124 lines
7.7 KiB
YAML
124 lines
7.7 KiB
YAML
---
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lammps_version: 24 Dec 2020
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date_generated: Fri Nov 5 00:12:57 202
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epsilon: 1e-12
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skip_tests: gpu kokkos_omp omp
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prerequisites: ! |
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atom full
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pair coul/long
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kspace ewald/electrode
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fix electrode/conp
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pre_commands: ! |
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boundary p p f
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post_commands: ! |
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pair_modify compute no
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kspace_style ewald/electrode 1.0e-10
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kspace_modify gewald 0.23118
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kspace_modify slab ew2d
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fix fxcpm bot electrode/conp -1.0 1.805 couple top 1.0 symm on
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input_file: in.conp
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pair_style: coul/long 15.0
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pair_coeff: ! |
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* *
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extract: ! ""
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natoms: 44
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init_vdwl: 0
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init_coul: -9.72959727118154
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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 2.0780648532794574e-04 1.9949672015209092e-03 3.1005914149473983e+00
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2 -1.6777235182686229e-02 2.1481432256291342e-03 3.0881659196467974e+00
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3 6.0082164895560364e-04 5.1573260226633706e-03 3.1029192412328546e+00
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4 -1.6728974802490627e-02 6.1174723156885305e-03 3.0909324782862337e+00
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5 4.2029366155132364e-02 -2.3455526736195550e-03 -1.5659617577954639e+00
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6 5.5635790919204925e-02 -2.4542947062522690e-03 -1.5693827709331338e+00
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7 4.2014920784252015e-02 -7.5287470219124282e-04 -1.5671265392163825e+00
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8 5.5808767852333477e-02 -9.9105389808567764e-04 -1.5707104957299394e+00
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9 -5.0959878750421531e-02 -2.3630298689785432e-03 -1.5769250181497103e+00
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10 -3.3526564930579102e-02 -2.3802275431283235e-03 -1.5617801011657177e+00
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11 -5.1236396351794382e-02 -4.9531100598977304e-04 -1.5779995894034007e+00
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12 -3.3740693032952136e-02 -1.0210406243571671e-03 -1.5630986537874154e+00
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13 -1.1437102611352990e-03 -4.6454866413028723e-05 5.4282837980149275e-03
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14 2.3914999373115440e-03 -1.6478680244651225e-04 2.9802178734319302e-02
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15 3.9287193302652881e-05 -2.5715673267285195e-05 2.8944525105129492e-03
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16 2.0458480716482371e-03 -1.2119161321908680e-04 3.3689550843809465e-02
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17 -2.7146073277767458e-03 -8.2376243258224945e-04 2.6564130941474605e-02
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18 1.3669692885198122e-03 -4.2357196145490015e-04 3.2396141113926726e-02
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19 3.0143371860819919e-04 -8.6218593339584197e-04 2.6284521141350690e-02
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20 1.1542435168435086e-03 -2.7252318260839162e-04 3.4237916528138131e-02
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21 -1.2350056952573586e-03 4.8655691135364389e-04 5.9284283442393787e-03
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22 2.3656743884722833e-03 9.6575340844312564e-04 2.9811074931784812e-02
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23 4.6754986244969928e-05 3.0149464050351158e-04 3.4630785686112402e-03
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24 2.0301227080749681e-03 6.3879578068684975e-04 3.3653437189053448e-02
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25 -2.3656211013513085e-03 -8.0454594828768345e-04 2.8476980555362921e-02
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26 1.1566723797446984e-03 -3.9614599888570650e-04 3.2873323713155919e-02
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27 2.8784994028036509e-04 -8.3661697184444985e-04 2.8317655886021299e-02
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28 9.3882364605486616e-04 -2.3327601777843430e-04 3.4334676606415655e-02
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29 -4.7969977052125280e-04 -1.2933334305372763e-04 -1.2336987392568074e-02
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30 6.4733118786855018e-05 -1.3190918849005555e-04 -1.2737933567178899e-02
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31 2.4269094157913960e-04 -1.3093943526788605e-04 -1.2136133260084996e-02
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32 1.7452552740941009e-04 -1.1792779046242482e-04 -1.4181538324619818e-02
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33 -3.8366266481516418e-04 -7.1061854758754935e-05 -1.3699106365426129e-02
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34 2.8849004082561659e-05 -5.7838605310673273e-05 -1.3764181266896892e-02
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35 2.2648059665862354e-04 -7.2851385190898286e-05 -1.3537361892926624e-02
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36 1.2929221129083783e-04 -4.2862960950054417e-05 -1.4926105930886916e-02
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37 -4.7698025941706373e-04 2.9971529466656685e-04 -1.2393604822896297e-02
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38 6.4231095731185554e-05 2.7548977518459893e-04 -1.2789498345723030e-02
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39 2.4169204779864371e-04 3.0552093685810432e-04 -1.2193908285665970e-02
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40 1.7324998349441787e-04 2.2898000918153319e-04 -1.4225267020837271e-02
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41 -3.4345772150395259e-04 -9.8012060153888811e-05 -1.4482722052972288e-02
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42 2.0345466940577996e-05 -8.5250083485344193e-05 -1.4497101004472081e-02
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43 2.0917627239293082e-04 -1.0051271468149260e-04 -1.4335313646556430e-02
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44 1.1456796622437166e-04 -6.7553675788590515e-05 -1.5543196158603997e-02
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run_vdwl: 0
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run_coul: -29.2317829589917
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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 2.4590612609440857e-04 1.9614041218568765e-03 3.0874291949281156e+00
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2 -1.6646393233505169e-02 2.1136941574791466e-03 3.0751132981100078e+00
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3 6.3535217476582122e-04 5.1012487117746679e-03 3.0897301317927286e+00
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4 -1.6598677148313316e-02 6.0535154567108096e-03 3.0778495346381414e+00
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5 4.2257888534897002e-02 -2.3028533365964912e-03 -1.5593100596807519e+00
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6 5.5690508027606674e-02 -2.4104721624763751e-03 -1.5626897542440841e+00
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7 4.2243973130370163e-02 -7.6153220413262529e-04 -1.5604618260035836e+00
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8 5.5862703939049151e-02 -9.9825803703213855e-04 -1.5640031014325451e+00
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9 -5.1059409954744270e-02 -2.3195553026588225e-03 -1.5701677851024036e+00
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10 -3.3824298857146974e-02 -2.3375522139359138e-03 -1.5551647619109399e+00
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11 -5.1334079184640349e-02 -5.0583705005138380e-04 -1.5712298444761110e+00
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12 -3.4037363466305995e-02 -1.0275978089057552e-03 -1.5564691026885338e+00
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13 -1.1767076011504490e-03 -4.7681963272732622e-05 5.6177800544716184e-03
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14 2.3826294437743313e-03 -1.6349140124449456e-04 2.9836275824428979e-02
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15 4.1635367214844019e-05 -2.7287283914684824e-05 3.0967012748694925e-03
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16 2.0334138778396382e-03 -1.1986039772787435e-04 3.3679727731055237e-02
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17 -2.7026084826568802e-03 -8.1815079485725501e-04 2.6574868248546425e-02
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18 1.3603406762441217e-03 -4.1902595052937088e-04 3.2373613783594490e-02
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19 2.9940467686437024e-04 -8.5646794759971156e-04 2.6296909514905112e-02
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20 1.1469475577225445e-03 -2.6907093945665369e-04 3.4197589258157093e-02
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21 -1.2662578686531173e-03 4.9770031968890372e-04 6.1141650873547280e-03
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22 2.3568409810394990e-03 9.5671841592085414e-04 2.9844352492872525e-02
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23 4.8965507374742707e-05 3.1616579858330206e-04 3.6613180489820344e-03
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24 2.0177821554069235e-03 6.3083810187911375e-04 3.3643353017422446e-02
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25 -2.3537455003017483e-03 -7.9846295760147750e-04 2.8468250829639490e-02
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26 1.1507655048235946e-03 -3.9159985067611968e-04 3.2839870487003722e-02
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27 2.8582562554448933e-04 -8.3038492818153140e-04 2.8309777443009301e-02
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28 9.3274285761093460e-04 -2.2997823984283327e-04 3.4287630335266252e-02
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29 -4.7502414048888631e-04 -1.2847214455389338e-04 -1.2453998829891082e-02
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30 6.3675154563757683e-05 -1.3104204562344539e-04 -1.2848240218511109e-02
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31 2.4068203429809321e-04 -1.3007692195448727e-04 -1.2254443488117104e-02
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32 1.7286880375664635e-04 -1.1713944254614122e-04 -1.4279748536149259e-02
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33 -3.7975304094097081e-04 -7.0481503989777163e-05 -1.3805675914786021e-02
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34 2.8172580422571423e-05 -5.7414812953858361e-05 -1.3867744309035909e-02
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35 2.2448042926710653e-04 -7.2258368796574102e-05 -1.3645037267085276e-02
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36 1.2804302797391197e-04 -4.2547023166916530e-05 -1.5019384166440138e-02
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37 -4.7231656130618325e-04 2.9759414220405499e-04 -1.2510308090752389e-02
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38 6.3181133759038260e-05 2.7366531591578103e-04 -1.2899551129187765e-02
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39 2.3968383978790071e-04 3.0338116638640056e-04 -1.2311919409216518e-02
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40 1.7159804905743481e-04 2.2744508340905202e-04 -1.4323246783684990e-02
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41 -3.3986046011853858e-04 -9.7274166717458487e-05 -1.4583591616566855e-02
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42 1.9775995840423025e-05 -8.4675117269366511e-05 -1.4595729099929712e-02
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43 2.0725822207231305e-04 -9.9764702521259281e-05 -1.4437236974797736e-02
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44 1.1345006523014169e-04 -6.7103771021495711e-05 -1.5632251527466189e-02
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...
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