forked from lijiext/lammps
add tests for comb and comb3
This commit is contained in:
Axel Kohlmeyer
parent
ff3ebd4f6a
commit
541ab46e97
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@ -0,0 +1,104 @@
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LAMMPS data file. CGCMM style. atom_style charge generated by VMD/TopoTools v1.8 on Tue May 26 19:18:49 EDT 2020
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64 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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8 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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-0.668313 10.193687 xlo xhi
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-0.635735 10.226265 ylo yhi
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-0.627193 10.234807 zlo zhi
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# Pair Coeffs
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#
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# 1 1
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# 2 2
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# 3 3
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# 4 4
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# 5 5
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# 6 6
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# 7 7
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# 8 8
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Masses
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1 28.059999 # 1
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2 28.059999 # 2
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3 28.059999 # 3
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4 28.059999 # 4
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5 28.059999 # 5
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6 28.059999 # 6
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7 28.059999 # 7
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8 28.059999 # 8
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Atoms # charge
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1 1 0.000000 -0.040417 -0.093910 0.052782 # 1
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2 2 0.000000 0.126446 2.697387 2.683841 # 2
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3 3 0.000000 2.688601 -0.082054 2.829938 # 3
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4 4 0.000000 2.832901 2.669074 0.123599 # 4
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5 5 0.000000 1.521392 1.292160 1.378964 # 5
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6 6 0.000000 1.486042 3.885366 3.915384 # 6
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7 7 0.000000 4.141987 1.423188 3.896535 # 7
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8 8 0.000000 4.091600 4.085705 1.481833 # 8
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9 1 0.000000 5.433249 0.188740 0.146279 # 1
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10 2 0.000000 5.436841 2.892483 2.866786 # 2
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11 3 0.000000 8.111949 0.107730 2.533645 # 3
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12 4 0.000000 8.295543 2.874888 0.038351 # 4
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13 5 0.000000 6.732080 1.302710 1.492898 # 5
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14 6 0.000000 6.874232 3.965341 4.050681 # 6
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15 7 0.000000 9.677904 1.170253 4.007198 # 7
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16 8 0.000000 9.454059 4.112198 1.161919 # 8
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17 1 0.000000 -0.058295 5.274688 0.061123 # 1
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18 2 0.000000 0.147267 8.060120 2.524605 # 2
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19 3 0.000000 2.755800 5.561014 2.664618 # 3
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20 4 0.000000 2.914474 8.301859 -0.078085 # 4
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21 5 0.000000 1.291007 6.641428 1.324350 # 5
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22 6 0.000000 1.439327 9.375738 4.173414 # 6
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23 7 0.000000 3.874824 6.634559 4.183034 # 7
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24 8 0.000000 4.007782 9.576189 1.237397 # 8
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25 1 0.000000 5.366907 5.422904 -0.067176 # 1
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26 2 0.000000 5.419696 8.156823 2.621794 # 2
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27 3 0.000000 8.102629 5.281058 2.634915 # 3
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28 4 0.000000 8.126235 7.946796 -0.018325 # 4
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29 5 0.000000 6.936181 6.658047 1.432521 # 5
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30 6 0.000000 6.923384 9.499134 4.097114 # 6
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31 7 0.000000 9.689281 6.609769 3.938340 # 7
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32 8 0.000000 9.656274 9.363524 1.381721 # 8
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33 1 0.000000 -0.161908 0.018703 5.376475 # 1
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34 2 0.000000 -0.163907 2.727545 8.188785 # 2
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35 3 0.000000 2.559590 0.028222 8.067060 # 3
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36 4 0.000000 2.821442 2.881884 5.442389 # 4
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37 5 0.000000 1.372246 1.395237 6.840961 # 5
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38 6 0.000000 1.487625 4.082171 9.441023 # 6
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39 7 0.000000 3.911081 1.378181 9.685699 # 7
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40 8 0.000000 3.944025 4.187971 6.909317 # 8
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41 1 0.000000 5.514166 0.176456 5.530650 # 1
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42 2 0.000000 5.598578 2.799773 8.114211 # 2
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43 3 0.000000 8.068899 0.164819 8.267001 # 3
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44 4 0.000000 8.087106 2.882999 5.385541 # 4
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45 5 0.000000 6.986481 1.424445 6.933502 # 5
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46 6 0.000000 6.718927 4.161727 9.343200 # 6
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47 7 0.000000 9.339694 1.259251 9.630836 # 7
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48 8 0.000000 9.384451 4.205196 6.807114 # 8
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49 1 0.000000 0.172480 5.509466 5.410285 # 1
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50 2 0.000000 0.037451 7.980981 8.275100 # 2
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51 3 0.000000 2.765533 5.538327 7.993124 # 3
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52 4 0.000000 2.515547 8.332568 5.475981 # 4
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53 5 0.000000 1.180795 6.710186 6.763820 # 5
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54 6 0.000000 1.195947 9.684441 9.564933 # 6
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55 7 0.000000 4.109033 6.987749 9.683228 # 7
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56 8 0.000000 4.045842 9.656738 6.865099 # 8
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57 1 0.000000 5.479769 5.484791 5.503548 # 1
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58 2 0.000000 5.279521 8.228603 8.058142 # 2
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59 3 0.000000 8.049848 5.393717 8.339936 # 3
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60 4 0.000000 8.330429 8.240981 5.380610 # 4
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61 5 0.000000 6.933069 6.759815 6.881204 # 5
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62 6 0.000000 6.945864 9.325049 9.682657 # 6
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63 7 0.000000 9.328381 6.957557 9.441897 # 7
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64 8 0.000000 9.428230 9.443384 6.616901 # 8
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@ -0,0 +1,16 @@
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variable newton_pair index on
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variable newton_bond index on
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variable units index metal
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variable input_dir index .
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variable data_file index ${input_dir}/data.manybody-charge
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variable pair_style index 'zero 8.0'
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atom_style charge
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atom_modify map array
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neigh_modify delay 2 every 2 check no
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timestep 0.0001
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units ${units}
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newton ${newton_pair} ${newton_bond}
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pair_style ${pair_style}
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read_data ${data_file}
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@ -0,0 +1,155 @@
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---
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lammps_version: 5 May 2020
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date_generated: Tue May 26 19:30:51 202
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epsilon: 1.0e-12
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prerequisites: ! |
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pair comb
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pre_commands: ! |
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variable newton_pair delete
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variable newton_pair index on
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post_commands: ! ""
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input_file: in.manybody-charge
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pair_style: comb
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pair_coeff: ! |
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* * ffield.comb Si Si Si Si Si Si Si Si
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extract: ! ""
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natoms: 64
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init_vdwl: -275.751881079493
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init_coul: 0
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init_stress: ! |2-
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3.8073194277509302e+01 4.1007495365110245e+01 4.4067573198243295e+01 -6.7552732749378990e+00 2.6726661722305337e+01 2.8094275792955896e+00
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init_forces: ! |2
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1 -7.7773551907908711e-01 2.8247596543345734e+00 1.3079009269893760e+00
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2 -1.8152130072687704e+00 -1.2009468378400960e+00 -1.4751291672023381e+00
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3 9.6298807688507981e-01 1.7113302865301083e-01 -8.9536582016243094e-01
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4 -2.1176913938245869e+00 2.6189129211243767e+00 5.8603896379596510e-01
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5 -1.9942883655888430e+00 -3.0219263787122536e-01 1.0216678225038286e-02
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6 1.6910572153724987e-01 3.3936919390381699e+00 1.3904510251446307e+00
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7 -7.8449600623721460e-01 -8.1141746577965734e-01 3.2110189378671823e+00
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8 3.0538058013638020e-01 8.3551040448756386e-01 -1.3235929328413472e+00
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9 -5.5780850209701516e-01 -2.3192138146720582e+00 -1.9907066175323656e+00
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10 7.6250831093931021e-02 -1.9542588043709501e+00 -2.6688334461821070e+00
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11 3.0386034695914814e+00 -3.5004996957229046e+00 2.9675425165642775e+00
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12 -5.3314164643294344e+00 -3.8204324736925050e+00 -2.8063654353378009e+00
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13 -4.4732786013323639e-01 4.7570778058875591e+00 -1.4163546943501750e+00
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14 -1.5602916114539045e+00 3.9210941524724778e+00 2.3900632778944365e-02
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15 -3.7176305594445793e+00 4.6429988530036121e+00 -2.8372682457950518e+00
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16 1.7066805653544286e+00 -1.1066100973446247e-01 5.9242603096373996e+00
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17 2.3198336153127173e+00 2.9483597098343073e+00 -3.5039826869216242e+00
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18 -3.9996692170122827e-01 3.0854391946539117e-01 3.3694424553353182e+00
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19 -1.2571312575531866e+00 -2.7334357936792051e+00 -3.8628454598797485e-01
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20 -5.7425222661453832e+00 2.0343375133520780e-01 1.0224770474164471e+00
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21 2.0536115751696906e+00 8.2665019797045047e-01 -2.0125073941326148e+00
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22 -4.9825508533193865e+00 4.1151022895598945e+00 -4.6945991414982364e+00
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23 1.9773508934595492e+00 3.2592055302022600e+00 1.0700298947591267e+00
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24 1.8894804040829110e+00 1.0247427913411720e+00 3.0353789059074590e+00
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25 7.6035693028898077e-01 -1.4868825364745319e-02 1.3589049480606676e+00
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26 1.4158978505625192e-01 -3.1434409104898958e-01 1.0844263743748441e+00
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27 2.2738874624511634e+00 -1.9314391781323362e-01 1.6015209849078811e+00
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28 4.3258413945855168e-01 1.9896686584754573e+00 3.9089144709495542e+00
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29 -3.0609567514736478e+00 1.0785760202953767e+00 -1.4442481625890624e+00
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30 -1.4604020796936199e+00 8.7509293399206489e-01 -8.7234062201891849e-01
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31 -1.3639960830898401e+00 1.5020815417757769e+00 -1.5372952064727685e-01
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32 -2.7924706099917005e+00 7.7513917762024498e-01 -8.9981286693726581e-01
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33 4.3462516719039055e+00 -2.5890297595737608e+00 2.9130917791315953e+00
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34 8.6702948604247421e-01 -6.6915597072292776e-02 4.0173126227729838e-02
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35 1.2333649639812814e+00 1.7569188905194899e-01 2.6141336237260435e+00
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||||
36 -5.3825350734163113e-01 -2.5728132063936835e+00 -2.3160451967347812e-02
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||||
37 -1.8213946820587967e+00 1.3435525863949602e+00 -2.0326823514567192e+00
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||||
38 -9.1863548637690418e-01 -3.0373605361668954e-01 7.2967096452479241e-01
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39 2.9119584590224754e+00 -1.4073200526260301e+00 -3.5341351957817952e+00
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40 4.1511912453477073e+00 -1.9560455827727017e+00 -2.2568414069570721e+00
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||||
41 -3.3733746501631856e-03 -9.0458206731973423e-01 -8.3342103506533238e-01
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||||
42 -3.4494055350443045e+00 -1.3959725628665207e+00 -3.1129838792119902e-01
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43 1.0285546908996406e+00 -4.6957881003895379e+00 1.7273784019468774e-02
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||||
44 3.1944436557772691e+00 -3.5114991775842181e+00 1.8132214173995469e+00
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||||
45 -2.3485161709111262e+00 1.5760120206904780e+00 -2.8788633537567954e+00
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||||
46 -5.2653152582365426e-01 -1.4446191368204930e+00 4.9838195090350981e+00
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47 2.6868585640903739e+00 1.7265316767888992e+00 7.6392468506300482e-01
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||||
48 1.2747899188181782e+00 -2.7670763770165285e-01 -8.9752819527847638e-02
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||||
49 -2.6996435637937308e+00 -4.1956451968554047e+00 -2.3350041480924268e+00
|
||||
50 -5.6197993856796291e-01 2.6648857728410960e+00 -1.1952716416604021e+00
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||||
51 -2.0029715841449409e+00 2.0448853225242898e+00 3.7292313284873284e+00
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52 4.7052456990574951e+00 -4.9522855831556436e+00 4.5257645077258681e+00
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53 3.6332609816368979e+00 3.1007467579375110e+00 2.0930796308706414e+00
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||||
54 2.6042732306409517e+00 -3.2869087438083451e+00 -2.2112248989753125e+00
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||||
55 1.2186738350113355e+00 -3.0302157427484033e+00 -4.0989455583783956e+00
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||||
56 -5.0104589734434946e-01 -3.0330365981819263e-02 -1.8943149238143051e+00
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57 -6.6665911733447908e-02 -8.4301867212566450e-01 -2.6020871941913154e-01
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58 2.5380346573775858e+00 -8.7661228264214486e-01 1.4960768217200413e+00
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59 2.9968798220086494e+00 2.5105114972286393e+00 -3.1785825283901530e+00
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||||
60 -2.9309240327015966e+00 -5.0196306109850655e+00 -2.7042001796731974e+00
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||||
61 -1.2139913595287466e+00 1.5502256830430707e+00 -1.1513544289412680e+00
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||||
62 -3.1661341866163668e+00 3.0572378789319057e+00 -2.1766321256993351e+00
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||||
63 2.4681627533803421e+00 -4.3463718591241030e+00 -2.6890657263468221e-01
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64 2.9466851841874400e+00 3.1594069934522051e+00 5.2240357776040334e+00
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run_vdwl: -278.64539237138
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run_coul: 0
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run_stress: ! |2-
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3.2603718810965603e+01 3.5156988145665579e+01 3.7681890976318726e+01 -5.5775632087859073e+00 2.2840452275450104e+01 2.0531486195056812e+00
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run_forces: ! |2
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||||
1 -5.5397306955905634e-01 2.5532121805668933e+00 1.0779428121145571e+00
|
||||
2 -1.6205109647151392e+00 -1.0452678927072085e+00 -1.3123147689675791e+00
|
||||
3 9.2492584410483392e-01 2.3258483169401423e-01 -8.7074914258129654e-01
|
||||
4 -1.8809319959865389e+00 2.2889432632664413e+00 3.2415430923337407e-01
|
||||
5 -1.8929830622204289e+00 -2.7856584709070237e-01 -1.3871794499142193e-03
|
||||
6 2.6832146152631214e-02 3.1705576574942653e+00 1.2843474477053722e+00
|
||||
7 -7.4098057776004567e-01 -7.4561069525239276e-01 3.0855025146293191e+00
|
||||
8 2.9560919501422128e-01 7.9434657493317973e-01 -1.2758663869501270e+00
|
||||
9 -4.3187667703244870e-01 -2.1894305992975136e+00 -1.8545629391445928e+00
|
||||
10 1.1030480790250274e-01 -1.8828797400505597e+00 -2.5052292079229947e+00
|
||||
11 2.5621539986299333e+00 -3.1047262882622508e+00 2.5939511966583892e+00
|
||||
12 -4.6636574436680380e+00 -3.1353405533941459e+00 -2.2522344584108005e+00
|
||||
13 -2.2531162730421139e-01 4.2000481115201795e+00 -1.1961646085016158e+00
|
||||
14 -1.3679332950923977e+00 3.5129283143613512e+00 2.8193031191732498e-01
|
||||
15 -3.1213951029651739e+00 3.9481419946547267e+00 -2.2067190999598374e+00
|
||||
16 1.4984375278271820e+00 -4.0576209729337531e-01 5.0335590341302918e+00
|
||||
17 1.9789497195844739e+00 2.5740016211163232e+00 -3.1419520414469448e+00
|
||||
18 -4.1880096903474273e-01 2.5856719013810903e-01 3.0862486816165422e+00
|
||||
19 -1.1131273417550649e+00 -2.5169340303232848e+00 -2.0252736699689511e-01
|
||||
20 -5.0584845485949979e+00 4.4822360054849852e-02 7.8274242101248603e-01
|
||||
21 1.8799822442531455e+00 8.6561357765736235e-01 -1.7960994606260285e+00
|
||||
22 -4.0548484069165145e+00 3.2356894546081207e+00 -3.6478999893817523e+00
|
||||
23 1.8742900336278192e+00 3.0198507422284568e+00 8.3337196377476008e-01
|
||||
24 1.7077784543129124e+00 7.9568135448205268e-01 2.7897381771777905e+00
|
||||
25 7.3084794943112108e-01 2.1842857042399189e-02 1.3295697271823153e+00
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||||
26 1.2343345472846939e-01 -2.9263233644700481e-01 1.0697468816570765e+00
|
||||
27 2.0657370541600910e+00 2.0103654000545167e-02 1.4591662468309909e+00
|
||||
28 5.3872046657870243e-01 1.9102787172287403e+00 3.3715130661571759e+00
|
||||
29 -2.8856028875180844e+00 9.0351646942263053e-01 -1.2676274670625387e+00
|
||||
30 -1.4084547025716105e+00 8.2324986888554441e-01 -8.2858137093834827e-01
|
||||
31 -1.3279936146893441e+00 1.4477088194222376e+00 -1.2765091390576577e-01
|
||||
32 -2.6380662103899648e+00 6.8724849661915322e-01 -7.9931239141381738e-01
|
||||
33 3.7895183341746748e+00 -1.9566198887983730e+00 2.2505126540203988e+00
|
||||
34 8.5883652728199689e-01 -5.3566728436796218e-02 3.9237705744395335e-02
|
||||
35 1.1644578963583530e+00 2.7144660881885407e-01 2.4026536195925643e+00
|
||||
36 -5.3048368793908085e-01 -2.4758426990856779e+00 -3.0463539756172289e-02
|
||||
37 -1.6654318534959174e+00 1.1930142332191604e+00 -1.8603517597249892e+00
|
||||
38 -8.9081952354286464e-01 -2.9114390049618688e-01 6.8706642209427693e-01
|
||||
39 2.6056927414132929e+00 -1.1478222801590530e+00 -3.2064461264819064e+00
|
||||
40 3.7452234011856818e+00 -1.6143442144484257e+00 -1.9653540040056641e+00
|
||||
41 -1.5227324691871935e-02 -8.9734904260981285e-01 -8.3345326021675170e-01
|
||||
42 -3.2399160547926873e+00 -1.2271836120192232e+00 -2.0534738572382941e-01
|
||||
43 9.0052122056985695e-01 -4.2424836367875995e+00 -9.3139821069259665e-02
|
||||
44 2.7878561135455322e+00 -3.0928968455175889e+00 1.5322877363035767e+00
|
||||
45 -2.1040990928666767e+00 1.2877395979091484e+00 -2.5402153820887490e+00
|
||||
46 -2.8057693869514200e-01 -1.2582731837723404e+00 4.4490871461839268e+00
|
||||
47 2.5104050907433013e+00 1.5895434963732580e+00 5.6184826880643790e-01
|
||||
48 1.2692907009127792e+00 -3.0712740683597839e-01 -9.5770674686733281e-02
|
||||
49 -2.3261423089284090e+00 -3.7378754972534836e+00 -1.8872334371865680e+00
|
||||
50 -5.8081173869631009e-01 2.5496046956213245e+00 -1.1433307738006722e+00
|
||||
51 -1.6449177803323278e+00 1.6149408965826320e+00 3.4135148274579401e+00
|
||||
52 3.8302890563828664e+00 -4.0488676686085610e+00 3.4764387160426482e+00
|
||||
53 3.2036103752554803e+00 2.6792299550456202e+00 1.6508090953042884e+00
|
||||
54 2.3261285765448347e+00 -3.0155250108799159e+00 -1.8972572016801941e+00
|
||||
55 8.2522866651108195e-01 -2.6052530646882328e+00 -3.6486212989846201e+00
|
||||
56 -4.1222748994070124e-01 -9.0889178078118249e-02 -1.7263415682221259e+00
|
||||
57 -5.6265630303914287e-02 -7.9967585610695224e-01 -2.6228933098085871e-01
|
||||
58 2.4498430827774502e+00 -7.4597039405006582e-01 1.3844040814812364e+00
|
||||
59 2.5126209260371275e+00 2.1135650148148510e+00 -2.8984636887562001e+00
|
||||
60 -2.3478919343951086e+00 -4.2888509317848458e+00 -2.0619124848417005e+00
|
||||
61 -1.2028214481978468e+00 1.4703329239436540e+00 -1.1112072076318062e+00
|
||||
62 -2.9560311639616308e+00 2.8122848350725427e+00 -1.9886316384994360e+00
|
||||
63 2.2315862818463441e+00 -3.8949051147749056e+00 5.3755961210724124e-03
|
||||
64 2.3294845807056084e+00 2.4989758665119504e+00 4.4859887170485715e+00
|
||||
...
|
||||
|
|
@ -0,0 +1,155 @@
|
|||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Tue May 26 19:34:40 202
|
||||
epsilon: 1.0e-13
|
||||
prerequisites: ! |
|
||||
pair comb3
|
||||
pre_commands: ! |
|
||||
variable newton_pair delete
|
||||
variable newton_pair index on
|
||||
post_commands: ! ""
|
||||
input_file: in.manybody-charge
|
||||
pair_style: comb3 polar_off
|
||||
pair_coeff: ! |
|
||||
* * ffield.comb3 C C C C N N N N
|
||||
extract: ! ""
|
||||
natoms: 64
|
||||
init_vdwl: -4.262196799538
|
||||
init_coul: 0
|
||||
init_stress: ! |-
|
||||
-5.4044225127487408e+01 -5.6294823503326228e+01 -6.1598553071527618e+01 4.6162435900156122e+00 -2.0509689129709702e+01 -4.2576678528074137e+00
|
||||
init_forces: ! |2
|
||||
1 8.3104140069636778e-01 -7.2151374022104098e-01 -9.0883913671076377e-01
|
||||
2 -2.0637148147196051e-03 -2.1255486510879298e-04 5.7411164018030137e-03
|
||||
3 3.2330181820271059e-03 7.5968878104374889e-03 -3.4348949196179629e-03
|
||||
4 7.8087009439436805e-01 -9.3985775318676990e-01 -9.5567606600447430e-01
|
||||
5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
9 1.1848091467122548e-03 -3.9110836422350977e-03 -7.5138989068182652e-03
|
||||
10 -4.5570925334803419e-03 -7.8994341854715724e-03 -8.1753922692589156e-03
|
||||
11 -2.4818858319587860e+00 2.1489282118859703e+00 -1.8640286299137689e+00
|
||||
12 5.5403762223352713e+00 5.9155132025272952e+00 5.3936110645786419e+00
|
||||
13 2.4846028399149240e+00 -2.1516902703383707e+00 1.8739771324907935e+00
|
||||
14 2.0618714008342756e+00 -1.8399685505021717e+00 2.2692461526239662e+00
|
||||
15 3.8433408155430397e+00 -4.3297310437400842e+00 5.1483662319302610e+00
|
||||
16 -3.5007680988615113e+00 -4.1645288623158958e+00 -7.0722950659982899e+00
|
||||
17 -2.0392451933220563e+00 -1.7582992254056438e+00 1.6761617435175991e+00
|
||||
18 -8.9217938521746996e-03 2.4020170807160994e-03 4.5871089167712452e-03
|
||||
19 2.5255412814827577e-03 -4.3611075390410986e-03 1.3786719724695874e-03
|
||||
20 3.2844296232807739e+00 -2.5479461314658933e+00 -2.0211211618819114e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 7.3778491349805249e+00 -7.1512802978365322e+00 8.9295337516531710e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 -4.7590504036316206e-01 -5.5466217496793369e-01 -5.7257766665546028e-01
|
||||
25 -2.1532383463416719e-03 -2.2364300453261486e-04 3.3626501149952950e-03
|
||||
26 4.5724747484562536e-03 7.5221568185905867e-04 7.3797695807181979e-03
|
||||
27 4.7151524327155034e-03 1.5639966552134957e-02 7.4943080009604911e-03
|
||||
28 2.5165464976122660e+00 -2.0600934316390602e+00 -2.9321849196678387e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
30 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
31 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
32 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
33 -3.8392094870177478e+00 4.3383682501870977e+00 -5.1470238022140151e+00
|
||||
34 1.0458206061923953e-02 1.2730803272677858e-03 -6.0038680168180720e-03
|
||||
35 2.4483565941686696e-03 6.7614503633665430e-03 3.9376953148958149e-03
|
||||
36 -5.3856668710029259e-03 -7.5993721067773856e-03 5.4257886268142190e-04
|
||||
37 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
38 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
39 -7.8777855626787230e-01 9.4319856038537409e-01 9.4977957789293788e-01
|
||||
40 -2.4918184462877928e+00 2.8552098697788346e+00 2.2916152802189873e+00
|
||||
41 -2.6021528733333465e-03 -6.6861414253559489e-03 -6.2513785433358339e-03
|
||||
42 -1.3560627534732738e-02 -2.0696573806687417e-03 5.5379011380387389e-03
|
||||
43 -6.0314060449036278e-01 6.9573027350241290e-01 -7.4841350630968306e-01
|
||||
44 -2.0512952054941369e+00 1.8352513049941539e+00 -2.2660838644066854e+00
|
||||
45 6.0705883978745001e-01 -7.0644344248350144e-01 7.4787407064343481e-01
|
||||
46 4.2193194608816684e+00 3.9056858991717780e+00 -3.1805729412955257e+00
|
||||
47 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
48 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
49 3.2476473769060705e+00 3.8760755698869427e+00 4.3714165671083061e+00
|
||||
50 -4.4711096339615794e-03 5.7594725718924924e-03 -2.9474883917371408e-04
|
||||
51 2.4912576285796106e+00 -2.8610327320817519e+00 -2.2805017545676010e+00
|
||||
52 -7.3697092903203396e+00 7.1446422777888881e+00 -8.9321147541367534e+00
|
||||
53 -3.2585196229519680e+00 -3.8803049460445278e+00 -4.3741493063698265e+00
|
||||
54 -8.2793378797318695e-01 7.2566786270334316e-01 9.0392926012227648e-01
|
||||
55 -2.8172784502848920e+00 3.0991941858106058e+00 2.5958541979738636e+00
|
||||
56 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
57 8.4477608622557517e-04 8.5822979652785437e-03 -4.0574073377672663e-03
|
||||
58 1.0974852126866457e-02 2.6948194431417475e-03 -4.8597272134201503e-04
|
||||
59 -4.2121038582635597e+00 -3.8984247780767802e+00 3.1644200940476805e+00
|
||||
60 4.9751130782417716e+00 5.4512675791863483e+00 5.6133838316010802e+00
|
||||
61 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
62 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
63 -2.5176670219302633e+00 2.0717736507107034e+00 2.9357584209133982e+00
|
||||
64 -4.9843077084015803e+00 -5.4592285318606883e+00 -5.6130890399330191e+00
|
||||
run_vdwl: -8.49268945242757
|
||||
run_coul: 0
|
||||
run_stress: ! |-
|
||||
-7.3797567645145961e+01 -7.7584319730040974e+01 -8.3342647260134825e+01 7.0938246898836974e+00 -2.4910142288706471e+01 -1.1052327572739250e+01
|
||||
run_forces: ! |2
|
||||
1 1.2601710105866797e+00 -1.0977233863187708e+00 -1.3772696443257477e+00
|
||||
2 -1.6493479379932397e-03 -9.1248445550026159e-05 5.9701311031610301e-03
|
||||
3 3.3820572608969368e-03 8.5521187645746476e-03 -4.6879090640333616e-03
|
||||
4 1.1924413765949562e+00 -1.4326748930991036e+00 -1.4519947462386757e+00
|
||||
5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
9 1.1011770288065228e-03 -3.9056394222139741e-03 -7.8316919368359959e-03
|
||||
10 -4.8732624579561692e-03 -7.8247393902565153e-03 -8.4014108100402985e-03
|
||||
11 -3.9198577361272973e+00 3.3943827075612840e+00 -2.9488815032500826e+00
|
||||
12 7.5755907014699142e+00 8.0808716879391778e+00 7.3065108886254571e+00
|
||||
13 3.9230662035375534e+00 -3.3974166138288706e+00 2.9589801889217089e+00
|
||||
14 3.2496221529217930e+00 -2.8998558479006338e+00 3.5763931643737141e+00
|
||||
15 5.8621937724381752e+00 -6.6038599172524277e+00 7.8526619176418473e+00
|
||||
16 -6.0354206691585279e+00 -6.7582792818441808e+00 -8.5510478256619784e+00
|
||||
17 -1.5397733986077347e+00 -1.3315596514305144e+00 1.2402134158101406e+00
|
||||
18 -9.2057661530317806e-03 2.3520318788864589e-03 4.0111516626017418e-03
|
||||
19 2.4618298642403763e-03 -4.4243673049978423e-03 1.3621645427986549e-03
|
||||
20 4.8112624548119189e+00 -4.3444774342909227e+00 -3.5373527320628204e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 7.3369465010957011e+00 -7.1116099715000622e+00 8.8797912269397301e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 -4.2601836462585518e-01 -5.0395425667637128e-01 -5.1952212818162302e-01
|
||||
25 -2.4327828893773887e-03 -3.7730397656368799e-04 3.8196097788385469e-03
|
||||
26 4.8268242621580916e-03 7.5762727887721860e-04 7.3439109155819761e-03
|
||||
27 4.5058495192822840e-03 1.6931220122220005e-02 8.4998947737821608e-03
|
||||
28 3.9859608719696160e+00 -3.2692360837103860e+00 -4.6455115101164628e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
30 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
31 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
32 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
33 -5.8572235070309899e+00 6.6134174900119067e+00 -7.8508330617950470e+00
|
||||
34 1.0288938857885540e-02 1.2625572334860741e-03 -6.0841713134835908e-03
|
||||
35 2.3110873379904463e-03 6.5845183297797219e-03 3.6286854232872039e-03
|
||||
36 -5.4094241242753673e-03 -7.8666007083064392e-03 2.7581893198741714e-04
|
||||
37 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
38 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
39 -1.1995877109356030e+00 1.4362379370120428e+00 1.4462305723485172e+00
|
||||
40 -3.9480352153322609e+00 4.5237333059017963e+00 3.6309325049885048e+00
|
||||
41 -2.6494392352298893e-03 -6.6629222610104849e-03 -6.3019883521462624e-03
|
||||
42 -1.4002246550612642e-02 -2.7057913731241773e-03 5.5941748010221734e-03
|
||||
43 -9.1048927710541194e-01 1.0539543545232359e+00 -1.1268554602535943e+00
|
||||
44 -3.2385649712771825e+00 2.8948706370093800e+00 -3.5726366381616335e+00
|
||||
45 9.1459582698544972e-01 -1.0643429786328398e+00 1.1267358417879532e+00
|
||||
46 6.5916706816610358e+00 6.1017014127048537e+00 -4.9690282103045202e+00
|
||||
47 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
48 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
49 5.0701430226628075e+00 6.0463196913822923e+00 6.8179001643010757e+00
|
||||
50 -3.9037131687346279e-03 5.4811939162223815e-03 -9.0308942205962763e-05
|
||||
51 3.9473009737523754e+00 -4.5285103708642120e+00 -3.6193454999534920e+00
|
||||
52 -7.3277038458522554e+00 7.1037425858553762e+00 -8.8797730740548300e+00
|
||||
53 -5.0817480094222063e+00 -6.0513157240114719e+00 -6.8214346690872816e+00
|
||||
54 -1.2571926096430224e+00 1.1019241455456459e+00 1.3725852315450791e+00
|
||||
55 -4.3947828280151535e+00 4.8453501895858855e+00 4.0595637281885981e+00
|
||||
56 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
57 9.3904984905926990e-04 8.8840016048667321e-03 -4.2850449790286646e-03
|
||||
58 1.0863597548913782e-02 2.6848117403995568e-03 -1.2614764022259679e-03
|
||||
59 -6.5833231226638445e+00 -6.0935937724583598e+00 4.9517495139799950e+00
|
||||
60 7.2005497067801461e+00 7.8887466219189948e+00 8.1202714484072249e+00
|
||||
61 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
62 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
63 -3.9875093604492866e+00 3.2813977842968987e+00 4.6497082934375324e+00
|
||||
64 -7.2108390600335159e+00 -7.8978718354169333e+00 -8.1203029379823484e+00
|
||||
...
|
||||
Loading…
Reference in New Issue