448.29 -2094.046 -45542.335 564.71825 -44977.617 473698.77
|
||||
20 537.15237 -43495.483 -2095.4689 -45590.952 613.24013 -44977.712 445393.41
|
||||
21 578.07545 -43540.818 -2096.9535 -45637.772 659.95998 -44977.812 403758.91
|
||||
22 616.45506 -43583.188 -2098.4937 -45681.682 703.77607 -44977.906 349235.9
|
||||
23 651.3754 -43621.54 -2100.0898 -45721.63 743.64289 -44977.987 284158.53
|
||||
24 682.06338 -43654.313 -2101.7343 -45756.047 778.67782 -44977.37 211816.14
|
||||
25 708.05182 -43682.322 -2103.4222 -45785.744 808.34754 -44977.397 138937.26
|
||||
Loop time of 4.36095 on 4 procs for 25 steps with 384 atoms
|
||||
|
||||
Pair time (%) = 4.20042 (96.3188)
|
||||
Neigh time (%) = 0.0155269 (0.356043)
|
||||
Comm time (%) = 0.128759 (2.95254)
|
||||
Outpt time (%) = 0.0149072 (0.341834)
|
||||
Other time (%) = 0.00134313 (0.030799)
|
||||
|
||||
Nlocal: 96 ave 96 max 96 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 5118 ave 5118 max 5118 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 79731 ave 79731 max 79731 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 318924
|
||||
Ave neighs/atom = 830.531
|
||||
Neighbor list builds = 5
|
||||
Dangerous builds = 0
|
||||
Loading…
Reference in New Issue