100 lines
5.5 KiB
YAML
100 lines
5.5 KiB
YAML
---
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lammps_version: 8 Apr 2021
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date_generated: Mon Apr 19 08:49:07 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/cut
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pair lj96/cut
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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pair_style: hybrid lj/cut 8.0 lj96/cut 8.0
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pair_coeff: ! |
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1 1 lj/cut 0.02 2.5 8
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1 2 lj/cut 0.01 1.75 8
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1 3 lj/cut 0.02 2.85 8
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1 4 lj/cut 0.0173205 2.8 8
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1 5 none
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2 2 lj/cut 0.005 1 8
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2 3 lj/cut 0.01 2.1 8
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2 4 lj96/cut 0.005 0.5 8
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2 5 lj96/cut 0.00866025 2.05 8
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3 3 lj96/cut 0.02 3.2 8
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3 4 lj96/cut 0.0173205 3.15 8
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3 5 lj96/cut 0.0173205 3.15 8
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4 4 lj96/cut 0.015 3.1 8
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4 5 none
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5 5 lj96/cut 0.015 3.1 8
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extract: ! ""
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natoms: 29
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init_vdwl: 652.4450882982227
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init_coul: 0
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init_stress: ! |2-
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1.6199549089538609e+03 1.8652222871458566e+03 4.3555170935393007e+03 -9.5632547516887212e+02 -2.2845869578774162e+02 6.9982627975055175e+02
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init_forces: ! |2
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1 -2.3333467289742931e+01 2.6993142283476851e+02 3.3272495963292283e+02
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2 1.5828552013445056e+02 1.3025008546972211e+02 -1.8629688302475225e+02
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3 -1.3529016849461223e+02 -3.8704356552446848e+02 -1.4569166096697677e+02
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4 -7.8711116846129050e+00 2.1350517679284451e+00 -5.5954561911890046e+00
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5 -2.5177006460693390e+00 -4.0521653208614632e+00 1.2152678277353530e+01
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6 -8.3190697480339566e+02 9.6394156556954056e+02 1.1509082485986419e+03
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7 6.4961865086373535e+01 -3.3998877273576284e+02 -1.7032949977108992e+03
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8 1.3800067755917669e+02 -1.0575764259058835e+02 3.8568183849544192e+02
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9 7.9156940582018805e+01 8.5272978047670051e+01 3.5032172427046436e+02
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10 5.3118723340662132e+02 -6.1040797933322176e+02 -1.8355763882870201e+02
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11 -2.3531003777844695e+00 -5.9077049537176469e+00 -9.6590265504356907e+00
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12 1.7525454559786660e+01 1.0636445740481784e+01 -7.9240149067722738e+00
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13 8.0985903919880737e+00 -3.2096212808671210e+00 -1.4884740337815178e-01
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14 -3.3853022166233191e+00 6.8640988271648729e-01 -8.7507072432538457e+00
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15 -2.0454983537269980e-01 8.4846157143527687e+00 3.0131531921339136e+00
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16 4.6326233922126522e+02 -3.3087556531781973e+02 -1.1892999860848122e+03
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17 -4.5359533332836713e+02 3.1593155242296575e+02 1.2054040116538242e+03
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18 -1.2313292578060062e-02 -2.5378393942268991e-02 2.2968315649798128e-02
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19 3.0439100375925543e-04 -2.4779478988349023e-04 1.7258398467618651e-03
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20 -9.8045055969651082e-04 -1.0028949153285463e-03 3.5715001758946177e-04
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21 -5.7186294103147572e+00 -6.6344147796080684e+00 1.8654007864095536e+01
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22 -8.9567671655515344e+00 -2.1701845330290590e+00 -1.4052631842883260e+01
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23 1.4673371058172327e+01 8.8071981142288021e+00 -4.5994772330864269e+00
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24 3.2769508891728725e+00 -1.7316771489185900e+01 9.3887574366841235e+00
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25 -1.2406052232816045e+01 1.9955673026898786e+00 -1.0432202322872895e+01
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26 9.1216838958879958e+00 1.5316110435596807e+01 1.0304939537049307e+00
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27 3.8455233865293490e+00 -1.8678583225803411e+01 7.2399697763695485e+00
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28 -1.4536949587460585e+01 6.2480560831561052e+00 -9.8361741655762192e+00
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29 1.0692946253413785e+01 1.2432540782763471e+01 2.5948100184389560e+00
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run_vdwl: 624.1198434527859
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run_coul: 0
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run_stress: ! |2-
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1.5811055300513408e+03 1.8260026652593124e+03 4.0928122296059910e+03 -9.3274940961565028e+02 -2.0869586127604293e+02 6.5975565836651401e+02
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run_forces: ! |2
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1 -2.0299545735132892e+01 2.6684807204226053e+02 3.2358468359237850e+02
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2 1.5298613010577799e+02 1.2596515036763115e+02 -1.7961295708782035e+02
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3 -1.3353752998744326e+02 -3.7923796991710333e+02 -1.4292028045209116e+02
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4 -7.8374742335759366e+00 2.1276610876297597e+00 -5.5845047399918775e+00
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5 -2.5014507165598512e+00 -4.0250273077928105e+00 1.2103486006755219e+01
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6 -8.0709614974024726e+02 9.2196952917801661e+02 1.0273844835710092e+03
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7 6.2368964790102126e+01 -3.1505972760991460e+02 -1.5609074758304780e+03
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8 1.2853739032019485e+02 -9.7465044500250556e+01 3.7497119240743029e+02
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9 7.6715909814250395e+01 8.2459997325499288e+01 3.3929722449258207e+02
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10 5.2123917690492942e+02 -5.9914969452129674e+02 -1.8122078898785443e+02
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11 -2.3573941156945706e+00 -5.8616368783617920e+00 -9.6049336125719105e+00
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12 1.7502383808896312e+01 1.0630235744520755e+01 -8.0588289450962680e+00
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13 8.0529802801748964e+00 -3.1754616291151323e+00 -1.4606677296755816e-01
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14 -3.3416363973176253e+00 6.6497430894639287e-01 -8.6345016037082427e+00
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15 -2.2253805990966902e-01 8.5025662406844038e+00 3.0369660480415672e+00
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16 4.3476506269170443e+02 -3.1171159958023998e+02 -1.1135242200065077e+03
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17 -4.2495337371832613e+02 2.9654505216420324e+02 1.1298239214745126e+03
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18 -1.2304275579819248e-02 -2.5351950229154721e-02 2.2962838569349546e-02
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19 2.9523284665120854e-04 -2.5507040924857842e-04 1.7263527188201720e-03
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20 -9.6972071754998339e-04 -9.9365617456234753e-04 3.5770286471788313e-04
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21 -5.7779283683910396e+00 -6.6373783567402054e+00 1.8717023177597437e+01
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22 -9.0188479017520962e+00 -2.2015411814231656e+00 -1.4100630927846634e+01
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23 1.4794749299535622e+01 8.8415202426425061e+00 -4.6144921197234865e+00
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24 3.4171983592341331e+00 -1.7549081284618467e+01 9.5729670271818517e+00
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25 -1.2674530181010821e+01 2.0106979870159911e+00 -1.0661184439552951e+01
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26 9.2499114441813344e+00 1.5533293107821931e+01 1.0752648395769842e+00
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27 3.9098603108147572e+00 -1.8759688298395208e+01 7.2506773670471274e+00
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28 -1.4631015477945336e+01 6.2801033491768763e+00 -9.8799560206646078e+00
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29 1.0722675266961424e+01 1.2481598596015642e+01 2.6278846486097209e+00
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...
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