80 lines
5.3 KiB
YAML
80 lines
5.3 KiB
YAML
---
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lammps_version: 21 Jul 2020
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date_generated: Sun Aug 9 01:35:09 202
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epsilon: 2e-13
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prerequisites: ! |
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atom full
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pair lj/cut
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bond harmonic
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angle harmonic
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fix npt
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pre_commands: ! ""
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post_commands: ! |
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fix test solute nph aniso 1.0 1.0 100.0 ptemp ${t_target}
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input_file: in.fourmol
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natoms: 29
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global_scalar: 157.324084394267
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global_vector: ! |-
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24 0.03779589355959809 0.0378543238394701 0.0814930782748335 0.028248293610003753 0.0279889837013807 0.05271778317404765 0.10922288247510527 0.003432986107891325 -0.00019663938272068216 0.16528794737894137 0.011258064080467449 -0.00017670519165357258 0.0027918640291821383 0.0027918640291821383 0.0027918640291821383 23.78585346226122 23.351165413038956 82.84161957437075 0.021704844384784174 0.0006822052994608564 -3.907630988264038e-05 27.145348395585312 0.12593326978855884 3.102499112170687e-05
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run_pos: ! |2
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1 -3.3823788788964571e-01 2.5923184268725246e+00 -1.3326165453435834e-01
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2 2.6302343361083658e-01 3.0813010897449002e+00 -8.7506015086293765e-01
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3 -7.8679406499634030e-01 1.2879238896903091e+00 -6.2985962074376367e-01
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4 -1.6983508689208335e+00 1.5485507120553619e+00 -1.3090740335237649e+00
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5 -9.9822362610628446e-01 9.7059178327208873e-01 4.8133283579378805e-01
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6 2.0731578997600852e-01 2.9369199533756873e-01 -1.2989983940484056e+00
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7 2.9732049856721066e-01 -1.3670824228683820e-02 -2.6798109247446122e+00
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8 1.1613836783107718e+00 -4.9915436629927434e-01 -6.4740468605744717e-01
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9 1.3752093886077708e+00 -2.5633130263037884e-01 3.5143116828591303e-01
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10 2.0697172771365651e+00 -1.5053090112620575e+00 -1.0148318472702567e+00
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11 1.8004691326464890e+00 -2.0605734926844761e+00 -1.9974723951257767e+00
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12 3.0648420576766995e+00 -5.0172220725141692e-01 -1.7110756166390724e+00
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13 4.1495796235373703e+00 -9.1890162476539494e-01 -1.7291687382938923e+00
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14 2.6507260113874676e+00 -4.2628071570110926e-01 -2.8369139400053305e+00
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15 3.0272474889497811e+00 5.8223252223821920e-01 -1.2904683582655618e+00
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16 2.7163153811267016e+00 -2.4945709263372340e+00 3.7301408873007702e-02
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17 2.2470275508683653e+00 -2.1652158128376060e+00 1.3371864141063039e+00
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18 2.1640193458234744e+00 3.1415905844613432e+00 -3.7647850584300668e+00
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19 1.5372038198236488e+00 2.7405645597509940e+00 -4.5580715669238208e+00
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20 2.8137560989809263e+00 3.8328857187362351e+00 -4.2226177654158983e+00
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21 5.0386056327335638e+00 -4.2248976159905514e+00 -3.8792153227350212e+00
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22 4.4801937422603775e+00 -4.3602313602800971e+00 -4.7944325776618140e+00
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23 5.9016643248442691e+00 -3.7068695953262285e+00 -4.1618030039231240e+00
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24 2.0912528066779519e+00 3.2808599954428237e+00 3.4731709976312999e+00
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25 1.2930745176052829e+00 3.4093626421312360e+00 2.7721860251521679e+00
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26 2.6233197897187619e+00 4.1742416849882025e+00 3.5360039301778361e+00
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27 -2.0937405892170871e+00 -4.5162291869933497e+00 2.3391434707562553e+00
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28 -2.9030522490503463e+00 -4.1684036478723572e+00 1.7670967961731758e+00
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29 -1.4181475545948583e+00 -3.7307185494882242e+00 2.5104492266458731e+00
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run_vel: ! |2
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1 7.6552978325422376e-03 1.3076489309275666e-02 1.8316886082096501e-03
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2 1.8765493058335479e-03 2.5664477233208706e-03 2.8827990753228908e-03
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3 -6.5726816843631325e-03 -9.4323937693399414e-03 -2.2726937611917825e-03
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4 -1.6392390403908868e-03 -6.6436839661731832e-03 1.1211678333867229e-03
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5 -1.0089654230823031e-02 -8.6227244697549988e-03 -6.6698386413844334e-03
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6 -3.1529675630270641e-02 3.7024414774451793e-02 2.3909533269759094e-02
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7 3.1546740530246747e-04 -7.1592150533678102e-03 -3.6173161827870934e-02
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8 6.3844052737621259e-03 -2.2499613267275794e-03 2.9451013000479337e-02
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9 -4.9876620465498490e-04 1.4788058123885288e-03 5.5386038487523302e-03
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10 2.4584867193740281e-02 -2.3830647209742362e-02 -1.2873698126015895e-02
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11 -3.7919318112192976e-03 -2.0243067296360231e-03 1.1952291964160064e-03
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12 1.6112660567224948e-03 -5.9295562377516178e-04 -3.2384913627617816e-03
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13 7.2622355945011375e-04 6.3326668999772479e-03 -4.8399745876515023e-04
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14 4.5037314182365847e-03 -5.6183749017213692e-03 4.8640494736633074e-04
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15 -1.7352231712901985e-03 -7.7381606317882302e-03 4.7012847598743614e-03
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16 1.2717782728966297e-02 -8.6068852882424853e-03 -3.1455263169021030e-02
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17 -8.8795602858615860e-03 6.9627271205520719e-03 2.5474712226099247e-02
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18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
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19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
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20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03
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21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04
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22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03
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23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03
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24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04
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25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03
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26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03
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27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
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28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
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29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
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...
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