89 lines
5.2 KiB
YAML
89 lines
5.2 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:17:51 2022
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epsilon: 2.5e-13
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skip_tests:
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prerequisites: ! |
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atom full
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bond harmonic/shift
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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bond_style: harmonic/shift
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bond_coeff: ! |
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1 250.0 1.5 0.3
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2 300.0 1.1 0.2
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3 350.0 1.3 0.3
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4 650.0 1.2 0.2
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5 450.0 1.0 0.0
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equilibrium: 5 1.5 1.1 1.3 1.2 1
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extract: ! ""
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natoms: 29
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init_energy: -9395.519982389222
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init_stress: ! |-
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-7.4157725479720014e+01 -1.0985432613306406e+02 -9.0786041395098124e+01 -1.2882237218533907e+01 3.8669006214694366e+00 -4.3423090375618628e+01
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init_forces: ! |2
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1 -5.9149914305071416e+00 -3.7728809612345245e+01 -2.7769433362963369e+01
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2 -9.4281609567839944e+00 -7.7586487054273015e+00 1.1096676787527940e+01
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3 2.5037344770339772e+01 3.4910360150409417e+01 -5.1162592281775616e+00
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4 6.1130850140538895e+00 -1.7137402321788322e+00 4.3373906657249064e+00
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5 -1.5475707880336416e+00 -2.3781976122110442e+00 7.9020953657255069e+00
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6 -2.4888407334367379e+01 2.2638827675677668e+01 -2.2389257308034871e+00
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7 -1.6600535560497887e-01 8.5149204191370942e-01 4.2480888750665819e+00
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8 1.3018665172824681e+01 -1.2902789438539877e+01 3.2406676637830003e+00
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9 7.4343536239661590e-01 8.0072549738604493e-01 3.2899591078538779e+00
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10 3.5674913806075881e+00 -6.0828722901308918e-02 8.1185814129705243e+00
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11 -4.5636332327534584e-01 -1.1304523473572239e+00 -1.8548445752633305e+00
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12 8.0955995238561869e+00 5.7223807441992296e+00 -4.1798293189786984e+00
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13 -1.4063875655071746e+01 5.5635239501827547e+00 2.6433153496058226e-01
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14 3.7063325857492910e+00 -7.5418953802275590e-01 9.6117142541018517e+00
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15 3.2224380261183438e-01 -1.2382097860500101e+01 -4.4125412244471702e+00
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16 -1.6831242227552075e+01 1.5173590130313126e+01 2.7135709207754747e+01
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17 1.2692419458756444e+01 -8.8511461205982513e+00 -3.3673381434835903e+01
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18 -9.0963607969319646e+00 -4.3343406270234155e+00 -1.7623055551859267e+01
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19 1.2597490501067170e+01 8.0591915019111742e+00 1.5261489294231819e+01
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20 -3.5011297041352050e+00 -3.7248508748877587e+00 2.3615662576274494e+00
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21 -1.5332952658285048e+00 5.9630208068632040e-01 -7.4967230017303281e+00
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22 4.2380253233105529e+00 1.0270453290850614e+00 6.6489894421385651e+00
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23 -2.7047300574820481e+00 -1.6233474097713818e+00 8.4773355959176278e-01
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24 -6.6588083188726532e+00 3.5110922792825918e+00 -6.5625174267043489e+00
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25 7.9844426562464141e+00 -1.2853795683286129e+00 6.7123710742192300e+00
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26 -1.3256343373737607e+00 -2.2257127109539789e+00 -1.4985364751488087e-01
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27 6.6999960289138851e+00 6.3808952243186141e+00 2.0100808779497248e+00
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28 -8.8466157439236681e-01 3.8018717064230995e-01 -5.9857060538593476e-01
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29 -5.8153344545215182e+00 -6.7610823949609244e+00 -1.4115102725637900e+00
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run_energy: -9395.587033752257
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run_stress: ! |-
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-7.2589447210536790e+01 -1.0904313328767000e+02 -9.1935234541261991e+01 -1.2612420335553994e+01 5.3299965845050163e+00 -4.2659944975395902e+01
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run_forces: ! |2
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1 -5.8431205491152607e+00 -3.7474243038702568e+01 -2.7703412085602935e+01
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2 -9.4646958112350887e+00 -7.8058892201171295e+00 1.1098830566448399e+01
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3 2.4708409551762323e+01 3.4675671314169826e+01 -5.1288637730529310e+00
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4 6.3750478451654438e+00 -1.7783405100755716e+00 4.5344409214171035e+00
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5 -1.4974196503884174e+00 -2.3040423968543200e+00 7.6461112365825619e+00
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6 -2.4551995934540248e+01 2.2204545563076426e+01 -2.9975478174894130e+00
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7 -2.0519188980400765e-01 1.0530145554944690e+00 5.2367464962391823e+00
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8 1.2590657592089489e+01 -1.2402895940827555e+01 3.3170187453616373e+00
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9 6.8844902117982198e-01 7.3814210148612514e-01 3.0433941369479638e+00
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10 3.6246664367591226e+00 -8.9147451598569605e-01 7.3101003596194323e+00
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11 -2.4124026278305968e-01 -5.9754327716276923e-01 -9.8020098758628782e-01
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12 8.0528249252622679e+00 5.3725750036554079e+00 -4.9120322990507921e+00
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13 -1.4319368208650136e+01 5.6356175303245761e+00 2.6583914788969254e-01
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14 3.9642399125798060e+00 -7.9194830048746834e-01 1.0277723568063539e+01
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15 3.4002442214699219e-01 -1.2086780102099194e+01 -4.3323478916208442e+00
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16 -1.6714713171453273e+01 1.5182228962210003e+01 2.6487031390011545e+01
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17 1.2493425771024222e+01 -8.7286377281045535e+00 -3.3162831714177855e+01
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18 -7.0990354207248405e+00 -2.4743922643289666e+00 -1.7824398936159682e+01
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19 1.2019842510974870e+01 7.7105128268768715e+00 1.4523712108141252e+01
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20 -4.9208070902500296e+00 -5.2361205625479048e+00 3.3006868280184283e+00
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21 -1.8548628650934149e+00 2.7467524264262122e-01 -6.7601469408617412e+00
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22 3.9136757840663186e+00 9.5561415744904055e-01 6.1181929861632272e+00
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23 -2.0588129189729036e+00 -1.2302894000916618e+00 6.4195395469851357e-01
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24 -5.7681973234153086e+00 2.0209144998436366e+00 -5.2864044021513967e+00
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25 6.3696975292216704e+00 -1.0109756418053095e+00 5.3564043759405795e+00
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26 -6.0150020580636188e-01 -1.0099388580383271e+00 -6.9999973789182365e-02
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27 6.8467535469188450e+00 5.7500299184200578e+00 2.2775780974490298e+00
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28 -1.3929430925479587e+00 5.9772788540443345e-01 -9.4056106886485980e-01
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29 -5.4538104543708865e+00 -6.3477578038244911e+00 -1.3370170285841700e+00
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...
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