93 lines
5.3 KiB
YAML
93 lines
5.3 KiB
YAML
---
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lammps_version: 21 Jul 2020
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date_generated: Mon Aug 3 23:30:43 202
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epsilon: 2e-13
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prerequisites: ! |
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atom full
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pair tip4p/long
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kspace pppm/tip4p
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pre_commands: ! |
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variable newton_pair delete
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variable newton_pair index on
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boundary p p f
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post_commands: ! |
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pair_modify compute no
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kspace_style pppm/tip4p 1.0e-6
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kspace_modify gewald 0.3
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kspace_modify slab nozforce
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input_file: in.fourmol
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pair_style: tip4p/long 5 2 5 1 0.15 10.0
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pair_coeff: ! |
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* *
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extract: ! ""
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natoms: 29
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init_vdwl: 0
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init_coul: 0
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init_stress: ! |2-
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0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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init_forces: ! |2
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1 -5.0659134677314954e-01 6.3236387648241049e-02 0.0000000000000000e+00
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2 2.1133683960973745e-01 -2.6863101617815471e-01 0.0000000000000000e+00
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3 -3.2007450377182521e-02 -8.5824787767274768e-03 0.0000000000000000e+00
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4 1.6015900323129503e-01 2.0046662556320961e-02 0.0000000000000000e+00
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5 1.4373116828850599e-01 6.8642461915548458e-02 0.0000000000000000e+00
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6 4.5048678956625748e-01 4.3413340867398648e-01 0.0000000000000000e+00
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7 -2.6428461189109337e-01 -4.1576174966615725e-01 0.0000000000000000e+00
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8 1.1921051999659532e-02 -6.6503918133869055e-01 0.0000000000000000e+00
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9 7.1395916732501286e-02 3.4478312678448186e-01 0.0000000000000000e+00
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10 -7.2960414851980515e-02 1.2459882570790733e-01 0.0000000000000000e+00
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11 -1.0864385068999977e-01 1.7076025996515692e-01 0.0000000000000000e+00
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12 4.8652542445346686e-01 -4.7999566127101656e-01 0.0000000000000000e+00
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13 -1.5505219503345941e-01 1.3668728881541059e-01 0.0000000000000000e+00
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14 -1.7702961002752693e-01 1.4726459116336785e-01 0.0000000000000000e+00
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15 -1.4813444730152320e-01 1.0169696956939388e-01 0.0000000000000000e+00
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16 -4.8967391063528742e-01 5.2911039562682749e-01 0.0000000000000000e+00
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17 2.9812723898590610e-01 -4.4985167893831207e-01 0.0000000000000000e+00
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18 7.5295016829067707e-01 1.5809149798801962e+00 0.0000000000000000e+00
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19 -2.6581236047254825e-01 -7.9371904002643301e-01 0.0000000000000000e+00
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20 -4.0051255403603270e-01 -7.3079579085126212e-01 0.0000000000000000e+00
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21 2.7191955094066944e-01 2.3592012427573444e-01 0.0000000000000000e+00
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22 -1.5281287443492195e-01 1.7047539507905031e-02 0.0000000000000000e+00
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23 -1.6433850795141611e-01 -1.6112835784404433e-01 0.0000000000000000e+00
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24 1.6352022150194268e-01 1.0183892035491851e+00 0.0000000000000000e+00
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25 9.7603553846683441e-02 -3.6007435676382482e-01 0.0000000000000000e+00
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26 -2.5590716685041681e-01 -6.1961187252360139e-01 0.0000000000000000e+00
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27 -5.8419070747836588e-01 8.8702468383613242e-01 0.0000000000000000e+00
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28 4.3685554856863890e-01 -5.0281523811716922e-01 0.0000000000000000e+00
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29 2.2141953278896287e-01 -4.2425048718040281e-01 0.0000000000000000e+00
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run_vdwl: 0
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run_coul: 0
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run_stress: ! |2-
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0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_forces: ! |2
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1 -4.9283366697424219e-01 6.7509803271427735e-02 0.0000000000000000e+00
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2 1.9729546519138016e-01 -2.7636937693778246e-01 0.0000000000000000e+00
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3 -3.1764479665281724e-02 -8.3565189135967523e-03 0.0000000000000000e+00
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4 1.6115065870137332e-01 1.8822872782323252e-02 0.0000000000000000e+00
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5 1.4176429590430786e-01 6.8176243111408491e-02 0.0000000000000000e+00
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6 4.4629743731897220e-01 4.2854923981812915e-01 0.0000000000000000e+00
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7 -2.6520596143491332e-01 -4.2004918709246636e-01 0.0000000000000000e+00
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8 2.1443830084821366e-02 -6.6185221349632251e-01 0.0000000000000000e+00
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9 6.3353882717635993e-02 3.4000152174552384e-01 0.0000000000000000e+00
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10 -7.4145873579962537e-02 1.2535995705540501e-01 0.0000000000000000e+00
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11 -1.0997129715759803e-01 1.7388751392531543e-01 0.0000000000000000e+00
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12 4.9122130074125170e-01 -4.7920873468718922e-01 0.0000000000000000e+00
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13 -1.5656460878422412e-01 1.3686280506804901e-01 0.0000000000000000e+00
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14 -1.7836956322523681e-01 1.4835007830468047e-01 0.0000000000000000e+00
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15 -1.4837153768194108e-01 1.0017874975385921e-01 0.0000000000000000e+00
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16 -4.9666159718867298e-01 5.3388893317928054e-01 0.0000000000000000e+00
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17 3.0328295505737091e-01 -4.4489564059306502e-01 0.0000000000000000e+00
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18 7.9599319663460444e-01 1.6331931351893643e+00 0.0000000000000000e+00
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19 -2.7776782365391656e-01 -8.0990246877135663e-01 0.0000000000000000e+00
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20 -4.2649788848127296e-01 -7.5958251159474921e-01 0.0000000000000000e+00
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21 2.7391850612082885e-01 1.8476557598354837e-01 0.0000000000000000e+00
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22 -1.5079422770362008e-01 4.2490216111271656e-02 0.0000000000000000e+00
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23 -1.6541483158667528e-01 -1.4165127004594436e-01 0.0000000000000000e+00
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24 1.7076915929729478e-01 9.9271765454153926e-01 0.0000000000000000e+00
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25 8.7256141071843568e-02 -3.4913406699191918e-01 0.0000000000000000e+00
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26 -2.5360473736671924e-01 -6.0469118519185039e-01 0.0000000000000000e+00
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27 -5.8767102571338559e-01 8.8378784057344151e-01 0.0000000000000000e+00
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28 4.3822292844883004e-01 -4.9861224527564257e-01 0.0000000000000000e+00
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29 2.2366936290714734e-01 -4.2423672082268232e-01 0.0000000000000000e+00
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...
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