git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5715 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
1
examples/USER/eff/H2/README
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1
examples/USER/eff/H2/README
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This example demonstrates the use of several eff-related commands. No particular physics is explored.
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144
examples/USER/eff/H2/data.h2
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144
examples/USER/eff/H2/data.h2
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Created with h2.pl
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128 atoms
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2 atom types
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0.000000 12.895936 xlo xhi
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0.000000 12.895936 ylo yhi
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0.000000 12.895936 zlo zhi
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Masses
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1 1.007940
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2 1.000000
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Atoms
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1 1 1.000000 0 0.000000 1.611992 1.611992 2.111992
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2 1 1.000000 0 0.000000 1.611992 1.611992 4.335976
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3 1 1.000000 0 0.000000 1.611992 1.611992 8.559960
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4 1 1.000000 0 0.000000 1.611992 1.611992 10.783944
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5 1 1.000000 0 0.000000 1.611992 4.835976 2.111992
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6 1 1.000000 0 0.000000 1.611992 4.835976 4.335976
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7 1 1.000000 0 0.000000 1.611992 4.835976 8.559960
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8 1 1.000000 0 0.000000 1.611992 4.835976 10.783944
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9 1 1.000000 0 0.000000 1.611992 8.059960 2.111992
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10 1 1.000000 0 0.000000 1.611992 8.059960 4.335976
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11 1 1.000000 0 0.000000 1.611992 8.059960 8.559960
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12 1 1.000000 0 0.000000 1.611992 8.059960 10.783944
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13 1 1.000000 0 0.000000 1.611992 11.283944 2.111992
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14 1 1.000000 0 0.000000 1.611992 11.283944 4.335976
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15 1 1.000000 0 0.000000 1.611992 11.283944 8.559960
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16 1 1.000000 0 0.000000 1.611992 11.283944 10.783944
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17 1 1.000000 0 0.000000 4.835976 1.611992 2.111992
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18 1 1.000000 0 0.000000 4.835976 1.611992 4.335976
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19 1 1.000000 0 0.000000 4.835976 1.611992 8.559960
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20 1 1.000000 0 0.000000 4.835976 1.611992 10.783944
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21 1 1.000000 0 0.000000 4.835976 4.835976 2.111992
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22 1 1.000000 0 0.000000 4.835976 4.835976 4.335976
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23 1 1.000000 0 0.000000 4.835976 4.835976 8.559960
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24 1 1.000000 0 0.000000 4.835976 4.835976 10.783944
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25 1 1.000000 0 0.000000 4.835976 8.059960 2.111992
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26 1 1.000000 0 0.000000 4.835976 8.059960 4.335976
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27 1 1.000000 0 0.000000 4.835976 8.059960 8.559960
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28 1 1.000000 0 0.000000 4.835976 8.059960 10.783944
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29 1 1.000000 0 0.000000 4.835976 11.283944 2.111992
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30 1 1.000000 0 0.000000 4.835976 11.283944 4.335976
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31 1 1.000000 0 0.000000 4.835976 11.283944 8.559960
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32 1 1.000000 0 0.000000 4.835976 11.283944 10.783944
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33 1 1.000000 0 0.000000 8.059960 1.611992 2.111992
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34 1 1.000000 0 0.000000 8.059960 1.611992 4.335976
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35 1 1.000000 0 0.000000 8.059960 1.611992 8.559960
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36 1 1.000000 0 0.000000 8.059960 1.611992 10.783944
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37 1 1.000000 0 0.000000 8.059960 4.835976 2.111992
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38 1 1.000000 0 0.000000 8.059960 4.835976 4.335976
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39 1 1.000000 0 0.000000 8.059960 4.835976 8.559960
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40 1 1.000000 0 0.000000 8.059960 4.835976 10.783944
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41 1 1.000000 0 0.000000 8.059960 8.059960 2.111992
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42 1 1.000000 0 0.000000 8.059960 8.059960 4.335976
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43 1 1.000000 0 0.000000 8.059960 8.059960 8.559960
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44 1 1.000000 0 0.000000 8.059960 8.059960 10.783944
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45 1 1.000000 0 0.000000 8.059960 11.283944 2.111992
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46 1 1.000000 0 0.000000 8.059960 11.283944 4.335976
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47 1 1.000000 0 0.000000 8.059960 11.283944 8.559960
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48 1 1.000000 0 0.000000 8.059960 11.283944 10.783944
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49 1 1.000000 0 0.000000 11.283944 1.611992 2.111992
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50 1 1.000000 0 0.000000 11.283944 1.611992 4.335976
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51 1 1.000000 0 0.000000 11.283944 1.611992 8.559960
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52 1 1.000000 0 0.000000 11.283944 1.611992 10.783944
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53 1 1.000000 0 0.000000 11.283944 4.835976 2.111992
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54 1 1.000000 0 0.000000 11.283944 4.835976 4.335976
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55 1 1.000000 0 0.000000 11.283944 4.835976 8.559960
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56 1 1.000000 0 0.000000 11.283944 4.835976 10.783944
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57 1 1.000000 0 0.000000 11.283944 8.059960 2.111992
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58 1 1.000000 0 0.000000 11.283944 8.059960 4.335976
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59 1 1.000000 0 0.000000 11.283944 8.059960 8.559960
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60 1 1.000000 0 0.000000 11.283944 8.059960 10.783944
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61 1 1.000000 0 0.000000 11.283944 11.283944 2.111992
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62 1 1.000000 0 0.000000 11.283944 11.283944 4.335976
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63 1 1.000000 0 0.000000 11.283944 11.283944 8.559960
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64 1 1.000000 0 0.000000 11.283944 11.283944 10.783944
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65 2 0.000000 -1 1.823572 1.611992 1.611992 2.111992
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66 2 0.000000 1 1.823572 1.611992 1.611992 4.335976
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67 2 0.000000 -1 1.823572 1.611992 1.611992 8.559960
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68 2 0.000000 1 1.823572 1.611992 1.611992 10.783944
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69 2 0.000000 -1 1.823572 1.611992 4.835976 2.111992
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70 2 0.000000 1 1.823572 1.611992 4.835976 4.335976
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71 2 0.000000 -1 1.823572 1.611992 4.835976 8.559960
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72 2 0.000000 1 1.823572 1.611992 4.835976 10.783944
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73 2 0.000000 -1 1.823572 1.611992 8.059960 2.111992
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74 2 0.000000 1 1.823572 1.611992 8.059960 4.335976
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75 2 0.000000 -1 1.823572 1.611992 8.059960 8.559960
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76 2 0.000000 1 1.823572 1.611992 8.059960 10.783944
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77 2 0.000000 -1 1.823572 1.611992 11.283944 2.111992
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78 2 0.000000 1 1.823572 1.611992 11.283944 4.335976
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79 2 0.000000 -1 1.823572 1.611992 11.283944 8.559960
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80 2 0.000000 1 1.823572 1.611992 11.283944 10.783944
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81 2 0.000000 -1 1.823572 4.835976 1.611992 2.111992
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82 2 0.000000 1 1.823572 4.835976 1.611992 4.335976
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83 2 0.000000 -1 1.823572 4.835976 1.611992 8.559960
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84 2 0.000000 1 1.823572 4.835976 1.611992 10.783944
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85 2 0.000000 -1 1.823572 4.835976 4.835976 2.111992
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86 2 0.000000 1 1.823572 4.835976 4.835976 4.335976
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87 2 0.000000 -1 1.823572 4.835976 4.835976 8.559960
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88 2 0.000000 1 1.823572 4.835976 4.835976 10.783944
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89 2 0.000000 -1 1.823572 4.835976 8.059960 2.111992
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90 2 0.000000 1 1.823572 4.835976 8.059960 4.335976
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91 2 0.000000 -1 1.823572 4.835976 8.059960 8.559960
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92 2 0.000000 1 1.823572 4.835976 8.059960 10.783944
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93 2 0.000000 -1 1.823572 4.835976 11.283944 2.111992
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94 2 0.000000 1 1.823572 4.835976 11.283944 4.335976
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95 2 0.000000 -1 1.823572 4.835976 11.283944 8.559960
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96 2 0.000000 1 1.823572 4.835976 11.283944 10.783944
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97 2 0.000000 -1 1.823572 8.059960 1.611992 2.111992
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98 2 0.000000 1 1.823572 8.059960 1.611992 4.335976
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99 2 0.000000 -1 1.823572 8.059960 1.611992 8.559960
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100 2 0.000000 1 1.823572 8.059960 1.611992 10.783944
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101 2 0.000000 -1 1.823572 8.059960 4.835976 2.111992
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102 2 0.000000 1 1.823572 8.059960 4.835976 4.335976
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103 2 0.000000 -1 1.823572 8.059960 4.835976 8.559960
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104 2 0.000000 1 1.823572 8.059960 4.835976 10.783944
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105 2 0.000000 -1 1.823572 8.059960 8.059960 2.111992
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106 2 0.000000 1 1.823572 8.059960 8.059960 4.335976
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107 2 0.000000 -1 1.823572 8.059960 8.059960 8.559960
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108 2 0.000000 1 1.823572 8.059960 8.059960 10.783944
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109 2 0.000000 -1 1.823572 8.059960 11.283944 2.111992
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110 2 0.000000 1 1.823572 8.059960 11.283944 4.335976
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111 2 0.000000 -1 1.823572 8.059960 11.283944 8.559960
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112 2 0.000000 1 1.823572 8.059960 11.283944 10.783944
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113 2 0.000000 -1 1.823572 11.283944 1.611992 2.111992
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114 2 0.000000 1 1.823572 11.283944 1.611992 4.335976
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115 2 0.000000 -1 1.823572 11.283944 1.611992 8.559960
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116 2 0.000000 1 1.823572 11.283944 1.611992 10.783944
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117 2 0.000000 -1 1.823572 11.283944 4.835976 2.111992
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118 2 0.000000 1 1.823572 11.283944 4.835976 4.335976
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119 2 0.000000 -1 1.823572 11.283944 4.835976 8.559960
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120 2 0.000000 1 1.823572 11.283944 4.835976 10.783944
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121 2 0.000000 -1 1.823572 11.283944 8.059960 2.111992
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122 2 0.000000 1 1.823572 11.283944 8.059960 4.335976
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123 2 0.000000 -1 1.823572 11.283944 8.059960 8.559960
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124 2 0.000000 1 1.823572 11.283944 8.059960 10.783944
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125 2 0.000000 -1 1.823572 11.283944 11.283944 2.111992
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126 2 0.000000 1 1.823572 11.283944 11.283944 4.335976
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127 2 0.000000 -1 1.823572 11.283944 11.283944 8.559960
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128 2 0.000000 1 1.823572 11.283944 11.283944 10.783944
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49
examples/USER/eff/H2/in.h2
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49
examples/USER/eff/H2/in.h2
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variable sname index h2
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log ${sname}.spe.log
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units electron
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newton on
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boundary p p p
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atom_style electron
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read_data data.${sname}
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pair_style eff/cut 6.447968 0 1
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pair_coeff * *
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communicate single vel yes
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min_style cg
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min_modify line quadratic
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minimize 0 1.0e-6 1000 2000
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region part block INF 2.0 INF 2.0 INF 5.0 units box
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group sub id < 32
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compute effTemp all temp/eff
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compute effPress all pressure effTemp
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compute regionT sub temp/region/eff part
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compute peratom all stress/atom
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compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
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variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
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thermo 100
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thermo_style custom step etotal pe ke temp press v_press c_regionT
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thermo_modify temp effTemp press effPress
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#velocity all create 300.0 4928459 rot yes dist gaussian
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fix 3 all temp/rescale/eff 10 0.0 300.0 0.02 1.0
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fix 1 all nve/eff
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run 10000
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unfix 3
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#fix 1 all npt/eff temp 3000.0 3000.0 0.1 iso 1e7 1e7 1.0 drag 0.5
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#dump 1 all custom 100 dump.file id type q spin eradius x y z
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#fix 1 all nve/eff
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run 100000
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