forked from lijiext/lammps
94 lines
5.3 KiB
YAML
94 lines
5.3 KiB
YAML
---
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lammps_version: 21 Jul 2020
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date_generated: Thu Aug 6 21:48:24 202
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epsilon: 7.5e-14
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prerequisites: ! |
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atom full
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pair coul/long
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kspace pppm/cg
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pre_commands: ! ""
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post_commands: ! |
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set atom 22*23 charge 0.0
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set atom 25*26 charge 0.0
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set atom 28*29 charge 0.0
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set type 5 charge 0.0
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pair_modify compute no
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kspace_style pppm/cg 1.0e-4
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kspace_modify gewald 0.215
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kspace_modify diff ad
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input_file: in.fourmol
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pair_style: coul/long 8.0
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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 -2.3559062989381017e-02 1.2419746940389836e-01 3.6773919377435460e-02
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2 -4.3312499511010023e-02 -1.2940545786478130e-01 4.2368329334555532e-02
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3 -4.1090511809183392e-03 -1.0551610646304583e-03 1.3306404862247594e-03
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4 4.2446089912588310e-02 -4.9684775272718588e-03 4.3163056794198636e-03
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5 2.3499811890920229e-02 1.1359974734512111e-02 -1.6267450894700483e-02
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6 -1.2310803987491635e-01 1.7901317376486239e-01 1.3544593354232571e-02
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7 1.3496620025025632e-01 -1.8671301247059957e-01 -9.0069245927915487e-02
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8 2.4101811648340676e-01 -2.7047683572299908e-01 1.3424260278590608e-02
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9 -1.6102783211287894e-01 1.5729430747905715e-01 -9.4527005123362547e-03
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10 -5.3104652273768982e-02 5.5389629674367051e-02 8.2227241421613927e-03
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11 -7.0192098361258060e-02 7.5269881462812716e-02 4.7330221051256980e-03
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12 2.2450670464275199e-01 -1.8151230431938342e-01 -3.1196795237860096e-02
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13 -6.5340623980921053e-02 6.4129968234713480e-02 1.0474811967897506e-02
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14 -7.3960847853489248e-02 5.4597432143533693e-02 1.0248471389407203e-02
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15 -7.2643653595137594e-02 3.7893942455697237e-02 1.0500037852995043e-02
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16 -3.4774175911300803e-01 3.2917846221661612e-01 1.6929792420872256e-01
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17 3.3006769938022962e-01 -3.0524410115387501e-01 -1.8497053050694354e-01
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18 5.2708850586643785e-01 5.1243043099600449e-01 -4.4604774441583178e-01
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19 -2.0343614306628427e-01 -2.4454555641856374e-01 2.4778437601078010e-01
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20 -2.1563614663930278e-01 -2.9248454680272057e-01 2.4813586252172637e-01
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21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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29 0.0000000000000000e+00 0.0000000000000000e+00 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 -2.0387329742678935e-02 1.3093485626198467e-01 4.4941845234883940e-02
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2 -4.7190224794547327e-02 -1.3591566011769315e-01 3.4874814664466743e-02
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3 -4.1211083826759969e-03 -8.4396978751134918e-04 1.7553081065953371e-03
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4 4.2824292713787238e-02 -5.6946135413426290e-03 2.4590868069811534e-03
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5 2.3458478045016443e-02 1.0696770181014904e-02 -1.7448455829307621e-02
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6 -1.2354294993678852e-01 1.7625775426118406e-01 5.4611471808742741e-04
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7 1.3525616811583585e-01 -1.8757173987773404e-01 -7.7274432000122809e-02
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8 2.4306961559298867e-01 -2.7045133134989363e-01 2.3670636141555346e-02
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9 -1.6251791877317776e-01 1.5695333863221955e-01 -1.3810666834331926e-02
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10 -5.3421929184117957e-02 5.5794275459234426e-02 6.7768496881506256e-03
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11 -7.0594977492813057e-02 7.6403957714245907e-02 2.8353383786184601e-03
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12 2.2672095759286723e-01 -1.8117688574287416e-01 -2.5266618876046022e-02
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13 -6.5914691787391955e-02 6.3934857391220679e-02 8.8183103202033562e-03
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14 -7.4848063365856657e-02 5.4941937494976181e-02 8.1042650425130099e-03
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15 -7.3335632928108713e-02 3.7250978324250415e-02 8.2913944550204125e-03
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16 -3.4877583051352978e-01 3.3351834698654859e-01 1.6281666597009442e-01
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17 3.3087423876987276e-01 -3.0809932712483523e-01 -1.8187708498145894e-01
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18 5.4091814458990728e-01 5.3115175250231761e-01 -4.2121309828638348e-01
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19 -2.0915508523828744e-01 -2.5027627930253804e-01 2.3836304552818319e-01
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20 -2.2353933354661040e-01 -3.0241604635861430e-01 2.3639519785962915e-01
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21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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...
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