89 lines
5.3 KiB
YAML
89 lines
5.3 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:09:22 2021
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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bond morse
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bond harmonic
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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: hybrid harmonic morse
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bond_coeff: ! |
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1 harmonic 250.0 1.5
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2 morse 6000.0 0.3 1.1
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3 morse 7000.0 0.2 1.3
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4 harmonic 650.0 1.2
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5 harmonic 450.0 1.0
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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: 4.63957309438403
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init_stress: ! |-
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-9.1714487491693831e+01 -1.1475291850911708e+02 -9.7902687629822026e+01 3.3666145598018780e+00 2.9841452462201108e+00 -4.0641761740546514e+01
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init_forces: ! |2
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1 -2.5820262933270559e+00 -2.7847651625695352e+01 -2.4147640721925328e+01
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2 -9.4281609567839944e+00 -7.7586487054273015e+00 1.1096676787527940e+01
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3 2.5940715940638306e+01 2.0455023666793618e+01 -1.8574982949978697e+01
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4 8.8713463313619556e+00 -2.4869902981383678e+00 6.2944478412455851e+00
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5 -2.2678975048300209e+00 -3.4851448944569343e+00 1.1580176171216390e+01
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6 -2.9062602766491054e+01 2.7377051044121011e+01 3.4298215329255726e+00
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7 -1.6600535560497887e-01 8.5149204191370942e-01 4.2480888750665819e+00
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8 1.0320499082644886e+01 -1.0525382148347132e+01 1.9772307403428178e+00
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9 7.4343536239661590e-01 8.0072549738604493e-01 3.2899591078538779e+00
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10 7.0500441309881738e+00 -2.1698193341175673e+00 1.1079990798364344e+01
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11 -6.6627555421674023e-01 -1.6504235240582910e+00 -2.7080125293588715e+00
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12 1.1688299175371535e+01 8.3002370040851812e+00 -6.0772994904252551e+00
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13 -2.0317595063271646e+01 8.0374307564261560e+00 3.8187063235626600e-01
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14 5.3700342562960186e+00 -1.0927307685485257e+00 1.3926228586369799e+01
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15 4.6609400189370959e-01 -1.7909488085925670e+01 -6.3823073745841539e+00
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16 -1.8652324245822157e+01 1.7955465494587671e+01 2.4259133427839036e+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: 4.58192378304031
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run_stress: ! |-
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-9.0353248272565622e+01 -1.1407031680171363e+02 -9.9975980410455008e+01 3.5845955601508823e+00 4.2369916798759970e+00 -3.9987300080730968e+01
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run_forces: ! |2
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1 -2.5355714435334491e+00 -2.7681329777791586e+01 -2.4105572996495791e+01
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2 -9.4595798421626167e+00 -7.8013936780542137e+00 1.1093123124900577e+01
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3 2.5502073307358618e+01 2.0284553867237541e+01 -1.8429306462728462e+01
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4 9.2160506908549262e+00 -2.5712605737913434e+00 6.5547794411586731e+00
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5 -2.1826524453151452e+00 -3.3579148840585682e+00 1.1145314182618996e+01
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6 -2.8773268741045403e+01 2.6971912078545628e+01 2.5916134563765958e+00
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7 -2.0616294083282705e-01 1.0577895753681701e+00 5.2602697663801292e+00
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8 9.9932512376274012e+00 -1.0117222128908182e+01 2.0856380361567650e+00
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9 6.8790355375569234e-01 7.3751719471271993e-01 3.0409017610649793e+00
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10 7.0107766604854307e+00 -3.2450137606497456e+00 9.9127746385364244e+00
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11 -3.4914913654342611e-01 -8.6478331824853993e-01 -1.4186052782841612e+00
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12 1.1574594729457161e+01 7.7620866921993379e+00 -7.1036649259927831e+00
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13 -2.0620929698324449e+01 8.1159139856811890e+00 3.8272112973340583e-01
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14 5.7254505955055706e+00 -1.1436608616425221e+00 1.4843403868854542e+01
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15 4.9057582703485275e-01 -1.7432358796244138e+01 -6.2485357226875564e+00
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16 -1.8568250882408574e+01 1.8014698250093659e+01 2.3562502976920968e+01
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17 1.2494888528086237e+01 -8.7295338644494045e+00 -3.3167356996513305e+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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