82 lines
5.0 KiB
YAML
82 lines
5.0 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:09:59 2021
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epsilon: 2e-14
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prerequisites: ! |
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atom full
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fix wall/lj126
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pre_commands: ! |
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boundary p f p
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post_commands: ! |
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fix move all nve
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fix test solute wall/lj126 ylo EDGE 100.0 2.0 5.0 yhi EDGE 100.0 2.0 5.0
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fix_modify test virial yes
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input_file: in.fourmol
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natoms: 29
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run_stress: ! |2-
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0.0000000000000000e+00 -3.4585143439781433e+01 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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global_scalar: -2.5475438051924
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global_vector: ! |-
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2 0 -7.685735804480931
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run_pos: ! |2
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1 -2.7045416679061030e-01 2.4913627730949424e+00 -1.6696242213969814e-01
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2 3.1002806235873631e-01 2.9622866518897246e+00 -8.5465272505609957e-01
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3 -7.0398315690607505e-01 1.2305564525536754e+00 -6.2777435429251927e-01
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4 -1.5818159594063255e+00 1.4837405149128493e+00 -1.2538711308919268e+00
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5 -9.0719749544971651e-01 9.2652120284077844e-01 3.9954216541753229e-01
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6 2.4831722338204049e-01 2.8313025109668827e-01 -1.2314233385084101e+00
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7 3.4143527633959669e-01 -2.2646550882417116e-02 -2.5292291415228521e+00
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8 1.1743552227199940e+00 -4.8863228524468699e-01 -6.3783432929265305e-01
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9 1.3800524229683340e+00 -2.5274721032308967e-01 2.8353985887275501e-01
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10 2.0510765220569853e+00 -1.4604063740290876e+00 -9.8323745081845038e-01
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11 1.7878031944445345e+00 -1.9921863272953313e+00 -1.8890602447627607e+00
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12 3.0063007039406160e+00 -4.9013350497403835e-01 -1.6231898107413574e+00
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13 4.0515402959195130e+00 -8.9202011606664511e-01 -1.6400005529925659e+00
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14 2.6066963345549077e+00 -4.1789253965552781e-01 -2.6634003608798760e+00
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15 2.9695287185740900e+00 5.5422613165132262e-01 -1.2342022021798298e+00
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16 2.6747029695241742e+00 -2.4124119054582844e+00 -2.3435746150470491e-02
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17 2.2153577785303766e+00 -2.0897985186937174e+00 1.1963150794489938e+00
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18 2.1369701704067556e+00 3.0158507413626250e+00 -3.5179348337180132e+00
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19 1.5355837136080308e+00 2.6255292355371331e+00 -4.2353987779869078e+00
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20 2.7727573003169055e+00 3.6923910440726306e+00 -3.9330842459577768e+00
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21 4.9040128073837339e+00 -4.0752348170758461e+00 -3.6210314709795299e+00
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22 4.3582355554510048e+00 -4.2126119427061379e+00 -4.4612844196307497e+00
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23 5.7439382849366911e+00 -3.5821957939240279e+00 -3.8766361295959513e+00
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24 2.0689243582408494e+00 3.1513346907307920e+00 3.1550389754807835e+00
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25 1.3045351331462693e+00 3.2665125705862730e+00 2.5111855257381972e+00
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26 2.5809237402708680e+00 4.0117602605483613e+00 3.2212060529086481e+00
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27 -1.9611343130358174e+00 -4.3563411931363047e+00 2.1098293115525020e+00
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28 -2.7473562684514983e+00 -4.0200819932382927e+00 1.5830052163435213e+00
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29 -1.3126000191360006e+00 -3.5962518039483600e+00 2.2746342468738150e+00
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run_vel: ! |2
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1 8.1736838827147721e-03 1.6663312149638839e-02 4.7825846265060696e-03
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2 5.4253566409412576e-03 6.2207785641861220e-03 -1.4152392467172794e-03
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3 -8.2253027770441446e-03 -1.2916209391701676e-02 -4.0968684491418175e-03
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4 -3.7699423337971220e-03 -6.5728207445740153e-03 -1.1185533552840906e-03
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5 -1.1021657752717677e-02 -9.8903229665705129e-03 -2.8409586181786582e-03
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6 -3.9676630428254457e-02 4.6817142598134763e-02 3.7148486880267687e-02
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7 9.1033935555084389e-04 -1.0128523881125326e-02 -5.1568251839019315e-02
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8 7.9064708029200504e-03 -3.3507243508992240e-03 3.4557097882930717e-02
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9 1.5644176596214809e-03 3.7365545614027047e-03 1.5047408821840599e-02
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10 2.9201446821679855e-02 -2.9249578731622122e-02 -1.5018077427420468e-02
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11 -4.7835961506185933e-03 -3.7481385144110253e-03 -2.3464104145897880e-03
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12 2.2696451976812193e-03 -3.4774155295885149e-04 -3.0640770383382784e-03
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13 2.7531740456946123e-03 5.8171061610390856e-03 -7.9467454038798337e-04
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14 3.5246182382961751e-03 -5.7939995593613248e-03 -3.9478431181713272e-03
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15 -1.8547943582982319e-03 -5.8554729963889171e-03 6.2938485123769285e-03
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16 1.8681499976092579e-02 -1.3262466208300180e-02 -4.5638651456655882e-02
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17 -1.2896269976994218e-02 9.7527665205595585e-03 3.7296535362996160e-02
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18 -8.0065795841602957e-04 -8.6270473300520899e-04 -1.4483040625041770e-03
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19 1.2452390821759997e-03 -2.5061097127793250e-03 7.2998631030148694e-03
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20 3.5930057866940816e-03 3.6938851569599759e-03 3.2322732165725762e-03
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21 -1.4689219756961328e-03 -2.7352107824530589e-04 7.0581625180891059e-04
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22 -7.0694199165145027e-03 -4.2577148692717493e-03 2.8079117911323132e-04
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23 6.0446963236685221e-03 -1.4000131545098765e-03 2.5819754799379646e-03
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24 3.1926367618930162e-04 -9.9445663991403854e-04 1.4999996533169883e-04
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25 1.3789753927534785e-04 -4.4335894842731883e-03 -8.1808137766018309e-04
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26 2.0485904030142174e-03 2.7813358635922834e-03 4.3245727142210300e-03
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27 4.5604120273867423e-04 -1.0305523033766722e-03 2.1188058408524177e-04
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28 -6.2544520867835037e-03 1.4127711162392888e-03 -1.8429821879994517e-03
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29 6.4110631531067038e-04 3.1273432718155708e-03 3.7253671106285370e-03
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...
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