94 lines
5.3 KiB
YAML
94 lines
5.3 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:17:31 2022
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epsilon: 5e-14
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skip_tests:
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prerequisites: ! |
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atom full
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pair lj/class2
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pre_commands: ! ""
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post_commands: ! |
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pair_modify mix arithmetic
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input_file: in.fourmol
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pair_style: lj/class2 8.0
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pair_coeff: ! |
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1 1 0.02 2.5
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2 2 0.005 1.0
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2 4 0.005 0.5
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3 3 0.02 3.2
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4 4 0.015 3.1
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5 5 0.015 3.1
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extract: ! |
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epsilon 2
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sigma 2
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natoms: 29
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init_vdwl: 33.57606713236488
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init_coul: 0
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init_stress: ! |2-
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8.1987691502414791e+01 8.3009725941738679e+01 1.5303015406513060e+02 -2.2810640625844286e+01 4.9269726337367228e+00 1.9929429215282934e+01
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init_forces: ! |2
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1 -7.4224716595136930e-01 1.1039966637903220e+01 1.3192803117119254e+01
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2 6.2196993352719643e+00 5.1180909365072047e+00 -7.3191291855323790e+00
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3 -5.2128354087304896e+00 -1.5119425649552539e+01 -5.9194600664695827e+00
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4 -7.8031253456108729e-01 1.9854105069521086e-01 -5.5607240653088763e-01
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5 -2.5071207645748772e-01 -4.1735326061412181e-01 1.1386881203250789e+00
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6 -2.6763845886140444e+01 3.0000233276875015e+01 3.0840200618177771e+01
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7 1.3146595250629693e+00 -9.5140644165546107e+00 -5.0614914459078001e+01
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8 3.2549713175415609e+00 -2.7762068292887747e+00 1.3131159894943904e+01
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9 2.9164018147350808e+00 3.1476093995631271e+00 1.2918924512015295e+01
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10 1.7951917764181754e+01 -2.1109630406464284e+01 -6.0991340497915054e+00
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11 -2.1998915351044729e-01 -5.6884051186377560e-01 -9.1994196883010593e-01
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12 1.1666346243343124e+00 5.0845046363857860e-01 -4.2279211760813662e-01
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13 8.0963099917205650e-01 -3.2085687003540908e-01 -1.4993590980669824e-02
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14 -3.3098334670291890e-01 6.8298213141584935e-02 -8.6414900853471355e-01
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15 -9.6365852688070942e-03 8.4913621074359091e-01 2.9559121683046807e-01
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16 1.4571735448520343e+01 -1.0694059017152986e+01 -3.5937885131281753e+01
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17 -1.3873452534754520e+01 9.6104985445574638e+00 3.7138460556155835e+01
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18 -1.4189856841252090e-02 -2.4290749569986152e-02 2.0931813540153020e-02
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19 3.5856439527329567e-04 1.1471479094339663e-04 6.0296079948055602e-04
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20 -5.4851401081508055e-04 -5.4399509323722472e-04 8.4918767970835243e-05
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21 -2.9023276623248226e+00 -3.3588038110702407e+00 9.4690458306705292e+00
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22 -4.5445364188546238e+00 -1.1011297810562644e+00 -7.1302914280003078e+00
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23 7.4411712140978166e+00 4.4662879532240121e+00 -2.3325868461522181e+00
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24 1.6636712097318496e+00 -8.7861797065109304e+00 4.7580513771265291e+00
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25 -6.2956148793668847e+00 1.0134943324455639e+00 -5.2930751667879390e+00
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26 4.6254709418114475e+00 7.7666028149472792e+00 5.2259666775716429e-01
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27 1.9470947395789979e+00 -9.4718634154663608e+00 3.6661077043913615e+00
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28 -7.3682981937517198e+00 3.1669679119534848e+00 -4.9856163529580284e+00
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29 5.4261127187922513e+00 6.3089559593072444e+00 1.3167924699154427e+00
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run_vdwl: 33.55355841087158
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run_coul: 0
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run_stress: ! |2-
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8.2178916463120643e+01 8.3101853054825369e+01 1.5253160065343116e+02 -2.2684668843204484e+01 4.9830146128102255e+00 1.9995112924898351e+01
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run_forces: ! |2
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1 -7.2028355945649480e-01 1.1036549345644323e+01 1.3157243617301344e+01
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2 6.2093310988605763e+00 5.1196766529404618e+00 -7.2813480706568106e+00
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3 -5.2293300740619584e+00 -1.5116479750108223e+01 -5.9209169039558960e+00
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4 -7.7618515472930638e-01 1.9667841841257760e-01 -5.5451181336240807e-01
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5 -2.5006105409056872e-01 -4.1663873050592765e-01 1.1358987907979552e+00
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6 -2.6624626203592950e+01 2.9861540361823693e+01 3.0527545110834630e+01
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7 1.3052302825638467e+00 -9.4624984132129661e+00 -5.0192244037044020e+01
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8 3.0891327626963356e+00 -2.6310455642542521e+00 1.3084432187441275e+01
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9 2.9098330482182133e+00 3.1257033352499906e+00 1.2874569513155064e+01
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10 1.7996486933927695e+01 -2.1155657220543489e+01 -6.1259079404840344e+00
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11 -2.1725888811295199e-01 -5.6177052090214696e-01 -9.0825143496418992e-01
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12 1.1665969664226503e+00 5.0471072166941133e-01 -4.3331505242688978e-01
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13 8.0639630627499503e-01 -3.1793111587656048e-01 -1.4753250225777290e-02
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14 -3.2779372179727351e-01 6.6432087506937590e-02 -8.5563614458572157e-01
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15 -1.1251102741667329e-02 8.5090888940413900e-01 2.9786217570029622e-01
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16 1.4569217024149671e+01 -1.0709121613330563e+01 -3.5959796379479897e+01
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17 -1.3873793122551177e+01 9.6293305117690657e+00 3.7156476780961249e+01
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18 -1.4193755176748280e-02 -2.4295184465282348e-02 2.0939414445256748e-02
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19 3.5311531721400992e-04 1.1014273739151982e-04 6.0258710234401046e-04
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20 -5.4171383128375807e-04 -5.3829164384553579e-04 8.5454641935657814e-05
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21 -2.9348404035675384e+00 -3.3629708681255250e+00 9.5082011225205783e+00
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22 -4.5796721637134112e+00 -1.1179745792018687e+00 -7.1600877071354123e+00
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23 7.5088182456340435e+00 4.4873035922750368e+00 -2.3419437904030640e+00
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24 1.7350669904393381e+00 -8.9101894582033481e+00 4.8541316198522777e+00
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25 -6.4355930032282149e+00 1.0216155540922900e+00 -5.4123600303272603e+00
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26 4.6940518952166315e+00 7.8824915761811472e+00 5.4579976094828442e-01
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27 1.9819335744719364e+00 -9.5203132550551288e+00 3.6747442671572164e+00
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28 -7.4224378958873913e+00 3.1858170630334715e+00 -5.0121244255220603e+00
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29 5.4454135723457959e+00 6.3385563126891906e+00 1.3346645777137225e+00
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...
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