Updated doc page with delta info and simplified example
This commit is contained in:
Sievers
@ -49,6 +49,24 @@ by two times *Delta*.
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.. note::
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.. note::
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It is important to choose a suitable value for delta, the magnitude of
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atom displacements that are used to generate finite difference
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approximations to the exact forces. For typical systems, a value in
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the range 1e-xxx to 1e-yyy will probably work well. However, the
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best value will depend on a multitude of factors including the LAMMPS
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unit style, the stiffness of the interatomic potential,the
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thermodynamic state of the material being probed, and so on. The only
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way to be sure that you have made a good choice is to do a
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sensitivity study on a representative atomic configuration, sweeping
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over a wide range of values of delta. If delta is too small, the
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output forces will vary erratically due to truncation effects. If
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delta is increased beyond a certain point, the output forces will
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start to vary smoothly with delta, due to growing contributions from
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higher order derivatives. In between these two limits, the numerical
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force values should be largely independent of delta.
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.. note::
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The cost of each energy evaluation is essentially the cost of an MD
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The cost of each energy evaluation is essentially the cost of an MD
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timestep. This invoking this fix once has a cost of 2N timesteps,
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timestep. This invoking this fix once has a cost of 2N timesteps,
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where N is the total number of atoms in the system (assuming all atoms
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where N is the total number of atoms in the system (assuming all atoms
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@ -1,886 +0,0 @@
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LAMMPS description
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864 atoms
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0 bonds
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0 angles
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0 dihedrals
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0 impropers
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1 atom types
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0 bond types
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0 angle types
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0 dihedral types
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0 improper types
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0.0000000 32.146000 xlo xhi
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0.0000000 32.146000 ylo yhi
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0.0000000 32.146000 zlo zhi
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Atoms
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1 1 1 0.0000000 0.0000000 2.6790000 2.6790000
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2 2 1 0.0000000 0.0000000 2.6790000 8.0360000
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3 3 1 0.0000000 0.0000000 2.6790000 13.3940000
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4 4 1 0.0000000 0.0000000 2.6790000 18.7520000
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5 5 1 0.0000000 0.0000000 2.6790000 24.1090000
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6 6 1 0.0000000 0.0000000 2.6790000 29.4670000
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7 7 1 0.0000000 0.0000000 8.0360000 2.6790000
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8 8 1 0.0000000 0.0000000 8.0360000 8.0360000
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9 9 1 0.0000000 0.0000000 8.0360000 13.3940000
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10 10 1 0.0000000 0.0000000 8.0360000 18.7520000
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11 11 1 0.0000000 0.0000000 8.0360000 24.1090000
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12 12 1 0.0000000 0.0000000 8.0360000 29.4670000
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13 13 1 0.0000000 0.0000000 13.3940000 2.6790000
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14 14 1 0.0000000 0.0000000 13.3940000 8.0360000
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15 15 1 0.0000000 0.0000000 13.3940000 13.3940000
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16 16 1 0.0000000 0.0000000 13.3940000 18.7520000
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17 17 1 0.0000000 0.0000000 13.3940000 24.1090000
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18 18 1 0.0000000 0.0000000 13.3940000 29.4670000
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19 19 1 0.0000000 0.0000000 18.7520000 2.6790000
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20 20 1 0.0000000 0.0000000 18.7520000 8.0360000
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21 21 1 0.0000000 0.0000000 18.7520000 13.3940000
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22 22 1 0.0000000 0.0000000 18.7520000 18.7520000
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23 23 1 0.0000000 0.0000000 18.7520000 24.1090000
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24 24 1 0.0000000 0.0000000 18.7520000 29.4670000
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25 25 1 0.0000000 0.0000000 24.1090000 2.6790000
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26 26 1 0.0000000 0.0000000 24.1090000 8.0360000
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27 27 1 0.0000000 0.0000000 24.1090000 13.3940000
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28 28 1 0.0000000 0.0000000 24.1090000 18.7520000
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29 29 1 0.0000000 0.0000000 24.1090000 24.1090000
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30 30 1 0.0000000 0.0000000 24.1090000 29.4670000
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31 31 1 0.0000000 0.0000000 29.4670000 2.6790000
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32 32 1 0.0000000 0.0000000 29.4670000 8.0360000
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33 33 1 0.0000000 0.0000000 29.4670000 13.3940000
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34 34 1 0.0000000 0.0000000 29.4670000 18.7520000
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35 35 1 0.0000000 0.0000000 29.4670000 24.1090000
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36 36 1 0.0000000 0.0000000 29.4670000 29.4670000
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37 37 1 0.0000000 5.3580000 2.6790000 2.6790000
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38 38 1 0.0000000 5.3580000 2.6790000 8.0360000
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39 39 1 0.0000000 5.3580000 2.6790000 13.3940000
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40 40 1 0.0000000 5.3580000 2.6790000 18.7520000
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41 41 1 0.0000000 5.3580000 2.6790000 24.1090000
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42 42 1 0.0000000 5.3580000 2.6790000 29.4670000
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43 43 1 0.0000000 5.3580000 8.0360000 2.6790000
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44 44 1 0.0000000 5.3580000 8.0360000 8.0360000
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45 45 1 0.0000000 5.3580000 8.0360000 13.3940000
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46 46 1 0.0000000 5.3580000 8.0360000 18.7520000
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47 47 1 0.0000000 5.3580000 8.0360000 24.1090000
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48 48 1 0.0000000 5.3580000 8.0360000 29.4670000
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49 49 1 0.0000000 5.3580000 13.3940000 2.6790000
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50 50 1 0.0000000 5.3580000 13.3940000 8.0360000
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51 51 1 0.0000000 5.3580000 13.3940000 13.3940000
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52 52 1 0.0000000 5.3580000 13.3940000 18.7520000
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53 53 1 0.0000000 5.3580000 13.3940000 24.1090000
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54 54 1 0.0000000 5.3580000 13.3940000 29.4670000
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55 55 1 0.0000000 5.3580000 18.7520000 2.6790000
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56 56 1 0.0000000 5.3580000 18.7520000 8.0360000
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57 57 1 0.0000000 5.3580000 18.7520000 13.3940000
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58 58 1 0.0000000 5.3580000 18.7520000 18.7520000
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59 59 1 0.0000000 5.3580000 18.7520000 24.1090000
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60 60 1 0.0000000 5.3580000 18.7520000 29.4670000
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61 61 1 0.0000000 5.3580000 24.1090000 2.6790000
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62 62 1 0.0000000 5.3580000 24.1090000 8.0360000
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63 63 1 0.0000000 5.3580000 24.1090000 13.3940000
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64 64 1 0.0000000 5.3580000 24.1090000 18.7520000
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65 65 1 0.0000000 5.3580000 24.1090000 24.1090000
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66 66 1 0.0000000 5.3580000 24.1090000 29.4670000
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67 67 1 0.0000000 5.3580000 29.4670000 2.6790000
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68 68 1 0.0000000 5.3580000 29.4670000 8.0360000
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69 69 1 0.0000000 5.3580000 29.4670000 13.3940000
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70 70 1 0.0000000 5.3580000 29.4670000 18.7520000
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71 71 1 0.0000000 5.3580000 29.4670000 24.1090000
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72 72 1 0.0000000 5.3580000 29.4670000 29.4670000
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73 73 1 0.0000000 10.7150000 2.6790000 2.6790000
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74 74 1 0.0000000 10.7150000 2.6790000 8.0360000
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75 75 1 0.0000000 10.7150000 2.6790000 13.3940000
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76 76 1 0.0000000 10.7150000 2.6790000 18.7520000
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77 77 1 0.0000000 10.7150000 2.6790000 24.1090000
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78 78 1 0.0000000 10.7150000 2.6790000 29.4670000
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79 79 1 0.0000000 10.7150000 8.0360000 2.6790000
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80 80 1 0.0000000 10.7150000 8.0360000 8.0360000
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81 81 1 0.0000000 10.7150000 8.0360000 13.3940000
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82 82 1 0.0000000 10.7150000 8.0360000 18.7520000
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83 83 1 0.0000000 10.7150000 8.0360000 24.1090000
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84 84 1 0.0000000 10.7150000 8.0360000 29.4670000
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85 85 1 0.0000000 10.7150000 13.3940000 2.6790000
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86 86 1 0.0000000 10.7150000 13.3940000 8.0360000
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87 87 1 0.0000000 10.7150000 13.3940000 13.3940000
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88 88 1 0.0000000 10.7150000 13.3940000 18.7520000
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89 89 1 0.0000000 10.7150000 13.3940000 24.1090000
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90 90 1 0.0000000 10.7150000 13.3940000 29.4670000
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91 91 1 0.0000000 10.7150000 18.7520000 2.6790000
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92 92 1 0.0000000 10.7150000 18.7520000 8.0360000
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93 93 1 0.0000000 10.7150000 18.7520000 13.3940000
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94 94 1 0.0000000 10.7150000 18.7520000 18.7520000
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95 95 1 0.0000000 10.7150000 18.7520000 24.1090000
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96 96 1 0.0000000 10.7150000 18.7520000 29.4670000
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97 97 1 0.0000000 10.7150000 24.1090000 2.6790000
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98 98 1 0.0000000 10.7150000 24.1090000 8.0360000
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99 99 1 0.0000000 10.7150000 24.1090000 13.3940000
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100 100 1 0.0000000 10.7150000 24.1090000 18.7520000
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101 101 1 0.0000000 10.7150000 24.1090000 24.1090000
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102 102 1 0.0000000 10.7150000 24.1090000 29.4670000
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103 103 1 0.0000000 10.7150000 29.4670000 2.6790000
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104 104 1 0.0000000 10.7150000 29.4670000 8.0360000
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105 105 1 0.0000000 10.7150000 29.4670000 13.3940000
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106 106 1 0.0000000 10.7150000 29.4670000 18.7520000
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107 107 1 0.0000000 10.7150000 29.4670000 24.1090000
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108 108 1 0.0000000 10.7150000 29.4670000 29.4670000
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109 109 1 0.0000000 16.0730000 2.6790000 2.6790000
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110 110 1 0.0000000 16.0730000 2.6790000 8.0360000
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111 111 1 0.0000000 16.0730000 2.6790000 13.3940000
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112 112 1 0.0000000 16.0730000 2.6790000 18.7520000
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113 113 1 0.0000000 16.0730000 2.6790000 24.1090000
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114 114 1 0.0000000 16.0730000 2.6790000 29.4670000
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115 115 1 0.0000000 16.0730000 8.0360000 2.6790000
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116 116 1 0.0000000 16.0730000 8.0360000 8.0360000
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117 117 1 0.0000000 16.0730000 8.0360000 13.3940000
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118 118 1 0.0000000 16.0730000 8.0360000 18.7520000
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119 119 1 0.0000000 16.0730000 8.0360000 24.1090000
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120 120 1 0.0000000 16.0730000 8.0360000 29.4670000
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121 121 1 0.0000000 16.0730000 13.3940000 2.6790000
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122 122 1 0.0000000 16.0730000 13.3940000 8.0360000
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123 123 1 0.0000000 16.0730000 13.3940000 13.3940000
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124 124 1 0.0000000 16.0730000 13.3940000 18.7520000
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125 125 1 0.0000000 16.0730000 13.3940000 24.1090000
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126 126 1 0.0000000 16.0730000 13.3940000 29.4670000
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127 127 1 0.0000000 16.0730000 18.7520000 2.6790000
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128 128 1 0.0000000 16.0730000 18.7520000 8.0360000
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129 129 1 0.0000000 16.0730000 18.7520000 13.3940000
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130 130 1 0.0000000 16.0730000 18.7520000 18.7520000
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131 131 1 0.0000000 16.0730000 18.7520000 24.1090000
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132 132 1 0.0000000 16.0730000 18.7520000 29.4670000
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133 133 1 0.0000000 16.0730000 24.1090000 2.6790000
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134 134 1 0.0000000 16.0730000 24.1090000 8.0360000
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135 135 1 0.0000000 16.0730000 24.1090000 13.3940000
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136 136 1 0.0000000 16.0730000 24.1090000 18.7520000
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137 137 1 0.0000000 16.0730000 24.1090000 24.1090000
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138 138 1 0.0000000 16.0730000 24.1090000 29.4670000
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139 139 1 0.0000000 16.0730000 29.4670000 2.6790000
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140 140 1 0.0000000 16.0730000 29.4670000 8.0360000
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141 141 1 0.0000000 16.0730000 29.4670000 13.3940000
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142 142 1 0.0000000 16.0730000 29.4670000 18.7520000
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143 143 1 0.0000000 16.0730000 29.4670000 24.1090000
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144 144 1 0.0000000 16.0730000 29.4670000 29.4670000
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145 145 1 0.0000000 21.4310000 2.6790000 2.6790000
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146 146 1 0.0000000 21.4310000 2.6790000 8.0360000
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147 147 1 0.0000000 21.4310000 2.6790000 13.3940000
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148 148 1 0.0000000 21.4310000 2.6790000 18.7520000
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149 149 1 0.0000000 21.4310000 2.6790000 24.1090000
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150 150 1 0.0000000 21.4310000 2.6790000 29.4670000
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151 151 1 0.0000000 21.4310000 8.0360000 2.6790000
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152 152 1 0.0000000 21.4310000 8.0360000 8.0360000
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153 153 1 0.0000000 21.4310000 8.0360000 13.3940000
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154 154 1 0.0000000 21.4310000 8.0360000 18.7520000
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155 155 1 0.0000000 21.4310000 8.0360000 24.1090000
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156 156 1 0.0000000 21.4310000 8.0360000 29.4670000
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157 157 1 0.0000000 21.4310000 13.3940000 2.6790000
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158 158 1 0.0000000 21.4310000 13.3940000 8.0360000
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159 159 1 0.0000000 21.4310000 13.3940000 13.3940000
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160 160 1 0.0000000 21.4310000 13.3940000 18.7520000
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161 161 1 0.0000000 21.4310000 13.3940000 24.1090000
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162 162 1 0.0000000 21.4310000 13.3940000 29.4670000
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163 163 1 0.0000000 21.4310000 18.7520000 2.6790000
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164 164 1 0.0000000 21.4310000 18.7520000 8.0360000
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165 165 1 0.0000000 21.4310000 18.7520000 13.3940000
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166 166 1 0.0000000 21.4310000 18.7520000 18.7520000
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167 167 1 0.0000000 21.4310000 18.7520000 24.1090000
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168 168 1 0.0000000 21.4310000 18.7520000 29.4670000
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169 169 1 0.0000000 21.4310000 24.1090000 2.6790000
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170 170 1 0.0000000 21.4310000 24.1090000 8.0360000
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171 171 1 0.0000000 21.4310000 24.1090000 13.3940000
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172 172 1 0.0000000 21.4310000 24.1090000 18.7520000
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173 173 1 0.0000000 21.4310000 24.1090000 24.1090000
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174 174 1 0.0000000 21.4310000 24.1090000 29.4670000
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175 175 1 0.0000000 21.4310000 29.4670000 2.6790000
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176 176 1 0.0000000 21.4310000 29.4670000 8.0360000
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177 177 1 0.0000000 21.4310000 29.4670000 13.3940000
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178 178 1 0.0000000 21.4310000 29.4670000 18.7520000
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179 179 1 0.0000000 21.4310000 29.4670000 24.1090000
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180 180 1 0.0000000 21.4310000 29.4670000 29.4670000
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181 181 1 0.0000000 26.7880000 2.6790000 2.6790000
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182 182 1 0.0000000 26.7880000 2.6790000 8.0360000
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183 183 1 0.0000000 26.7880000 2.6790000 13.3940000
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184 184 1 0.0000000 26.7880000 2.6790000 18.7520000
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185 185 1 0.0000000 26.7880000 2.6790000 24.1090000
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186 186 1 0.0000000 26.7880000 2.6790000 29.4670000
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187 187 1 0.0000000 26.7880000 8.0360000 2.6790000
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188 188 1 0.0000000 26.7880000 8.0360000 8.0360000
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189 189 1 0.0000000 26.7880000 8.0360000 13.3940000
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190 190 1 0.0000000 26.7880000 8.0360000 18.7520000
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191 191 1 0.0000000 26.7880000 8.0360000 24.1090000
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192 192 1 0.0000000 26.7880000 8.0360000 29.4670000
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193 193 1 0.0000000 26.7880000 13.3940000 2.6790000
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194 194 1 0.0000000 26.7880000 13.3940000 8.0360000
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195 195 1 0.0000000 26.7880000 13.3940000 13.3940000
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196 196 1 0.0000000 26.7880000 13.3940000 18.7520000
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197 197 1 0.0000000 26.7880000 13.3940000 24.1090000
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198 198 1 0.0000000 26.7880000 13.3940000 29.4670000
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199 199 1 0.0000000 26.7880000 18.7520000 2.6790000
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200 200 1 0.0000000 26.7880000 18.7520000 8.0360000
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201 201 1 0.0000000 26.7880000 18.7520000 13.3940000
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202 202 1 0.0000000 26.7880000 18.7520000 18.7520000
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203 203 1 0.0000000 26.7880000 18.7520000 24.1090000
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204 204 1 0.0000000 26.7880000 18.7520000 29.4670000
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205 205 1 0.0000000 26.7880000 24.1090000 2.6790000
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206 206 1 0.0000000 26.7880000 24.1090000 8.0360000
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207 207 1 0.0000000 26.7880000 24.1090000 13.3940000
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208 208 1 0.0000000 26.7880000 24.1090000 18.7520000
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209 209 1 0.0000000 26.7880000 24.1090000 24.1090000
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210 210 1 0.0000000 26.7880000 24.1090000 29.4670000
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211 211 1 0.0000000 26.7880000 29.4670000 2.6790000
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212 212 1 0.0000000 26.7880000 29.4670000 8.0360000
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213 213 1 0.0000000 26.7880000 29.4670000 13.3940000
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214 214 1 0.0000000 26.7880000 29.4670000 18.7520000
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215 215 1 0.0000000 26.7880000 29.4670000 24.1090000
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216 216 1 0.0000000 26.7880000 29.4670000 29.4670000
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217 217 1 0.0000000 2.6790000 5.3580000 2.6790000
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218 218 1 0.0000000 2.6790000 5.3580000 8.0360000
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219 219 1 0.0000000 2.6790000 5.3580000 13.3940000
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220 220 1 0.0000000 2.6790000 5.3580000 18.7520000
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221 221 1 0.0000000 2.6790000 5.3580000 24.1090000
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222 222 1 0.0000000 2.6790000 5.3580000 29.4670000
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223 223 1 0.0000000 2.6790000 10.7150000 2.6790000
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224 224 1 0.0000000 2.6790000 10.7150000 8.0360000
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225 225 1 0.0000000 2.6790000 10.7150000 13.3940000
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226 226 1 0.0000000 2.6790000 10.7150000 18.7520000
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227 227 1 0.0000000 2.6790000 10.7150000 24.1090000
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228 228 1 0.0000000 2.6790000 10.7150000 29.4670000
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229 229 1 0.0000000 2.6790000 16.0730000 2.6790000
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230 230 1 0.0000000 2.6790000 16.0730000 8.0360000
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231 231 1 0.0000000 2.6790000 16.0730000 13.3940000
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||||||
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|
||||||
752 752 1 0.0000000 10.7150000 32.1460000 10.7150000
|
|
||||||
753 753 1 0.0000000 10.7150000 32.1460000 16.0730000
|
|
||||||
754 754 1 0.0000000 10.7150000 32.1460000 21.4310000
|
|
||||||
755 755 1 0.0000000 10.7150000 32.1460000 26.7880000
|
|
||||||
756 756 1 0.0000000 10.7150000 32.1460000 32.1460000
|
|
||||||
757 757 1 0.0000000 16.0730000 5.3580000 5.3580000
|
|
||||||
758 758 1 0.0000000 16.0730000 5.3580000 10.7150000
|
|
||||||
759 759 1 0.0000000 16.0730000 5.3580000 16.0730000
|
|
||||||
760 760 1 0.0000000 16.0730000 5.3580000 21.4310000
|
|
||||||
761 761 1 0.0000000 16.0730000 5.3580000 26.7880000
|
|
||||||
762 762 1 0.0000000 16.0730000 5.3580000 32.1460000
|
|
||||||
763 763 1 0.0000000 16.0730000 10.7150000 5.3580000
|
|
||||||
764 764 1 0.0000000 16.0730000 10.7150000 10.7150000
|
|
||||||
765 765 1 0.0000000 16.0730000 10.7150000 16.0730000
|
|
||||||
766 766 1 0.0000000 16.0730000 10.7150000 21.4310000
|
|
||||||
767 767 1 0.0000000 16.0730000 10.7150000 26.7880000
|
|
||||||
768 768 1 0.0000000 16.0730000 10.7150000 32.1460000
|
|
||||||
769 769 1 0.0000000 16.0730000 16.0730000 5.3580000
|
|
||||||
770 770 1 0.0000000 16.0730000 16.0730000 10.7150000
|
|
||||||
771 771 1 0.0000000 16.0730000 16.0730000 16.0730000
|
|
||||||
772 772 1 0.0000000 16.0730000 16.0730000 21.4310000
|
|
||||||
773 773 1 0.0000000 16.0730000 16.0730000 26.7880000
|
|
||||||
774 774 1 0.0000000 16.0730000 16.0730000 32.1460000
|
|
||||||
775 775 1 0.0000000 16.0730000 21.4310000 5.3580000
|
|
||||||
776 776 1 0.0000000 16.0730000 21.4310000 10.7150000
|
|
||||||
777 777 1 0.0000000 16.0730000 21.4310000 16.0730000
|
|
||||||
778 778 1 0.0000000 16.0730000 21.4310000 21.4310000
|
|
||||||
779 779 1 0.0000000 16.0730000 21.4310000 26.7880000
|
|
||||||
780 780 1 0.0000000 16.0730000 21.4310000 32.1460000
|
|
||||||
781 781 1 0.0000000 16.0730000 26.7880000 5.3580000
|
|
||||||
782 782 1 0.0000000 16.0730000 26.7880000 10.7150000
|
|
||||||
783 783 1 0.0000000 16.0730000 26.7880000 16.0730000
|
|
||||||
784 784 1 0.0000000 16.0730000 26.7880000 21.4310000
|
|
||||||
785 785 1 0.0000000 16.0730000 26.7880000 26.7880000
|
|
||||||
786 786 1 0.0000000 16.0730000 26.7880000 32.1460000
|
|
||||||
787 787 1 0.0000000 16.0730000 32.1460000 5.3580000
|
|
||||||
788 788 1 0.0000000 16.0730000 32.1460000 10.7150000
|
|
||||||
789 789 1 0.0000000 16.0730000 32.1460000 16.0730000
|
|
||||||
790 790 1 0.0000000 16.0730000 32.1460000 21.4310000
|
|
||||||
791 791 1 0.0000000 16.0730000 32.1460000 26.7880000
|
|
||||||
792 792 1 0.0000000 16.0730000 32.1460000 32.1460000
|
|
||||||
793 793 1 0.0000000 21.4310000 5.3580000 5.3580000
|
|
||||||
794 794 1 0.0000000 21.4310000 5.3580000 10.7150000
|
|
||||||
795 795 1 0.0000000 21.4310000 5.3580000 16.0730000
|
|
||||||
796 796 1 0.0000000 21.4310000 5.3580000 21.4310000
|
|
||||||
797 797 1 0.0000000 21.4310000 5.3580000 26.7880000
|
|
||||||
798 798 1 0.0000000 21.4310000 5.3580000 32.1460000
|
|
||||||
799 799 1 0.0000000 21.4310000 10.7150000 5.3580000
|
|
||||||
800 800 1 0.0000000 21.4310000 10.7150000 10.7150000
|
|
||||||
801 801 1 0.0000000 21.4310000 10.7150000 16.0730000
|
|
||||||
802 802 1 0.0000000 21.4310000 10.7150000 21.4310000
|
|
||||||
803 803 1 0.0000000 21.4310000 10.7150000 26.7880000
|
|
||||||
804 804 1 0.0000000 21.4310000 10.7150000 32.1460000
|
|
||||||
805 805 1 0.0000000 21.4310000 16.0730000 5.3580000
|
|
||||||
806 806 1 0.0000000 21.4310000 16.0730000 10.7150000
|
|
||||||
807 807 1 0.0000000 21.4310000 16.0730000 16.0730000
|
|
||||||
808 808 1 0.0000000 21.4310000 16.0730000 21.4310000
|
|
||||||
809 809 1 0.0000000 21.4310000 16.0730000 26.7880000
|
|
||||||
810 810 1 0.0000000 21.4310000 16.0730000 32.1460000
|
|
||||||
811 811 1 0.0000000 21.4310000 21.4310000 5.3580000
|
|
||||||
812 812 1 0.0000000 21.4310000 21.4310000 10.7150000
|
|
||||||
813 813 1 0.0000000 21.4310000 21.4310000 16.0730000
|
|
||||||
814 814 1 0.0000000 21.4310000 21.4310000 21.4310000
|
|
||||||
815 815 1 0.0000000 21.4310000 21.4310000 26.7880000
|
|
||||||
816 816 1 0.0000000 21.4310000 21.4310000 32.1460000
|
|
||||||
817 817 1 0.0000000 21.4310000 26.7880000 5.3580000
|
|
||||||
818 818 1 0.0000000 21.4310000 26.7880000 10.7150000
|
|
||||||
819 819 1 0.0000000 21.4310000 26.7880000 16.0730000
|
|
||||||
820 820 1 0.0000000 21.4310000 26.7880000 21.4310000
|
|
||||||
821 821 1 0.0000000 21.4310000 26.7880000 26.7880000
|
|
||||||
822 822 1 0.0000000 21.4310000 26.7880000 32.1460000
|
|
||||||
823 823 1 0.0000000 21.4310000 32.1460000 5.3580000
|
|
||||||
824 824 1 0.0000000 21.4310000 32.1460000 10.7150000
|
|
||||||
825 825 1 0.0000000 21.4310000 32.1460000 16.0730000
|
|
||||||
826 826 1 0.0000000 21.4310000 32.1460000 21.4310000
|
|
||||||
827 827 1 0.0000000 21.4310000 32.1460000 26.7880000
|
|
||||||
828 828 1 0.0000000 21.4310000 32.1460000 32.1460000
|
|
||||||
829 829 1 0.0000000 26.7880000 5.3580000 5.3580000
|
|
||||||
830 830 1 0.0000000 26.7880000 5.3580000 10.7150000
|
|
||||||
831 831 1 0.0000000 26.7880000 5.3580000 16.0730000
|
|
||||||
832 832 1 0.0000000 26.7880000 5.3580000 21.4310000
|
|
||||||
833 833 1 0.0000000 26.7880000 5.3580000 26.7880000
|
|
||||||
834 834 1 0.0000000 26.7880000 5.3580000 32.1460000
|
|
||||||
835 835 1 0.0000000 26.7880000 10.7150000 5.3580000
|
|
||||||
836 836 1 0.0000000 26.7880000 10.7150000 10.7150000
|
|
||||||
837 837 1 0.0000000 26.7880000 10.7150000 16.0730000
|
|
||||||
838 838 1 0.0000000 26.7880000 10.7150000 21.4310000
|
|
||||||
839 839 1 0.0000000 26.7880000 10.7150000 26.7880000
|
|
||||||
840 840 1 0.0000000 26.7880000 10.7150000 32.1460000
|
|
||||||
841 841 1 0.0000000 26.7880000 16.0730000 5.3580000
|
|
||||||
842 842 1 0.0000000 26.7880000 16.0730000 10.7150000
|
|
||||||
843 843 1 0.0000000 26.7880000 16.0730000 16.0730000
|
|
||||||
844 844 1 0.0000000 26.7880000 16.0730000 21.4310000
|
|
||||||
845 845 1 0.0000000 26.7880000 16.0730000 26.7880000
|
|
||||||
846 846 1 0.0000000 26.7880000 16.0730000 32.1460000
|
|
||||||
847 847 1 0.0000000 26.7880000 21.4310000 5.3580000
|
|
||||||
848 848 1 0.0000000 26.7880000 21.4310000 10.7150000
|
|
||||||
849 849 1 0.0000000 26.7880000 21.4310000 16.0730000
|
|
||||||
850 850 1 0.0000000 26.7880000 21.4310000 21.4310000
|
|
||||||
851 851 1 0.0000000 26.7880000 21.4310000 26.7880000
|
|
||||||
852 852 1 0.0000000 26.7880000 21.4310000 32.1460000
|
|
||||||
853 853 1 0.0000000 26.7880000 26.7880000 5.3580000
|
|
||||||
854 854 1 0.0000000 26.7880000 26.7880000 10.7150000
|
|
||||||
855 855 1 0.0000000 26.7880000 26.7880000 16.0730000
|
|
||||||
856 856 1 0.0000000 26.7880000 26.7880000 21.4310000
|
|
||||||
857 857 1 0.0000000 26.7880000 26.7880000 26.7880000
|
|
||||||
858 858 1 0.0000000 26.7880000 26.7880000 32.1460000
|
|
||||||
859 859 1 0.0000000 26.7880000 32.1460000 5.3580000
|
|
||||||
860 860 1 0.0000000 26.7880000 32.1460000 10.7150000
|
|
||||||
861 861 1 0.0000000 26.7880000 32.1460000 16.0730000
|
|
||||||
862 862 1 0.0000000 26.7880000 32.1460000 21.4310000
|
|
||||||
863 863 1 0.0000000 26.7880000 32.1460000 26.7880000
|
|
||||||
864 864 1 0.0000000 26.7880000 32.1460000 32.1460000
|
|
||||||
|
|
||||||
@ -1,20 +0,0 @@
|
|||||||
#############################
|
|
||||||
#Atoms types - mass - charge#
|
|
||||||
#############################
|
|
||||||
#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#
|
|
||||||
|
|
||||||
variable Ar equal 1
|
|
||||||
|
|
||||||
#############
|
|
||||||
#Atom Masses#
|
|
||||||
#############
|
|
||||||
|
|
||||||
mass ${Ar} 39.903
|
|
||||||
|
|
||||||
###########################
|
|
||||||
#Pair Potentials - Tersoff#
|
|
||||||
###########################
|
|
||||||
|
|
||||||
pair_style lj/cubic
|
|
||||||
pair_coeff * * 0.0102701 3.42
|
|
||||||
|
|
||||||
@ -1,15 +1,19 @@
|
|||||||
# Numerical difference calculation of error in forces
|
# Numerical difference calculation of error in forces
|
||||||
|
|
||||||
units metal
|
units metal
|
||||||
atom_style full
|
atom_style atomic
|
||||||
|
|
||||||
boundary p p p
|
lattice fcc 5.358000
|
||||||
read_data argon.lmp
|
region box block 0 6 0 6 0 6
|
||||||
|
create_box 1 box
|
||||||
include ff-argon.lmp
|
create_atoms 1box
|
||||||
|
mass 1 39.903
|
||||||
|
|
||||||
velocity all create 10 2357 mom yes dist gaussian
|
velocity all create 10 2357 mom yes dist gaussian
|
||||||
|
|
||||||
|
pair_style lj/cubic
|
||||||
|
pair_coeff * * 0.0102701 3.42
|
||||||
|
|
||||||
neighbor 1 bin
|
neighbor 1 bin
|
||||||
|
|
||||||
timestep 0.001
|
timestep 0.001
|
||||||
|
|||||||
Reference in New Issue
Block a user