forked from lijiext/lammps
92 lines
5.3 KiB
YAML
92 lines
5.3 KiB
YAML
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---
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lammps_version: 21 Jul 2020
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date_generated: Sat Aug 1 20:26:38 202
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epsilon: 5e-14
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prerequisites: ! |
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atom full
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pair gauss
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pre_commands: ! ""
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post_commands: ! |
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pair_modify mix geometric
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input_file: in.fourmol
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pair_style: gauss 8.0
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pair_coeff: ! |
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1 1 0.02 0.176
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2 2 0.005 1.1
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2 4 0.005 4.4
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3 3 0.02 0.107421875
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4 4 0.015 0.114464099895942
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5 5 0.015 0.114464099895942
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extract: ! |
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a 2
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natoms: 29
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init_vdwl: -0.386420923215596
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init_coul: 0
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init_stress: ! |-
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-2.2163698035273618e-01 -2.4625537112111151e-01 -2.1305188258578470e-01 6.1866130132872003e-02 6.6571531323592207e-03 2.4462489698253043e-02
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init_forces: ! |2
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1 6.6420790881819135e-03 -2.2656352315504419e-02 -1.1151371492916272e-02
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2 -4.2811279269361156e-03 -6.1319457093740913e-03 3.5655172207420469e-03
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3 1.4122450625899436e-02 -6.4669361374405238e-03 -3.4547856578885819e-03
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4 9.2022857012287029e-03 -9.6636513433784451e-04 5.6358203169252627e-03
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5 4.8130601322131554e-03 3.8754733051119977e-03 -9.5295063547545852e-03
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6 1.1694684866979214e-02 -1.1545676479204194e-04 8.9573160065516636e-03
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7 9.2903486979032928e-03 2.0412909476071818e-03 2.0895988031881762e-02
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8 8.2241496648224888e-03 3.2282787725485093e-03 -5.5984923599097887e-03
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9 -9.1025802092398352e-04 -2.9695228458060277e-03 -1.1310732844631449e-02
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10 -3.3216915418810807e-03 1.5165769941583293e-02 -1.2109299141022656e-03
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11 2.8660819158744734e-03 8.4275110632676224e-03 9.5049639732687780e-03
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12 -2.2598101552834836e-02 -4.9601916039375389e-03 8.4003031140324341e-03
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13 -9.4516726881566388e-03 1.4305285400726016e-03 1.5058333996407797e-03
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14 -3.4864885985541323e-04 -1.8689531090578431e-03 1.0873765307790662e-02
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15 -4.3507528925587919e-03 -9.8039134533324957e-03 -1.2974821049077257e-03
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16 -1.1020969725836332e-02 1.9784791088106480e-02 -1.1275809663597147e-02
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17 -3.3419871860029715e-03 8.2289097839403427e-03 -1.8738857919511739e-02
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18 -4.3521806872305014e-03 -7.8656826681131678e-03 6.5687503046006051e-03
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19 9.2492265214090606e-04 7.1711662533072390e-04 5.6458533331792311e-04
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20 -1.0085043451939246e-03 -9.3005491274762285e-04 5.0547579022850204e-05
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21 -1.1667863590836469e-03 4.2902548011202451e-03 -2.0499762074924696e-03
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22 3.1557118123179237e-03 9.5184863190457439e-04 3.9782856889301653e-03
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23 -4.4281270696133268e-03 -2.5346995221498434e-03 7.5785922268409691e-04
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24 -3.0622009464357529e-03 1.9851728054262412e-03 -6.5546361368900791e-03
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25 3.7063223755402488e-03 -2.7523325480129519e-04 2.6231087574901247e-03
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26 -2.9538296443943910e-03 -4.1309366766066275e-03 -6.6793595531402768e-04
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27 1.3703266730383692e-03 6.2247400367154799e-03 -2.6349027873549895e-03
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28 4.1766990025931270e-03 -1.2043760854333907e-03 2.6647558305012602e-03
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29 -3.5922837617955406e-03 -3.4710661493005325e-03 -1.0719806881093012e-03
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run_vdwl: -0.385719521571276
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run_coul: 0
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run_stress: ! |-
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-2.2127965562428206e-01 -2.4542254865102489e-01 -2.1311997533750865e-01 6.1590688961780077e-02 6.4710641726297407e-03 2.3860454991976896e-02
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run_forces: ! |2
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1 6.6339333601653496e-03 -2.2524710536472679e-02 -1.1066345716895123e-02
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2 -4.2961292258735032e-03 -6.1061479512316179e-03 3.4551164581031772e-03
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3 1.4098065137618113e-02 -6.5678509183120749e-03 -3.4500687443776165e-03
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4 9.1297675704199062e-03 -9.2076983650763843e-04 5.6840784353467486e-03
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5 4.8219769409920893e-03 3.8775965045406420e-03 -9.4999301521243983e-03
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6 1.1609395172886160e-02 -1.6632611491897907e-04 8.8250864738019970e-03
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7 9.2908574507960771e-03 2.0985971946703226e-03 2.0875679703349952e-02
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8 8.2759269711901937e-03 3.2662972774544475e-03 -5.5734651879111030e-03
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9 -8.6095270639503178e-04 -2.9570902523862082e-03 -1.1304425504033978e-02
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10 -3.3641016068010651e-03 1.5129181364746619e-02 -1.1518357751169970e-03
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11 2.8587329807512056e-03 8.3847827232913473e-03 9.4470919859432449e-03
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12 -2.2597109016745633e-02 -4.9138934453695823e-03 8.5228034828072150e-03
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13 -9.3773477120218055e-03 1.3383307270982115e-03 1.4498073944369861e-03
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14 -3.2078148525200705e-04 -1.7694120286299623e-03 1.0809373712305968e-02
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15 -4.3466909449344617e-03 -9.8479849482436283e-03 -1.3508873267368364e-03
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16 -1.0974266662518333e-02 1.9734995902988880e-02 -1.1223816880544343e-02
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17 -3.3460215145044428e-03 8.1754449563126684e-03 -1.8717672604331326e-02
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18 -4.4353904552827620e-03 -7.9518043425390473e-03 6.6190908651599786e-03
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19 8.6941905763071418e-04 6.7650975132080727e-04 5.6027618284191876e-04
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20 -8.7479291857212624e-04 -8.1183654654835304e-04 2.8482497810329193e-05
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21 -1.1799787391022290e-03 4.1795656349224598e-03 -1.9487781014492240e-03
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22 3.1900249662174147e-03 9.9110559625285627e-04 3.9154102410000361e-03
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23 -4.4537086142730992e-03 -2.4503511342288857e-03 7.2603134815082612e-04
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24 -3.0597697342257743e-03 1.8858645847803469e-03 -6.4766291832782374e-03
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25 3.7186580773971665e-03 -1.6137182737049823e-04 2.6515841867995930e-03
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26 -2.9661843277505790e-03 -4.1377685212392670e-03 -7.6528608606584066e-04
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27 1.3269926264425885e-03 6.2138292007353785e-03 -2.5379560415173348e-03
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28 4.2062291078341146e-03 -1.1839109861043232e-03 2.6401605387391131e-03
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29 -3.5767537560882274e-03 -3.4808720290122512e-03 -1.1429762022147198e-03
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...
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