77 lines
5.5 KiB
YAML
77 lines
5.5 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:09:54 2021
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epsilon: 4e-11
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prerequisites: ! |
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atom full
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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 npt temp 50.0 ${t_target} 1.0 aniso 1.0 1.0 100.0 drag 0.01 flip no
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input_file: in.fourmol
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natoms: 29
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global_scalar: 343.095604765377
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global_vector: ! |-
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36 1.4104106041871818 5.544125660512262 27.686084418162828 0.7043226445808922 1.523498251021069 24.83175835256217 0.059984390584387294 0.05988360800662691 0.1289951938025459 0.033166868532850516 0.032616875459535025 0.060704622622279256 0.31065873375184067 0.031231059239067528 4.6799092315332296e-05 0.38632917344330703 0.08291085151805419 0.0013258269540048562 23.54333018009125 1.1017323658211893 5.501797245253877 4.140336471802744 0.230619999607791 61.267194471795534 0.004636061307993073 0.004636061307993073 0.004636061307993073 24.59260327356766 23.7837469738805 82.38328256037414 0.061734311712517385 0.006206257016797189 9.299946980294684e-06 111.22164657602883 5.122678041400132 0.0013099297283524043
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run_pos: ! |2
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1 -3.8261786782382412e-01 2.6468375260657648e+00 -1.1358866558857095e-01
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2 2.3224967663088947e-01 3.1501493306692314e+00 -8.8938943152906980e-01
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3 -8.3366821530992929e-01 1.3264564928719427e+00 -6.2955763294346134e-01
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4 -1.7674423343775008e+00 1.5903125087550638e+00 -1.3418236316520025e+00
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5 -1.0489074332732624e+00 1.0002052144490552e+00 5.3384648773294430e-01
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6 1.9734054221674935e-01 2.8196998144870555e-01 -1.3563766651121183e+00
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7 2.7036903761914299e-01 -4.1567476799251324e-03 -2.7533565699026079e+00
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8 1.1502376941366608e+00 -5.0399607836818472e-01 -6.6654239812129035e-01
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9 1.3718420832651086e+00 -2.5832522657100565e-01 3.9009271154782077e-01
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10 2.0700300827708897e+00 -1.5216420281788050e+00 -1.0290437306551272e+00
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11 1.8098806512866314e+00 -2.0999528745943206e+00 -2.0635742488483979e+00
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12 3.0991569266597043e+00 -5.0827058508447021e-01 -1.7640639194482484e+00
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13 4.2066420146963246e+00 -9.3856424824123064e-01 -1.7840739805923906e+00
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14 2.6759472966061608e+00 -4.2762484336365691e-01 -2.9425522595040681e+00
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15 3.0644364333931815e+00 6.0269974361945522e-01 -1.3287470376302002e+00
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16 2.7346344468565036e+00 -2.5388669048484944e+00 9.1894737650898506e-02
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17 2.2708153728006124e+00 -2.2142714421119205e+00 1.4105188628785896e+00
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18 2.1794689204201152e+00 3.2158613383317078e+00 -3.9193829765158155e+00
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19 1.5385898525445398e+00 2.8059029720471163e+00 -4.7512616199090179e+00
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20 2.8437834873955286e+00 3.9225541871873801e+00 -4.3994885211210937e+00
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21 5.1185508411243816e+00 -4.3147059611177010e+00 -4.0393800923294645e+00
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22 4.5476101464339607e+00 -4.4530540913972452e+00 -4.9991212202659039e+00
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23 6.0009735431459301e+00 -3.7851395291272194e+00 -4.3357152175955482e+00
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24 2.1050697553615834e+00 3.3582327972429447e+00 3.6706882025446852e+00
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25 1.2889831450571050e+00 3.4895976759629157e+00 2.9356014190165141e+00
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26 2.6490744553004415e+00 4.2715134208112495e+00 3.7365778579561546e+00
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27 -2.1738202136583933e+00 -4.6125265700961151e+00 2.4814920287454054e+00
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28 -3.0012899885135189e+00 -4.2569536621455875e+00 1.8816161875271611e+00
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29 -1.4830692409518882e+00 -3.8095196882276410e+00 2.6611315389212198e+00
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run_vel: ! |2
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1 3.3240330987135813e-03 4.3348472804384443e-03 -7.7000850356568598e-04
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2 -1.7788564989713377e-03 -1.3033340996862442e-03 3.3101416084626834e-03
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3 -2.0736106571327740e-03 -2.9833723016999126e-03 3.0677418793886486e-06
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4 7.7912294662807273e-04 -3.0921958393268071e-03 2.8549261268555064e-03
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5 -4.1587002273456653e-03 -3.6518175878378690e-03 -5.8605014494220939e-03
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6 -1.0673219518891219e-02 1.2095185080065048e-02 3.5954871446313933e-03
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7 -1.3016092142144198e-04 -1.5438536332060906e-03 -8.6626684342265125e-03
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8 2.0883538800072188e-03 -3.1837196665129652e-04 1.1801128542985692e-02
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9 -1.6065275717747234e-03 1.4851083434963298e-04 -2.5301349369061935e-03
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10 9.3031302344406246e-03 -8.6622025962185441e-03 -5.3718824903226719e-03
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11 -1.2019843168147525e-03 4.3918657625861092e-04 3.4618217803594302e-03
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12 1.7788144047621368e-04 -2.6878343649230967e-04 -1.5175167351688945e-03
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13 -1.8807030955883249e-03 2.7155375226017805e-03 9.8699039446766083e-05
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14 2.9038215261273626e-03 -1.7898438773840987e-03 3.8737544018497979e-03
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15 1.8059365653976903e-04 -4.3808636795798338e-03 7.4140416456126444e-04
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16 2.6156852337186408e-03 -1.2844226093444698e-03 -7.6689169374931799e-03
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17 -2.0276918149482290e-03 1.6195218336326309e-03 5.6072249357656126e-03
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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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