125 lines
7.7 KiB
YAML
125 lines
7.7 KiB
YAML
---
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lammps_version: 23 Jun 2022
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tags: generated
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date_generated: Wed Sep 21 13:52:39 2022
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epsilon: 3e-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 pppm/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 pppm/electrode 1.0e-8
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kspace_modify gewald 0.23118
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kspace_modify slab 3.0
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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: 2.2156402256727614
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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 2.0996096688279944e-04 1.9837586784580306e-03 3.1004822661058822e+00
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2 -1.6783332510617883e-02 2.1368843599407611e-03 3.0880130470329230e+00
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3 6.0300296042517466e-04 5.1688381279905342e-03 3.1028182137891114e+00
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4 -1.6735061532950901e-02 6.1290626039690339e-03 3.0907879891042755e+00
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5 4.2014131860757913e-02 -2.3478381081742388e-03 -1.5658874682481487e+00
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6 5.5659823770659422e-02 -2.4566144388410410e-03 -1.5693278833316506e+00
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7 4.1999624791768865e-02 -7.5066218795240259e-04 -1.5670569809441617e+00
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8 5.5832732887661884e-02 -9.8883264742169940e-04 -1.5706605160409139e+00
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9 -5.0976953599115804e-02 -2.3653810185280950e-03 -1.5768945194236066e+00
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10 -3.3513771125456657e-02 -2.3824712764543426e-03 -1.5616806812004886e+00
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11 -5.1253442064492741e-02 -4.9304425051529275e-04 -1.5779738349804424e+00
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12 -3.3727836471637192e-02 -1.0188844490582761e-03 -1.5630041309277038e+00
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13 -1.1453068449918257e-03 -4.7335833322794788e-05 5.4292779404649470e-03
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14 2.3900993287279790e-03 -1.6878550058260119e-04 2.9808528147740175e-02
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15 4.0078428215627730e-05 -2.6184607051201481e-05 2.8941780231019881e-03
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16 2.0473353699190459e-03 -1.2552209515766962e-04 3.3684989110502959e-02
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17 -2.7210216747431955e-03 -8.2349543008294359e-04 2.6567504438257068e-02
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18 1.3656002828979516e-03 -4.2323438710338486e-04 3.2404938547366383e-02
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19 3.0785575286292939e-04 -8.6186674263511191e-04 2.6288541663855129e-02
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20 1.1555469330548321e-03 -2.7230960410720359e-04 3.4235148032534163e-02
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21 -1.2368093613861506e-03 4.8760847861882366e-04 5.9296798954256557e-03
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22 2.3643140421916085e-03 9.6975102599399746e-04 2.9817231402721564e-02
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23 4.7705653522709085e-05 3.0203836842154655e-04 3.4631818106649337e-03
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24 2.0316297431160258e-03 6.4335031755788927e-04 3.3648629802522749e-02
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25 -2.3728144718995455e-03 -8.0497592536520339e-04 2.8474707915345274e-02
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26 1.1555985481661916e-03 -3.9649433660109970e-04 3.2876098209196375e-02
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27 2.9459292459149998e-04 -8.3700881746301306e-04 2.8316136079038545e-02
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28 9.4027352090446912e-04 -2.3371025598546553e-04 3.4325153603153732e-02
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29 -5.2133856931286127e-04 -1.4498587872629142e-04 -1.2345168780426297e-02
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30 7.0344538924238829e-05 -1.4805754895657979e-04 -1.2765142487049358e-02
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31 2.7857644686035687e-04 -1.4667349483298643e-04 -1.2140095836769501e-02
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32 1.7479865631996218e-04 -1.3335074368636031e-04 -1.4152171307753206e-02
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33 -4.2607366742485959e-04 -7.2661709209033136e-05 -1.3713642029394900e-02
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34 3.4224570995904750e-05 -5.9352423088202727e-05 -1.3797063100154012e-02
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35 2.6332638434852483e-04 -7.4573909050170201e-05 -1.3548481212572565e-02
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36 1.2956589882656260e-04 -4.4469640559387641e-05 -1.4903750420442119e-02
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37 -5.1855202137555164e-04 3.1768672664149645e-04 -1.2402413876588990e-02
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38 6.9744637010106164e-05 2.9379923413403201e-04 -1.2817238930047764e-02
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39 2.7753815671547851e-04 3.2364879063853462e-04 -1.2198687630220518e-02
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40 1.7359211286247436e-04 2.4661766514410969e-04 -1.4196607980261094e-02
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41 -3.8501793941197521e-04 -9.8818538537990245e-05 -1.4472863167957050e-02
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42 2.5779944975443997e-05 -8.5975255466014692e-05 -1.4504933662725301e-02
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43 2.4535595442148292e-04 -1.0127263490049206e-04 -1.4321758087878972e-02
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44 1.1457678622968817e-04 -6.8200688092186871e-05 -1.5499407046729242e-02
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run_vdwl: 0
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run_coul: 6.662844717848837
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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 2.4838374656870440e-04 1.9503798034564181e-03 3.0873204052231675e+00
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2 -1.6652792550963507e-02 2.1026197438206527e-03 3.0749612313228378e+00
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3 6.3785681925848106e-04 5.1125747842690368e-03 3.0896293583134606e+00
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4 -1.6605065971975488e-02 6.0649203428150876e-03 3.0777057441315305e+00
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5 4.2242720963296274e-02 -2.3050719334346786e-03 -1.5592361839228894e+00
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6 5.5714272244614366e-02 -2.4127241272198356e-03 -1.5626351053810128e+00
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7 4.2228744507856318e-02 -7.5938680980830215e-04 -1.5603926173148708e+00
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8 5.5886400463161408e-02 -9.9610508394880446e-04 -1.5639532943562677e+00
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9 -5.1076260774663269e-02 -2.3218376339398856e-03 -1.5701372580807029e+00
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10 -3.3811558405906099e-02 -2.3397301017438945e-03 -1.5550660295253020e+00
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11 -5.1350900750795785e-02 -5.0363945411724615e-04 -1.5712039970018119e+00
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12 -3.4024561045577786e-02 -1.0255079139096881e-03 -1.5563752017113657e+00
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13 -1.1783355827329363e-03 -4.8584425213699084e-05 5.6187810005819084e-03
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14 2.3812433011153062e-03 -1.6745821939573657e-04 2.9842604329757397e-02
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15 4.2472634867315832e-05 -2.7784504406519571e-05 3.0964622176844602e-03
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16 2.0348857368272344e-03 -1.2415016403438035e-04 3.3675205082768264e-02
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17 -2.7089567432503573e-03 -8.1788662401764114e-04 2.6578231998707000e-02
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18 1.3589859834844708e-03 -4.1869284075205220e-04 3.2382362625908642e-02
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19 3.0575998684987288e-04 -8.5615261685325662e-04 2.6300918365183709e-02
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20 1.1482382726252934e-03 -2.6885864047674810e-04 3.4194853807722227e-02
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21 -1.2680891310638792e-03 4.9877122346546224e-04 6.1154164862940522e-03
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22 2.3554944751877239e-03 9.6068685589809240e-04 2.9850487598267021e-02
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23 4.9959016556344255e-05 3.1673714227676154e-04 3.6614479955528112e-03
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24 2.0192733259603224e-03 6.3534849028298586e-04 3.3638585635455770e-02
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25 -2.3608563352120440e-03 -7.9888874314704573e-04 2.8465994834953420e-02
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26 1.1497012824588045e-03 -3.9194609517719160e-04 3.2842627585052867e-02
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27 2.9249325092285189e-04 -8.3077344407106490e-04 2.8308269755484061e-02
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28 9.3417705968603434e-04 -2.3040781495046246e-04 3.4278191255128133e-02
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29 -5.1652528928022433e-04 -1.4404353042683099e-04 -1.2462150875064196e-02
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30 6.9288940488795056e-05 -1.4710788156542239e-04 -1.2875332550432134e-02
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31 2.7644608312646314e-04 -1.4573040212804145e-04 -1.2258366148270420e-02
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32 1.7312052380602741e-04 -1.3246895843787418e-04 -1.4250473428514749e-02
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33 -4.2201273060055557e-04 -7.2075937985441126e-05 -1.3820153961237609e-02
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34 3.3549241776445280e-05 -5.8924381188893540e-05 -1.3900492261623465e-02
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35 2.6119063773180797e-04 -7.3975274656908229e-05 -1.3656086631368676e-02
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36 1.2829798186810219e-04 -4.4146305074977061e-05 -1.4997087695938056e-02
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37 -5.1375024459660446e-04 3.1547360096919003e-04 -1.2519087424517190e-02
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38 6.8697062203298403e-05 2.9188411177715840e-04 -1.2927175328444108e-02
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39 2.7540798890579723e-04 3.2141722701930868e-04 -1.2316658300695350e-02
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40 1.7191884579607650e-04 2.4497453169432579e-04 -1.4294679585099376e-02
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41 -3.8125358429239129e-04 -9.8073404256391242e-05 -1.4573806404289218e-02
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42 2.5208712883704254e-05 -8.5394829999053783e-05 -1.4603558816163261e-02
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43 2.4329125095209453e-04 -1.0051714757303402e-04 -1.4423743772053488e-02
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44 1.1343880007511943e-04 -6.7742613833467660e-05 -1.5588639087563531e-02
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...
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