86 lines
5.2 KiB
YAML
86 lines
5.2 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:08:44 2021
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epsilon: 5e-13
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prerequisites: ! |
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atom full
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pair coul/wolf
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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: coul/wolf 0.25 8.0
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pair_coeff: ! |
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* *
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extract: ! ""
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natoms: 29
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init_vdwl: 0
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init_coul: -115.714526063965
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init_stress: ! |-
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-2.3416595596547022e+01 -4.4252787696446617e+01 -4.0981314239288494e+01 5.0914497780301016e+00 -6.2469109919454260e+00 1.0436684921508713e+01
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init_forces: ! |2
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1 2.5252309084172211e+00 -3.7481986034257825e-01 5.3263335788266863e-01
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2 -1.4002378760474032e-01 -3.0237031006665815e+00 -1.4873582787723174e+00
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3 1.1434624090020194e-03 -8.8562782685420685e-02 3.0402679184736804e-02
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4 -2.5219508114027962e-02 3.0310005669422588e-02 -2.9769471116771584e-01
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5 -4.8954268445042148e-01 7.0567113652284441e-01 -1.0180384209399529e-01
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6 1.7378140542159675e+00 -3.6599205595923792e+00 -3.0956269427019958e+00
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7 -2.4818968181975862e-01 6.9671533016822651e-01 4.1506393779208679e+00
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8 -1.6279293066001943e+00 4.2103874675005155e+00 2.7079618498011793e+00
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9 1.7272355952635525e+00 -5.6447358806408108e+00 1.3872723339190312e+00
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10 -2.6059713457083850e-01 4.0374185429067017e-01 -2.6882099207553800e-01
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11 -9.3452448349417994e-01 1.0981237521968457e+00 -6.2048553564897668e-01
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12 3.0289826129999251e+00 -7.0584580029241906e-01 1.5673630633711033e+00
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13 -1.1409078924532294e-01 4.6160430769510798e-02 -2.0281260582592886e-01
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14 -1.1259273048329435e+00 4.2835889373256159e-01 -1.2316891451735634e-01
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15 3.0417009463373074e-01 -1.4761756270165860e-01 -1.0573169450028361e+00
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16 -7.8395162694868326e-01 -3.8508426817838448e-01 2.0787806339840498e+00
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17 -2.4462793635450022e+00 6.0431697040872390e+00 -7.0212700907570342e+00
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18 5.6629318148661112e-01 5.5114612040011668e+00 -8.5038363934309587e+00
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19 1.9223425539351890e+00 -1.0874851543897885e+00 5.9213880762768039e+00
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20 -2.9948854058759431e+00 -4.2795408610374466e+00 4.4740102272852482e+00
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21 1.9112435015929843e+00 4.8417348779279648e+00 -9.3759522910471844e+00
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22 1.7853319018737948e+00 -7.3560052485583416e-01 6.1914724533310954e+00
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23 -4.1653937176448439e+00 -3.6136153156098403e+00 3.7414627253352979e+00
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24 -1.6528925801185004e+00 1.0024300984753523e+01 -5.3938595359487440e+00
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25 3.1365451436229903e+00 -3.3071655281598691e+00 3.5918668037720147e+00
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26 -2.0441080320328044e+00 -6.9490957133144571e+00 1.1823314230112207e+00
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27 -2.3002585022461259e+00 1.0948934475155648e+01 -4.0945237842367632e+00
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28 4.4993726667977505e+00 -4.6997287550738651e+00 3.7669799595142255e+00
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29 -1.7918917681043876e+00 -6.2865484492348012e+00 3.1996589863779817e-01
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run_vdwl: 0
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run_coul: -115.769113007043
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run_stress: ! |-
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-2.3519451591948346e+01 -4.4269900044019352e+01 -4.0933115596461185e+01 5.0512455245215024e+00 -6.3318043371823549e+00 1.0364967781882934e+01
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run_forces: ! |2
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1 2.5258946173516779e+00 -3.7288518169560009e-01 5.3514177027598298e-01
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2 -1.4715545408270148e-01 -3.0264574124754033e+00 -1.4894445493806217e+00
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3 1.0500390574150736e-03 -8.8875049027054814e-02 3.0280760123272236e-02
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4 -2.4189379124307187e-02 3.0252742144844740e-02 -2.9826010992109114e-01
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5 -4.8867941094417855e-01 7.0581218051020234e-01 -1.0225794667203067e-01
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6 1.7338103026781466e+00 -3.6553504352471182e+00 -3.0871817746687089e+00
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7 -2.4591949705749722e-01 6.9285573075088747e-01 4.1380368669371013e+00
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8 -1.6193029647498256e+00 4.2062769598680880e+00 2.7079646597699227e+00
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9 1.7251180544160765e+00 -5.6500639093108367e+00 1.3947895607866703e+00
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10 -2.6093154854977652e-01 4.0329339910642592e-01 -2.6964125221098018e-01
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11 -9.3431501443295562e-01 1.0985193660815762e+00 -6.1888106474593496e-01
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12 3.0287023600695879e+00 -7.0433884248093270e-01 1.5692006774271818e+00
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13 -1.1503753462631820e-01 4.5047007437605889e-02 -2.0284266108139365e-01
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14 -1.1262747615470290e+00 4.2950858049025109e-01 -1.2226347643254003e-01
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15 3.0586177111686119e-01 -1.4976352243802399e-01 -1.0601736345371104e+00
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16 -7.8459903507755857e-01 -3.8543367152004171e-01 2.0794197223712256e+00
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17 -2.4480109848719396e+00 6.0527092793793438e+00 -7.0277116770798056e+00
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18 5.1790759961983357e-01 5.4622818990979116e+00 -8.4646445525226994e+00
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19 1.9595783860640854e+00 -1.0576972141958818e+00 5.9364845403361928e+00
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20 -2.9825701578035031e+00 -4.2593805399508611e+00 4.4199963469455579e+00
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21 1.9207734206997651e+00 4.8208755188061545e+00 -9.3758477661719208e+00
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22 1.8104585031930387e+00 -7.1506586437848596e-01 6.1985009569166687e+00
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23 -4.1994250069900838e+00 -3.6148387253329828e+00 3.7335943463573038e+00
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24 -1.6771706051867461e+00 1.0048010794669619e+01 -5.4155107883397040e+00
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25 3.1768050750067891e+00 -3.3033380107108909e+00 3.6279721117024319e+00
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26 -2.0583074007305582e+00 -6.9742470044044724e+00 1.1712086943398961e+00
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27 -2.3176869767772779e+00 1.0965677277242001e+01 -4.0813748034761499e+00
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28 4.5181241679075521e+00 -4.7061579173489960e+00 3.7671014420833107e+00
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29 -1.7945085646285721e+00 -6.2972274350673265e+00 3.0634360086797174e-01
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...
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