76 lines
4.7 KiB
YAML
76 lines
4.7 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:09:58 2021
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epsilon: 2e-14
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prerequisites: ! |
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atom full
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fix spring/rg
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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 spring/rg 10.0 NULL
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input_file: in.fourmol
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natoms: 29
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global_scalar: 2.28284405113276
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run_pos: ! |2
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1 -2.7045538630662386e-01 2.4912156114977786e+00 -1.6695860623999764e-01
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2 3.1004042556254785e-01 2.9612350151324356e+00 -8.5466362489112224e-01
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3 -7.0398524408175600e-01 1.2305507880027069e+00 -6.2777529566908619e-01
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4 -1.5818155384081236e+00 1.4837405418512759e+00 -1.2538710203031622e+00
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5 -9.0719733733901942e-01 9.2652087709943698e-01 3.9954193496152546e-01
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6 2.4831733290043120e-01 2.8313015600948738e-01 -1.2314232640429439e+00
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7 3.4143539985200633e-01 -2.2646578594100832e-02 -2.5292289066982474e+00
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8 1.1743552288577612e+00 -4.8863224497914126e-01 -6.3783434588945309e-01
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9 1.3800523990932712e+00 -2.5274720172623255e-01 2.8353970910064880e-01
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10 2.0510764078384871e+00 -1.4604062015583228e+00 -9.8323742767479949e-01
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11 1.7878031108468730e+00 -1.9921860733844752e+00 -1.8890600915218625e+00
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12 3.0063004482222171e+00 -4.9013346360260585e-01 -1.6231896942186703e+00
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13 4.0515398926894983e+00 -8.9202001748901005e-01 -1.6400004338217393e+00
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14 2.6066961350381996e+00 -4.1789250925821847e-01 -2.6634000977876262e+00
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15 2.9695284672682054e+00 5.5422602498940443e-01 -1.2342021394323910e+00
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16 2.6747027650728832e+00 -2.4124115940999085e+00 -2.3435867320438415e-02
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17 2.2153576318259502e+00 -2.0897982475282335e+00 1.1963148035705018e+00
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18 2.1369701704115669e+00 3.0158507413630482e+00 -3.5179348337214886e+00
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19 1.5355837136087376e+00 2.6255292355375670e+00 -4.2353987779879034e+00
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20 2.7727573005678776e+00 3.6923910449610160e+00 -3.9330842459133488e+00
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21 4.9040128073204334e+00 -4.0752348172957991e+00 -3.6210314709891778e+00
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22 4.3582355554440841e+00 -4.2126119427287048e+00 -4.4612844196314052e+00
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23 5.7439382849307599e+00 -3.5821957939275033e+00 -3.8766361295935821e+00
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24 2.0689243582422656e+00 3.1513346907270940e+00 3.1550389754828769e+00
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25 1.3045351331492179e+00 3.2665125705842812e+00 2.5111855257433540e+00
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26 2.5809237402711278e+00 4.0117602605482823e+00 3.2212060529089896e+00
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27 -1.9611343130357239e+00 -4.3563411931359717e+00 2.1098293115523687e+00
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28 -2.7473562684513411e+00 -4.0200819932379330e+00 1.5830052163433954e+00
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29 -1.3126000191359855e+00 -3.5962518039482929e+00 2.2746342468737835e+00
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run_vel: ! |2
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1 8.1709752174462542e-03 1.6515688596142518e-02 4.7900602931841710e-03
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2 5.4503971185775359e-03 5.1783216918025263e-03 -1.4372851752161298e-03
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3 -8.2293181444702025e-03 -1.2926946755956580e-02 -4.0984684087231526e-03
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4 -3.7691559672827545e-03 -6.5727436126565286e-03 -1.1183447702477240e-03
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5 -1.1021393058885439e-02 -9.8909848370648083e-03 -2.8413942770682352e-03
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6 -3.9676421867697674e-02 4.6816949894224760e-02 3.7148621014876211e-02
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7 9.1057372865591753e-04 -1.0128576591025795e-02 -5.1567805812137879e-02
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8 7.9064819523862306e-03 -3.3506478635237690e-03 3.4557066595965268e-02
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9 1.5643732414084173e-03 3.7365718597172125e-03 1.5047128287408378e-02
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10 2.9201230978839865e-02 -2.9249253288638165e-02 -1.5018033840725952e-02
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11 -4.7837548086858278e-03 -3.7476576867801988e-03 -2.3461210747735017e-03
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12 2.2691604899250286e-03 -3.4766287463205091e-04 -3.0638559638336716e-03
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13 2.7524108097519047e-03 5.8172920420346171e-03 -7.9444854604175251e-04
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14 3.5242391705623136e-03 -5.7939413457956208e-03 -3.9473455124488044e-03
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15 -1.8552706489784355e-03 -5.8556732093022392e-03 6.2939676447533247e-03
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16 1.8681112813127045e-02 -1.3261876488936336e-02 -4.5638880990403745e-02
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17 -1.2896548250722183e-02 9.7532806974487893e-03 3.7296012357338384e-02
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18 -8.0065794849152119e-04 -8.6270473216451689e-04 -1.4483040697105679e-03
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19 1.2452390836177711e-03 -2.5061097118792130e-03 7.2998631009750618e-03
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20 3.5930060229590064e-03 3.6938860309242609e-03 3.2322732687903584e-03
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21 -1.4689220370648721e-03 -2.7352129763334656e-04 7.0581624213162688e-04
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22 -7.0694199254627624e-03 -4.2577148924886872e-03 2.8079117614129140e-04
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23 6.0446963117387039e-03 -1.4000131614805551e-03 2.5819754847001223e-03
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24 3.1926367903015851e-04 -9.9445664751400781e-04 1.4999996958302617e-04
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25 1.3789754516173812e-04 -4.4335894884620919e-03 -8.1808136724237357e-04
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26 2.0485904035224033e-03 2.7813358633828971e-03 4.3245727149209051e-03
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27 4.5604120292954369e-04 -1.0305523026882344e-03 2.1188058381008324e-04
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28 -6.2544520861855133e-03 1.4127711176149574e-03 -1.8429821884795954e-03
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29 6.4110631534415174e-04 3.1273432719600572e-03 3.7253671105653696e-03
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...
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