90 lines
5.1 KiB
YAML
90 lines
5.1 KiB
YAML
---
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lammps_version: 21 Jul 2020
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date_generated: Fri Aug 7 11:57:40 202
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epsilon: 5e-13
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prerequisites: ! |
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pair colloid
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pre_commands: ! |
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variable units index lj
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variable atom_style index atomic
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post_commands: ! |
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mass 1 9.0
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mass 2 1.0
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neighbor 1.0 multi
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comm_style brick
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comm_modify mode multi
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change_box all triclinic
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input_file: in.colloid
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pair_style: colloid 12.5
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pair_coeff: ! |
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1 1 1.0 1.0 5.0 5.0 12.5
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1 2 5.0 1.0 5.0 0.0 7.0
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2 2 10.0 1.0 0.0 0.0 2.5
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extract: ! ""
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natoms: 27
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init_vdwl: -0.250320882681715
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init_coul: 0
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init_stress: ! |2-
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1.6687682615058241e+00 1.1747891073356824e+01 1.0083450567162384e+00 -5.5144333681333002e+00 3.4548099128804161e-01 2.8508471154796613e+00
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init_forces: ! |2
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1 4.2502214537152139e-02 6.8580119035896794e-03 -6.8677100496229632e-02
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2 -2.4409971231138493e-04 -5.8282143696384329e-05 1.8044935805594828e-05
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3 -1.5879676810899381e-02 -1.3312213962585501e-02 -1.1959790230130862e-02
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4 5.4778343227773751e-04 -2.4424984321614905e-02 -3.6445490162238962e-02
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5 7.4458982140296185e-04 5.3043116325022762e-05 1.1848540218007482e-04
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6 2.2466945989093152e+00 -1.1355562227620701e+00 2.3685617789648945e+00
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7 -2.9420817632825631e-03 -7.4830177547552694e-04 -1.2326317038179192e-03
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8 1.0456973881919868e-01 -2.8794438516942699e-02 -1.0767233651978712e-02
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9 -1.8842568296904984e-02 1.7092235687070075e-02 -1.4248069827099497e-02
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10 1.8278642893333129e-04 4.1941592242561638e-04 9.8624961124791906e-05
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11 2.5605560774882380e-02 -1.0270993584698010e-01 -1.1452001476172038e-01
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12 -1.7190177814448016e+00 4.3689733469586800e+00 1.2971816478431131e+00
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13 -1.4111675314136379e-01 4.2420896699357342e-02 -6.2611143561578070e-02
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14 -4.1487669742221053e-02 -9.8022075695912807e-03 1.5709450788901488e-01
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15 1.8296904307488884e+00 -4.3363458812932363e+00 -1.2757754576583198e+00
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16 1.2006895887469950e-03 8.6089636114693700e-04 4.8031493704482679e-05
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17 6.1663662317927549e-04 -2.9235023723413927e-04 3.5387343984160471e-03
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18 -3.6474070486619471e-02 -2.2991550342271464e-02 1.6164948715920183e-02
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19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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20 -6.4513560799741325e-03 -1.0256280577842611e-03 -6.5496554886125568e-04
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21 6.2575756583543186e-03 1.1941945764063838e-03 8.5597303165342044e-04
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22 -8.0641944111497544e-04 1.1943078425573959e-04 -9.8433130461350322e-04
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23 -2.2951590782728784e+00 1.1606385208734213e+00 -2.3600356755964280e+00
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24 7.2701432066201735e-02 7.6224922982964224e-02 1.0727212071804387e-01
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25 -1.1259499193288525e-01 1.6395143300644142e-02 -9.0439962448757977e-04
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26 1.0304882476745569e-01 7.8050496446502114e-03 1.9255643852370365e-02
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27 -4.3346315050731436e-02 -2.2993111981455479e-02 -1.1392238078737104e-02
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run_vdwl: 0.0367182211916219
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run_coul: 0
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run_stress: ! |2-
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3.2545234036053388e+00 1.2817594721674228e+01 2.9383804763809755e+00 -6.5738604535060468e+00 2.3065705273606301e+00 1.5121755374668360e+00
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run_forces: ! |2
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1 4.1447236896055638e-02 8.4984633363665851e-03 -7.1565468520811498e-02
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2 -2.4451051586476380e-04 -5.7391827303752326e-05 1.6907428582411937e-05
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3 -1.6184661894786685e-02 -1.2047019655368075e-02 -1.2189740041384702e-02
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4 4.7049123492350683e-04 -3.0305522972901157e-02 -4.3609470856651830e-02
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5 7.9841068285770012e-04 6.5880880038332612e-05 1.3840659114887713e-04
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6 5.4775302106929926e+00 -3.3435741912382899e+00 5.8021270645808745e+00
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7 -3.4577504657755053e-03 -9.3349532033408424e-04 -1.5696706937008277e-03
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8 1.3392885595460410e-01 -2.9467417351771743e-02 -9.0902656642780511e-03
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9 -1.7123469245219562e-02 1.5862013571050645e-02 -1.3049795876411906e-02
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10 1.8544095678649792e-04 3.9928059116526535e-04 1.2197284521083560e-04
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11 1.5450042897696470e-02 -1.0557539868014387e-01 -1.1539698970598380e-01
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12 -1.6489596487183285e+00 4.4215309402004559e+00 1.2758457405639874e+00
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13 -1.3347630087741638e-01 3.6628535027741001e-02 -5.6719354360201764e-02
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14 -4.1553429683017180e-02 -1.1540368471833928e-02 1.5467778628554141e-01
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15 1.7577484997124713e+00 -4.3805631271698946e+00 -1.2463135748050993e+00
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16 1.0396685127639722e-03 7.5317296594891231e-04 4.1929174719427319e-05
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17 1.1778403499163354e-03 -7.1238534940187549e-05 3.8035065505820221e-03
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18 -3.3315903593768015e-02 -2.1130575404712623e-02 1.4962162894607469e-02
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19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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20 -6.6557683033616182e-03 -9.8089615075005370e-04 -4.5869764220629415e-04
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21 6.4422979624128504e-03 1.1468754348007311e-03 6.8525347184504181e-04
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22 -7.5216145678175326e-04 1.1318396788931422e-04 -9.2834078115900081e-04
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23 -5.5282158633416776e+00 3.3673691649465551e+00 -5.7944723588252627e+00
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24 5.8210356160171721e-02 7.7028326238927830e-02 1.0457588922155144e-01
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25 -1.4075156519665108e-01 1.8202248246942852e-02 -2.0674716237672969e-03
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26 1.1435050190904378e-01 8.6100147519948857e-03 2.0290916519561344e-02
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27 -3.8088820630047288e-02 -1.9961457381631711e-02 -9.8563367312924106e-03
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...
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