109 lines
5.6 KiB
YAML
109 lines
5.6 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:08:52 2021
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epsilon: 5e-14
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prerequisites: ! |
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atom full
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pair lj/sdk
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pre_commands: ! |
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variable write_data_pair index ij
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post_commands: ! ""
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input_file: in.fourmol
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pair_style: lj/sdk 8.0
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pair_coeff: ! |
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1 1 lj9_6 0.02 2.5
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1 2 lj9_6 0.01 1.58114
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1 3 lj9_6 0.02 2.82843
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1 4 lj9_6 0.0173205 2.78388
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1 5 lj9_6 0.0173205 2.78388
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2 2 lj12_4 0.005 1.0
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2 3 lj12_4 0.01 1.78885
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2 4 lj12_4 0.005 0.5
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2 5 lj12_4 0.00866025 1.76068 8
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3 3 lj12_6 0.02 3.2 8
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3 4 lj12_6 0.0173205 3.1496 8
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3 5 lj12_6 0.0173205 3.1496 8
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4 4 lj9_6 0.015 3.1 8
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4 5 lj9_6 0.015 3.1 8
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5 5 lj9_6 0.015 3.1 8
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extract: ! |
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epsilon 2
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sigma 2
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lj_type 2
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lj1 2
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lj2 2
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lj3 2
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lj4 2
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rminsq 2
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emin 2
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natoms: 29
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init_vdwl: 96.7065789710194
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init_coul: 0
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init_stress: ! |2-
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2.3854236485731590e+02 2.4513069038883856e+02 4.7854108119193683e+02 -8.0187661332063271e+01 1.8589638688400608e+01 5.5399542784407586e+01
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init_forces: ! |2
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1 1.4893527203025561e+00 3.6832180727660635e+01 3.5745016025597735e+01
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2 1.5048571566748896e+01 1.2377400245144598e+01 -1.7712118748431124e+01
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3 -1.8455041948264078e+01 -4.5849672420401610e+01 -1.6586107664401677e+01
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4 -8.0453865106557376e-01 2.2112386558928346e-01 -5.7314887658809377e-01
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5 -2.4067080945029648e-01 -3.9420125495509639e-01 1.1908767037619317e+00
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6 -8.1047323068092368e+01 9.1497453068108584e+01 9.7606893306071996e+01
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7 -2.1987742100583532e+00 -2.6176805653320589e+01 -1.7174725624516873e+02
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8 1.7077877112817703e+01 -1.0155613672080019e+01 5.9006490346618406e+01
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9 7.5242027576392072e+00 8.1064928906571776e+00 3.3293322324268395e+01
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10 5.3110265640685483e+01 -6.5441230623766572e+01 -2.0582666483202477e+01
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11 -2.3453122312710822e-01 -5.8471994052502863e-01 -9.6287105240873505e-01
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12 5.4642931063360480e+00 3.4209002491834308e+00 -3.0156047362745282e+00
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13 8.4638642643929307e-01 -3.3950858667714845e-01 -1.3672306917169438e-02
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14 -3.5780123670578307e-01 6.9753932649352757e-02 -8.9971702718051227e-01
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15 -3.3771187006138563e-02 8.8137135884262052e-01 3.1800698638494890e-01
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16 4.5995128223087008e+01 -3.4090507636025919e+01 -1.1186165877196945e+02
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17 -4.3151095523590300e+01 2.9650078824789027e+01 1.1677676172889474e+02
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18 -1.7581496715876659e-02 -3.2393601472497521e-02 3.1729713356980480e-02
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19 5.5668818003267503e-04 -1.7906049612783137e-04 2.0485332851052640e-03
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20 -1.3211036940032055e-03 -1.3567169593047420e-03 5.8004008845083930e-04
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21 -7.5226653799798751e+00 -8.5555637367404849e+00 2.3726260209267195e+01
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22 -1.1346808810359954e+01 -2.7492619680193084e+00 -1.7802361886610473e+01
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23 1.8857430067451023e+01 1.1318565813439067e+01 -5.9109507474639607e+00
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24 3.8339031436483491e+00 -2.2245868377874128e+01 1.1759330448132902e+01
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25 -1.5592782884733511e+01 2.5091882259120077e+00 -1.3110614332260294e+01
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26 1.1746944015206967e+01 1.9724055118984033e+01 1.3270838404048335e+00
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27 5.4452027737546072e+00 -2.3829292146895021e+01 9.5314145895722433e+00
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28 -1.8937124096490784e+01 8.1392940248192893e+00 -1.2813499842672824e+01
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29 1.3501717387036802e+01 1.5698317050429724e+01 3.2764339258442270e+00
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run_vdwl: 96.4078276545056
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run_coul: 0
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run_stress: ! |2-
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2.3882078825593069e+02 2.4514690319818953e+02 4.7570129095250257e+02 -7.9694877750512205e+01 1.8767838175742067e+01 5.5428941470529864e+01
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run_forces: ! |2
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1 1.5664848962423554e+00 3.6792896090376161e+01 3.5595994354486024e+01
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2 1.4985828112752897e+01 1.2348763878366595e+01 -1.7578052249472016e+01
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3 -1.8481240381848338e+01 -4.5774542206181074e+01 -1.6567606455454335e+01
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4 -8.0032988110181813e-01 2.1915399902309440e-01 -5.7160759564399222e-01
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5 -2.3991665834913181e-01 -3.9337242658184912e-01 1.1878688255013135e+00
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6 -8.0496149802561419e+01 9.0869238506243093e+01 9.6107460316209014e+01
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7 -2.1944679180868203e+00 -2.5933838742693958e+01 -1.6973370595253942e+02
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8 1.6506757109804209e+01 -9.6752577307307703e+00 5.8709458670876629e+01
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9 7.4922593827105626e+00 8.0356490220018628e+00 3.3113602286416700e+01
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10 5.3176855115087804e+01 -6.5485335456193695e+01 -2.0626064068220355e+01
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11 -2.3177698492715690e-01 -5.7729152820357887e-01 -9.5069402064952779e-01
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12 5.4588425083462360e+00 3.4144623077681988e+00 -3.0256581879169993e+00
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13 8.4287591776380910e-01 -3.3638409934758418e-01 -1.3422800863955713e-02
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14 -3.5425783113460918e-01 6.7754887547925316e-02 -8.9035908757652937e-01
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15 -3.5671644034407181e-02 8.8327622990313359e-01 3.2051095907038979e-01
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16 4.5837487652469434e+01 -3.4034630372676780e+01 -1.1152549699248610e+02
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17 -4.3001047362779360e+01 2.9603935805467692e+01 1.1643030180944059e+02
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18 -1.7581461994463577e-02 -3.2389430110425915e-02 3.1737209713517275e-02
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19 5.4868175235251761e-04 -1.8599377728544190e-04 2.0500116666288693e-03
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20 -1.3106855416156785e-03 -1.3476888269991945e-03 5.7956299125904104e-04
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21 -7.6151608866207638e+00 -8.5717643349095880e+00 2.3825798016638498e+01
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22 -1.1432989941482161e+01 -2.7907588809382999e+00 -1.7875305137668455e+01
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23 1.9036102717245900e+01 1.1376271886494386e+01 -5.9375402892665452e+00
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24 4.0521573827736672e+00 -2.2621475804189028e+01 1.2055560139380747e+01
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25 -1.6013773262174137e+01 2.5416783035032937e+00 -1.3468758706060497e+01
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26 1.1949679351584987e+01 2.0067175781516866e+01 1.3889991330228972e+00
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27 5.5398232081244032e+00 -2.3947219577490479e+01 9.5559147519353722e+00
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28 -1.9075290407310298e+01 8.1879779168539706e+00 -1.2881149482252750e+01
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29 1.3545263073287861e+01 1.5767559657785107e+01 3.3195849787219087e+00
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...
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