forked from lijiext/lammps
77 lines
4.8 KiB
YAML
77 lines
4.8 KiB
YAML
---
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lammps_version: 21 Jul 2020
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date_generated: Thu Aug 20 11:33:32 202
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epsilon: 2e-13
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prerequisites: ! |
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atom full
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fix heat
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pre_commands: ! ""
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post_commands: ! |
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region half block 0 EDGE EDGE EDGE EDGE EDGE
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fix move all nve
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fix test solute heat 1 1.0 region half
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input_file: in.fourmol
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natoms: 29
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global_scalar: 1.00050043255327
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run_pos: ! |2
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1 -2.7045516854545643e-01 2.4912167937864709e+00 -1.6695868522994808e-01
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2 3.1012617560237793e-01 2.9613834371126906e+00 -8.5458315336628909e-01
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3 -7.0398863920666477e-01 1.2305544115512577e+00 -6.2777309238165202e-01
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4 -1.5818158490525842e+00 1.4837406020806230e+00 -1.2538713005425373e+00
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5 -9.0719780571723585e-01 9.2652122977761775e-01 3.9954214194872850e-01
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6 2.4803174746198961e-01 2.8348755820178456e-01 -1.2311043034768421e+00
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7 3.4142784734251791e-01 -2.2734964370299704e-02 -2.5296325573005434e+00
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8 1.1744083319824079e+00 -4.8866975195490364e-01 -6.3760413753730216e-01
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9 1.3800790647277690e+00 -2.5278646285306139e-01 2.8365071702435513e-01
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10 2.0512683803876071e+00 -1.4605838781881519e+00 -9.8334128330337756e-01
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11 1.7877533188141610e+00 -1.9922407291459043e+00 -1.8891472445992543e+00
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12 3.0063294371894229e+00 -4.9014686486039077e-01 -1.6232434055398743e+00
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13 4.0516460250452999e+00 -8.9189262415286041e-01 -1.6400272144528243e+00
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14 2.6067032009635347e+00 -4.1802400079391500e-01 -2.6635239882033113e+00
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15 2.9693983903025920e+00 5.5411639147029756e-01 -1.2340872509024579e+00
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16 2.6748251207092570e+00 -2.4125155700112826e+00 -2.3741759570257169e-02
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17 2.2152664499600916e+00 -2.0897128530550053e+00 1.1966066554673667e+00
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18 2.1369701704203949e+00 3.0158507413960924e+00 -3.5179348337433018e+00
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19 1.5355837136092656e+00 2.6255292355411730e+00 -4.2353987779904410e+00
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20 2.7727573005683035e+00 3.6923910449619388e+00 -3.9330842459138440e+00
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21 4.9040128073044897e+00 -4.0752348172812738e+00 -3.6210314709701157e+00
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22 4.3582355554436569e+00 -4.2126119427280502e+00 -4.4612844196300676e+00
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23 5.7439382849296994e+00 -3.5821957939270987e+00 -3.8766361295925256e+00
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24 2.0689243582394625e+00 3.1513346907196507e+00 3.1550389754780550e+00
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25 1.3045351331486805e+00 3.2665125705830844e+00 2.5111855257419240e+00
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26 2.5809237402709475e+00 4.0117602605480149e+00 3.2212060529088347e+00
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27 -1.9611343130332981e+00 -4.3563411931332059e+00 2.1098293115552846e+00
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28 -2.7473562684515063e+00 -4.0200819932382226e+00 1.5830052163435782e+00
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29 -1.3126000191364560e+00 -3.5962518039480784e+00 2.2746342468739522e+00
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run_vel: ! |2
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1 8.1713962875410717e-03 1.6517945647642824e-02 4.7898933561615793e-03
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2 5.5095519596435414e-03 5.2773074753686890e-03 -1.3870456038348009e-03
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3 -8.2362259603719554e-03 -1.2919723153061063e-02 -4.0940961198097777e-03
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4 -3.7697810082129427e-03 -6.5725964216033200e-03 -1.1188515654343757e-03
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5 -1.1022290474803397e-02 -9.8903287993508948e-03 -2.8409899187084964e-03
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6 -3.9886816732150651e-02 4.7075046515431755e-02 3.7339317277500464e-02
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7 9.0276635550386880e-04 -1.0186959206607624e-02 -5.1841633648081399e-02
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8 7.9388736789968942e-03 -3.3742708995381609e-03 3.4736964735818832e-02
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9 1.5863501003969612e-03 3.7198864635328466e-03 1.5153559452646726e-02
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10 2.9354733202945054e-02 -2.9393160374179380e-02 -1.5106209164545806e-02
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11 -4.8236546630161829e-03 -3.7889846952872887e-03 -2.4047486728993660e-03
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12 2.2910776416666390e-03 -3.5784362521244621e-04 -3.1033633017964381e-03
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13 2.8222434313042825e-03 5.9073526148816164e-03 -8.1250421746043272e-04
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14 3.5349142603834597e-03 -5.8843039888813340e-03 -4.0296209225974041e-03
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15 -1.9410409672033242e-03 -5.9329655599777795e-03 6.3753187167065965e-03
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16 1.8767835151863348e-02 -1.3336066982564815e-02 -4.5847831610948575e-02
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17 -1.2959756512480821e-02 9.8115334427568059e-03 3.7498986341988394e-02
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18 -8.0065793226746817e-04 -8.6270466929210703e-04 -1.4483041112966397e-03
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19 1.2452390846436621e-03 -2.5061097049724470e-03 7.2998630961219231e-03
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20 3.5930060240726503e-03 3.6938860330500011e-03 3.2322732675016358e-03
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21 -1.4689220686475331e-03 -2.7352126893593113e-04 7.0581627989192426e-04
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22 -7.0694199262534164e-03 -4.2577148912042589e-03 2.8079117896760648e-04
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23 6.0446963094815875e-03 -1.4000131608149012e-03 2.5819754868879928e-03
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24 3.1926367355502542e-04 -9.9445666196931650e-04 1.4999996018086635e-04
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25 1.3789754403736464e-04 -4.4335894907964954e-03 -8.1808137008148229e-04
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26 2.0485904030824865e-03 2.7813358626968899e-03 4.3245727146194084e-03
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27 4.5604120757971478e-04 -1.0305522973693762e-03 2.1188058947067844e-04
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28 -6.2544520867522093e-03 1.4127711163589287e-03 -1.8429821878561329e-03
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29 6.4110631452801183e-04 3.1273432724636127e-03 3.7253671109057549e-03
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...
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