103 lines
6.0 KiB
YAML
103 lines
6.0 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:17:35 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 morse
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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: morse 8.0
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pair_coeff: ! |
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1 1 0.0202798941614106 2.78203488021395 2.725417159299
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1 2 0.0101167811264648 3.9793050302425 1.90749569018897
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1 3 0.0202934330695928 2.43948720203264 3.10711749999622
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1 4 0.0175731334238374 2.48316585521317 3.05258880102438
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1 5 0.0175731334238374 2.48316585521317 3.05258880102438
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2 2 0.00503064360487288 6.98433077606902 1.08960295117864
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2 3 0.0101296013842819 3.31380153807866 2.28919067558352
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2 4 0.00497405122588691 14.0508902925745 0.544416409093563
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2 5 0.00877114211614446 3.39491256196178 2.23466262511073
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3 3 0.0203039874239943 2.17204344301477 3.48881895084762
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3 4 0.0175825321440736 2.20660439192238 3.43428999287994
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3 5 0.0175825321440736 2.20660439192238 3.43428999287994
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4 4 0.0152259201379927 2.24227873774009 3.37976131582396
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4 5 0.0152259201379927 2.24227873774009 3.37976131582396
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5 5 0.0152259201379927 2.24227873774009 3.37976131582396
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extract: ! |
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d0 2
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r0 2
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alpha 2
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natoms: 29
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init_vdwl: 110.57623293743501
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init_coul: 0
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init_stress: ! |2-
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2.0965665191613445e+02 2.1015016148935857e+02 3.3202348338929278e+02 -3.7942645585905737e+01 2.3588839570240719e+01 3.0835781103486081e+01
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init_forces: ! |2
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1 -3.0480709682095291e+00 2.7921974214223393e+01 3.5405527986630240e+01
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2 1.7192246011605949e+01 1.4143557581964945e+01 -2.0236514219963393e+01
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3 -1.4198381874505039e+01 -3.5992271344052199e+01 -1.4439948093223382e+01
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4 -3.5571543951760378e+00 9.2208514222948379e-01 -2.5349681979265641e+00
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5 -1.1301072604381039e+00 -1.9175172428719969e+00 5.0830194514731000e+00
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6 -4.9081805568959687e+01 5.2933353796629611e+01 4.4324761269395573e+01
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7 -6.5863605652531099e-01 -1.4367994789105403e+01 -9.1085594736166968e+01
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8 1.1150814663539945e+00 -4.4339848027140745e+00 2.5401313726452997e+01
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9 7.4783930935585099e+00 8.0676720300724192e+00 3.3115612041326422e+01
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10 3.3188057087805312e+01 -4.4107422610166623e+01 -1.2533250518474816e+01
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11 -9.8644754290833137e-01 -2.5309184688937494e+00 -4.1172191243363931e+00
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12 7.4159383282914888e+00 3.1970607429103959e+00 -3.0999788719467620e+00
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13 3.7535455060420184e+00 -1.4897927831796498e+00 -6.7477453138761703e-02
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14 -1.5383546573660172e+00 3.0912292773683270e-01 -3.9556251534581324e+00
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15 -8.5848624302640286e-02 3.9007406257232056e+00 1.3813013511575942e+00
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16 2.9105970512226857e+01 -2.3344116920416919e+01 -6.1783782227189036e+01
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17 -2.4933891137219714e+01 1.6819234606512570e+01 6.9127580001745855e+01
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18 -2.0466341468976017e-02 -3.1692658930835456e-02 2.7200875857396303e-02
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19 2.4436291614709680e-04 2.0012903546655865e-04 1.5669678987210038e-04
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20 -2.8081947382904829e-04 -2.4223818750341089e-04 -4.8875360531423443e-05
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21 -7.8516016151835446e+00 -9.3115965162962890e+00 2.6685444742267407e+01
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22 -1.2867736365517779e+01 -3.1182930699032401e+00 -2.0188464469818594e+01
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23 2.0716179059506484e+01 1.2433662272926973e+01 -6.4932678012996510e+00
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24 5.1336976022525898e+00 -2.4468540227978909e+01 1.3657836286125587e+01
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25 -1.7989393885274840e+01 2.8952531921359532e+00 -1.5124698757796281e+01
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26 1.2846154844200846e+01 2.1568770430469140e+01 1.4520235357388371e+00
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27 4.7651790357913413e+00 -2.6604506061914726e+01 9.9133183430581937e+00
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28 -2.0185283324331216e+01 8.6749457172768381e+00 -1.3657622292205492e+01
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29 1.5422773526309053e+01 1.7931256324764902e+01 3.7433644842857023e+00
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run_vdwl: 110.49491618609969
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run_coul: 0
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run_stress: ! |2-
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2.0994784428585552e+02 2.1021437576600792e+02 3.3123757135001267e+02 -3.7734658940331229e+01 2.3722482472838379e+01 3.1022635675675680e+01
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run_forces: ! |2
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1 -2.9949017644684575e+00 2.7890771224635174e+01 3.5293938136664877e+01
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2 1.7158688826048412e+01 1.4142621040632889e+01 -2.0127688379634918e+01
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3 -1.4241795107312500e+01 -3.5953756504442524e+01 -1.4432038361312786e+01
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4 -3.5399187105772074e+00 9.1442215062895182e-01 -2.5289646197198121e+00
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5 -1.1270464055366556e+00 -1.9137960141693937e+00 5.0708742928807489e+00
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6 -4.8897916549024529e+01 5.2786691723033719e+01 4.4006443103914378e+01
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7 -6.5388756406709769e-01 -1.4335460960644983e+01 -9.0587643230115702e+01
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8 9.0933757058782227e-01 -4.2458191038511464e+00 2.5351078976724200e+01
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9 7.4635563343943865e+00 8.0135407700724564e+00 3.3008830083102289e+01
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10 3.3237259137762393e+01 -4.4167898555830625e+01 -1.2586861365338137e+01
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11 -9.7631219986326634e-01 -2.5035581780285936e+00 -4.0723007500665842e+00
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12 7.4120289525395924e+00 3.1816492976234616e+00 -3.1421609207993830e+00
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13 3.7404015831565980e+00 -1.4769618241143294e+00 -6.6399627802732897e-02
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14 -1.5253062768370498e+00 3.0086770481785063e-01 -3.9207523822780224e+00
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15 -9.3578413684673442e-02 3.9066679443797896e+00 1.3911472549235808e+00
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16 2.9069532644644443e+01 -2.3346523003884744e+01 -6.1762724187622787e+01
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17 -2.4909601215265024e+01 1.6837320952626239e+01 6.9089962309526371e+01
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18 -2.0470938715755362e-02 -3.1697065344220808e-02 2.7212163257336146e-02
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19 2.3769880435706004e-04 1.9470350146815464e-04 1.5538300065802600e-04
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20 -2.7373478426002653e-04 -2.3641470477911943e-04 -4.7279594689656269e-05
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21 -7.9023993697657549e+00 -9.2872157186011268e+00 2.6717873280510201e+01
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22 -1.2930841791065506e+01 -3.1568634976868610e+00 -2.0217222860067601e+01
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23 2.0830079726403813e+01 1.2447856580023767e+01 -6.4969351046655150e+00
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24 5.2735047568299764e+00 -2.4662311420900391e+01 1.3820347884273886e+01
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25 -1.8242339680719812e+01 2.8958785393126072e+00 -1.5342197195392686e+01
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26 1.2959293627242783e+01 2.1761919864735567e+01 1.5070124593757419e+00
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27 4.8304165549645841e+00 -2.6669072622590612e+01 9.9001441373968397e+00
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28 -2.0267106973368605e+01 8.6989143653622385e+00 -1.3685582988629843e+01
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29 1.5439359281676991e+01 1.7971854023408181e+01 3.7844997874901063e+00
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...
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