79 lines
4.8 KiB
YAML
79 lines
4.8 KiB
YAML
---
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lammps_version: 17 Apr 2024
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tags: generated
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date_generated: Fri Jun 7 22:27:03 2024
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epsilon: 5e-13
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skip_tests:
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prerequisites: ! |
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atom full
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fix nve
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fix langevin
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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 langevin 1.0 1.1 100.0 12345
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input_file: in.fourmol
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natoms: 29
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global_scalar: 0
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run_pos: ! |2
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1 -2.7055090313586694e-01 2.4910966590147563e+00 -1.6705294560963727e-01
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2 3.0987079845412696e-01 2.9610839877805746e+00 -8.5459524325379732e-01
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3 -7.0386996646823097e-01 1.2305855748566847e+00 -6.2773437192538017e-01
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4 -1.5818593211402618e+00 1.4838423312330078e+00 -1.2538438852110476e+00
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5 -9.0689661365423446e-01 9.2663447672189947e-01 3.9957898638888245e-01
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6 2.4854012545460827e-01 2.8271374005055028e-01 -1.2317017799278256e+00
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7 3.4147739548587563e-01 -2.2556078859787890e-02 -2.5288632292033428e+00
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8 1.1742427515980891e+00 -4.8866124257490434e-01 -6.3798491385998712e-01
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9 1.3801252262364310e+00 -2.5253267058355489e-01 2.8355956271130822e-01
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10 2.0508183581623944e+00 -1.4601189411076587e+00 -9.8314965328670689e-01
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11 1.7878407390541606e+00 -1.9921666470548631e+00 -1.8891007055273996e+00
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12 3.0061622062747184e+00 -4.9015488428157677e-01 -1.6231171725731901e+00
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13 4.0515168414104252e+00 -8.9210824412751411e-01 -1.6398528105876284e+00
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14 2.6065725097550789e+00 -4.1788302509622638e-01 -2.6632647823763125e+00
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15 2.9697195566757086e+00 5.5433633101121271e-01 -1.2341714450953176e+00
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16 2.6745714485471903e+00 -2.4123166330226682e+00 -2.3162241021634934e-02
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17 2.2153906776153747e+00 -2.0898230225230767e+00 1.1960681630772538e+00
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18 2.1369701704125093e+00 3.0158507413625451e+00 -3.5179348337241887e+00
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19 1.5355837136083810e+00 2.6255292355369164e+00 -4.2353987779880198e+00
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20 2.7727573005679180e+00 3.6923910449611483e+00 -3.9330842459137045e+00
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21 4.9040128073304654e+00 -4.0752348173078365e+00 -3.6210314710024090e+00
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22 4.3582355554443142e+00 -4.2126119427292243e+00 -4.4612844196322596e+00
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23 5.7439382849314944e+00 -3.5821957939280122e+00 -3.8766361295943339e+00
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24 2.0689243582474348e+00 3.1513346907267272e+00 3.1550389754914847e+00
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25 1.3045351331590089e+00 3.2665125705889064e+00 2.5111855257625630e+00
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26 2.5809237402718868e+00 4.0117602605486491e+00 3.2212060529099542e+00
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27 -1.9611343130365799e+00 -4.3563411931354077e+00 2.1098293115504485e+00
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28 -2.7473562684511776e+00 -4.0200819932377945e+00 1.5830052163432786e+00
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29 -1.3126000191353682e+00 -3.5962518039479119e+00 2.2746342468732652e+00
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run_vel: ! |2
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1 8.0705478931425330e-03 1.6362107862876427e-02 4.7071709463330225e-03
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2 5.3483173500779215e-03 5.0331181951084958e-03 -1.3704289056370228e-03
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3 -8.0984877445739335e-03 -1.2820946112635222e-02 -4.1086678354937305e-03
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4 -3.7765994866665142e-03 -6.4817253165251783e-03 -1.0468592577407556e-03
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5 -1.0790465934218339e-02 -9.7470437416945794e-03 -2.8026335267293105e-03
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6 -3.9320548199141152e-02 4.6262665015138621e-02 3.6793194086275210e-02
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7 9.6474427098401660e-04 -1.0059528342024048e-02 -5.1039868651214647e-02
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8 7.7643837629280408e-03 -3.3631837407687190e-03 3.4288095030425715e-02
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9 1.6741942981952772e-03 3.8830943745192287e-03 1.5038959617973389e-02
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10 2.8846164965533303e-02 -2.8874511110636991e-02 -1.4916758392991759e-02
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11 -4.6610686500751283e-03 -3.7039967441697855e-03 -2.2691266703544831e-03
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12 2.1164606628449934e-03 -3.4220822539309897e-04 -2.9721139435000179e-03
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13 2.7675842744650770e-03 5.7412365998513537e-03 -6.8769832313210846e-04
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14 3.4050329464101669e-03 -5.7630361445629198e-03 -3.8157038373787307e-03
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15 -1.7692894993641629e-03 -5.7003277137216909e-03 6.2432114728394076e-03
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16 1.8497889640999712e-02 -1.3084756861649369e-02 -4.5242340837107285e-02
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17 -1.2865930240855061e-02 9.6841909241713632e-03 3.6929177657810584e-02
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18 -8.0065795034411913e-04 -8.6270474212220023e-04 -1.4483040678039620e-03
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19 1.2452390826788078e-03 -2.5061097143551331e-03 7.2998631016558766e-03
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20 3.5930060229653537e-03 3.6938860309789546e-03 3.2322732681250134e-03
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21 -1.4689220119975671e-03 -2.7352132579288148e-04 7.0581620967593022e-04
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22 -7.0694199249148144e-03 -4.2577148937079368e-03 2.8079117393182962e-04
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23 6.0446963135573507e-03 -1.4000131625487825e-03 2.5819754828602225e-03
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24 3.1926369083520970e-04 -9.9445664574012165e-04 1.4999998936213708e-04
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25 1.3789756606877334e-04 -4.4335894794112684e-03 -8.1808132686606516e-04
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26 2.0485904052219830e-03 2.7813358642201072e-03 4.3245727170167060e-03
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27 4.5604120224184493e-04 -1.0305523011183196e-03 2.1188057828807350e-04
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28 -6.2544520858559939e-03 1.4127711179204101e-03 -1.8429821887785932e-03
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29 6.4110631663490928e-04 3.1273432727030488e-03 3.7253671094343694e-03
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...
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