78 lines
4.8 KiB
YAML
78 lines
4.8 KiB
YAML
---
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lammps_version: 24 Aug 2020
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date_generated: Tue Sep 15 09:44:40 202
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epsilon: 2e-13
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prerequisites: ! |
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atom full
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fix efield
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pre_commands: ! ""
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post_commands: ! |
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fix move all nve
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fix test solute efield 0.0 -0.1 0.1
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input_file: in.fourmol
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natoms: 29
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global_scalar: -0.0309186331146529
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global_vector: ! |-
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3 0.0 -2.220446049250313e-16 2.220446049250313e-16
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run_pos: ! |2
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1 -2.7045797446143222e-01 2.4912780824342802e+00 -1.6702148063946790e-01
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2 3.1004707684044314e-01 2.9610914097014920e+00 -8.5452223796947857e-01
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3 -7.0398484421621654e-01 1.2305550653443955e+00 -6.2777724227837073e-01
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4 -1.5818164098199170e+00 1.4836974500211317e+00 -1.2538283730077453e+00
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5 -9.0719712315200163e-01 9.2647873125900360e-01 3.9958448834208099e-01
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6 2.4830742687969690e-01 2.8305198679565441e-01 -1.2313591589315209e+00
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7 3.4143491049380226e-01 -2.2582293531425542e-02 -2.5292818547848865e+00
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8 1.1743661795764639e+00 -4.8857450097191185e-01 -6.3789242029446702e-01
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9 1.3800498496144755e+00 -2.5289843545236201e-01 2.8368125556402707e-01
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10 2.0510752375373285e+00 -1.4604162356321775e+00 -9.8322531981896188e-01
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11 1.7878031719933214e+00 -1.9922296675363795e+00 -1.8890171495010866e+00
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12 3.0063007792511223e+00 -4.9009151024452913e-01 -1.6232320206418513e+00
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13 4.0515398657564985e+00 -8.9206282760570232e-01 -1.6399577186750036e+00
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14 2.6066960676892901e+00 -4.1793489312186022e-01 -2.6633588373115313e+00
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15 2.9695286672861796e+00 5.5418409834628024e-01 -1.2341593925963330e+00
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16 2.6747058904109253e+00 -2.4124963123525687e+00 -2.3362361147189377e-02
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17 2.2153553155630221e+00 -2.0897346921363296e+00 1.1962597568420426e+00
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18 2.1369701704188535e+00 3.0158507413726054e+00 -3.5179348337219212e+00
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19 1.5355837136090473e+00 2.6255292355378357e+00 -4.2353987779877000e+00
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20 2.7727573005678567e+00 3.6923910449609534e+00 -3.9330842459131810e+00
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21 4.9040128073216342e+00 -4.0752348172971891e+00 -3.6210314709904843e+00
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22 4.3582355554441161e+00 -4.2126119427287554e+00 -4.4612844196314949e+00
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23 5.7439382849308362e+00 -3.5821957939275375e+00 -3.8766361295936651e+00
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24 2.0689243582444918e+00 3.1513346907290649e+00 3.1550389754839441e+00
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25 1.3045351331523283e+00 3.2665125705872851e+00 2.5111855257471789e+00
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26 2.5809237402712917e+00 4.0117602605484732e+00 3.2212060529090816e+00
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27 -1.9611343130375611e+00 -4.3563411931371983e+00 2.1098293115527120e+00
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28 -2.7473562684513779e+00 -4.0200819932379650e+00 1.5830052163433976e+00
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29 -1.3126000191359843e+00 -3.5962518039484861e+00 2.2746342468738585e+00
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run_vel: ! |2
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1 8.1658312222614646e-03 1.6575957150422170e-02 4.7291974403202474e-03
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2 5.4638876708023813e-03 5.0404029111476428e-03 -1.3039774181753362e-03
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3 -8.2285460105815302e-03 -1.2921801247052930e-02 -4.0992611431015791e-03
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4 -3.7708744841912518e-03 -6.6156123307326772e-03 -1.0763844399678049e-03
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5 -1.1020911952034362e-02 -9.9319392840069506e-03 -2.7996700321696261e-03
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6 -3.9693502572798259e-02 4.6742328405570743e-02 3.7202597389078947e-02
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7 9.0976114937484250e-04 -1.0062942346953162e-02 -5.1616508395410758e-02
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8 7.9254327404120941e-03 -3.2975389442540591e-03 3.4504402492869846e-02
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9 1.5591017009909064e-03 3.5830453659612422e-03 1.5180501660659096e-02
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10 2.9199490526855283e-02 -2.9258641689434345e-02 -1.5005297297757592e-02
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11 -4.7836605087433386e-03 -3.7914729059920198e-03 -2.3035595838662840e-03
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12 2.2697954637435815e-03 -3.0717924023358897e-04 -3.1050775042142822e-03
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13 2.7523035532740622e-03 5.7750272572238007e-03 -7.5235664623991686e-04
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14 3.5240740939544283e-03 -5.8353371764581739e-03 -3.9081837862824610e-03
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15 -1.8549049501666013e-03 -5.8961708769767586e-03 6.3361117899020389e-03
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16 1.8685917131732021e-02 -1.3347834929626306e-02 -4.5570644533488594e-02
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17 -1.2900152726318757e-02 9.8178161596953993e-03 3.7244993882472807e-02
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18 -8.0065793345388101e-04 -8.6270471230818417e-04 -1.4483040707563401e-03
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19 1.2452390842995860e-03 -2.5061097113172727e-03 7.2998631014686019e-03
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20 3.5930060230102119e-03 3.6938860309017859e-03 3.2322732690522947e-03
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21 -1.4689220346471620e-03 -2.7352130047668497e-04 7.0581623957410920e-04
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22 -7.0694199254063691e-03 -4.2577148925930204e-03 2.8079117595076379e-04
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23 6.0446963119010670e-03 -1.4000131615444645e-03 2.5819754845290213e-03
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24 3.1926368357823061e-04 -9.9445664356196707e-04 1.4999997179198450e-04
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25 1.3789755154242284e-04 -4.4335894822910811e-03 -8.1808135929846795e-04
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26 2.0485904038928852e-03 2.7813358638196090e-03 4.3245727151208606e-03
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27 4.5604119916965496e-04 -1.0305523051824404e-03 2.1188058452236688e-04
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28 -6.2544520862769949e-03 1.4127711175481120e-03 -1.8429821884839940e-03
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29 6.4110631531125509e-04 3.1273432715248186e-03 3.7253671107199673e-03
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...
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