157 lines
11 KiB
YAML
157 lines
11 KiB
YAML
---
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lammps_version: 10 Feb 2021
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tags: slow, unstable
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date_generated: Fri Feb 26 23:09:14 2021
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epsilon: 1e-12
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prerequisites: ! |
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pair comb
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pre_commands: ! |
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variable newton_pair delete
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if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
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post_commands: ! ""
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input_file: in.manybody-charge
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pair_style: comb
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pair_coeff: ! |
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* * ffield.comb Si Si Si Si Si Si Si Si
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extract: ! ""
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natoms: 64
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init_vdwl: -275.751881079493
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init_coul: 0
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init_stress: ! |2-
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3.8073194277509302e+01 4.1007495365110245e+01 4.4067573198243295e+01 -6.7552732749378990e+00 2.6726661722305337e+01 2.8094275792955896e+00
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init_forces: ! |2
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1 -7.7773551907908711e-01 2.8247596543345734e+00 1.3079009269893760e+00
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2 -1.8152130072687704e+00 -1.2009468378400960e+00 -1.4751291672023381e+00
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3 9.6298807688507981e-01 1.7113302865301083e-01 -8.9536582016243094e-01
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4 -2.1176913938245869e+00 2.6189129211243767e+00 5.8603896379596510e-01
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5 -1.9942883655888430e+00 -3.0219263787122536e-01 1.0216678225038286e-02
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6 1.6910572153724987e-01 3.3936919390381699e+00 1.3904510251446307e+00
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7 -7.8449600623721460e-01 -8.1141746577965734e-01 3.2110189378671823e+00
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8 3.0538058013638020e-01 8.3551040448756386e-01 -1.3235929328413472e+00
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9 -5.5780850209701516e-01 -2.3192138146720582e+00 -1.9907066175323656e+00
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10 7.6250831093931021e-02 -1.9542588043709501e+00 -2.6688334461821070e+00
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11 3.0386034695914814e+00 -3.5004996957229046e+00 2.9675425165642775e+00
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12 -5.3314164643294344e+00 -3.8204324736925050e+00 -2.8063654353378009e+00
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13 -4.4732786013323639e-01 4.7570778058875591e+00 -1.4163546943501750e+00
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14 -1.5602916114539045e+00 3.9210941524724778e+00 2.3900632778944365e-02
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15 -3.7176305594445793e+00 4.6429988530036121e+00 -2.8372682457950518e+00
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16 1.7066805653544286e+00 -1.1066100973446247e-01 5.9242603096373996e+00
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17 2.3198336153127173e+00 2.9483597098343073e+00 -3.5039826869216242e+00
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18 -3.9996692170122827e-01 3.0854391946539117e-01 3.3694424553353182e+00
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19 -1.2571312575531866e+00 -2.7334357936792051e+00 -3.8628454598797485e-01
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20 -5.7425222661453832e+00 2.0343375133520780e-01 1.0224770474164471e+00
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21 2.0536115751696906e+00 8.2665019797045047e-01 -2.0125073941326148e+00
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22 -4.9825508533193865e+00 4.1151022895598945e+00 -4.6945991414982364e+00
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23 1.9773508934595492e+00 3.2592055302022600e+00 1.0700298947591267e+00
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24 1.8894804040829110e+00 1.0247427913411720e+00 3.0353789059074590e+00
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25 7.6035693028898077e-01 -1.4868825364745319e-02 1.3589049480606676e+00
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26 1.4158978505625192e-01 -3.1434409104898958e-01 1.0844263743748441e+00
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27 2.2738874624511634e+00 -1.9314391781323362e-01 1.6015209849078811e+00
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28 4.3258413945855168e-01 1.9896686584754573e+00 3.9089144709495542e+00
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29 -3.0609567514736478e+00 1.0785760202953767e+00 -1.4442481625890624e+00
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30 -1.4604020796936199e+00 8.7509293399206489e-01 -8.7234062201891849e-01
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31 -1.3639960830898401e+00 1.5020815417757769e+00 -1.5372952064727685e-01
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32 -2.7924706099917005e+00 7.7513917762024498e-01 -8.9981286693726581e-01
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33 4.3462516719039055e+00 -2.5890297595737608e+00 2.9130917791315953e+00
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34 8.6702948604247421e-01 -6.6915597072292776e-02 4.0173126227729838e-02
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35 1.2333649639812814e+00 1.7569188905194899e-01 2.6141336237260435e+00
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36 -5.3825350734163113e-01 -2.5728132063936835e+00 -2.3160451967347812e-02
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37 -1.8213946820587967e+00 1.3435525863949602e+00 -2.0326823514567192e+00
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38 -9.1863548637690418e-01 -3.0373605361668954e-01 7.2967096452479241e-01
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39 2.9119584590224754e+00 -1.4073200526260301e+00 -3.5341351957817952e+00
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40 4.1511912453477073e+00 -1.9560455827727017e+00 -2.2568414069570721e+00
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41 -3.3733746501631856e-03 -9.0458206731973423e-01 -8.3342103506533238e-01
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42 -3.4494055350443045e+00 -1.3959725628665207e+00 -3.1129838792119902e-01
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43 1.0285546908996406e+00 -4.6957881003895379e+00 1.7273784019468774e-02
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44 3.1944436557772691e+00 -3.5114991775842181e+00 1.8132214173995469e+00
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45 -2.3485161709111262e+00 1.5760120206904780e+00 -2.8788633537567954e+00
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46 -5.2653152582365426e-01 -1.4446191368204930e+00 4.9838195090350981e+00
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47 2.6868585640903739e+00 1.7265316767888992e+00 7.6392468506300482e-01
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48 1.2747899188181782e+00 -2.7670763770165285e-01 -8.9752819527847638e-02
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49 -2.6996435637937308e+00 -4.1956451968554047e+00 -2.3350041480924268e+00
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50 -5.6197993856796291e-01 2.6648857728410960e+00 -1.1952716416604021e+00
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51 -2.0029715841449409e+00 2.0448853225242898e+00 3.7292313284873284e+00
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52 4.7052456990574951e+00 -4.9522855831556436e+00 4.5257645077258681e+00
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53 3.6332609816368979e+00 3.1007467579375110e+00 2.0930796308706414e+00
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54 2.6042732306409517e+00 -3.2869087438083451e+00 -2.2112248989753125e+00
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55 1.2186738350113355e+00 -3.0302157427484033e+00 -4.0989455583783956e+00
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56 -5.0104589734434946e-01 -3.0330365981819263e-02 -1.8943149238143051e+00
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57 -6.6665911733447908e-02 -8.4301867212566450e-01 -2.6020871941913154e-01
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58 2.5380346573775858e+00 -8.7661228264214486e-01 1.4960768217200413e+00
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59 2.9968798220086494e+00 2.5105114972286393e+00 -3.1785825283901530e+00
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60 -2.9309240327015966e+00 -5.0196306109850655e+00 -2.7042001796731974e+00
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61 -1.2139913595287466e+00 1.5502256830430707e+00 -1.1513544289412680e+00
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62 -3.1661341866163668e+00 3.0572378789319057e+00 -2.1766321256993351e+00
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63 2.4681627533803421e+00 -4.3463718591241030e+00 -2.6890657263468221e-01
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64 2.9466851841874400e+00 3.1594069934522051e+00 5.2240357776040334e+00
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run_vdwl: -275.783459965546
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run_coul: 0
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run_stress: ! |2-
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3.8014765489615172e+01 4.0945069309188604e+01 4.3999047304618138e+01 -6.7428911902544897e+00 2.6683372066660386e+01 2.8012308731515625e+00
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run_forces: ! |2
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1 -7.7534206913915771e-01 2.8219413188105253e+00 1.3054329854322777e+00
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2 -1.8130861104964291e+00 -1.1994378582483485e+00 -1.4733545605818472e+00
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3 9.6262413423273352e-01 1.7177196419171725e-01 -8.9514567281056201e-01
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4 -2.1151372557819039e+00 2.6154090557967375e+00 5.8319598241582238e-01
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5 -1.9932708833589743e+00 -3.0195546362841325e-01 1.0100738474149416e-02
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6 1.6761043312589871e-01 3.3914255628396850e+00 1.3893125684615457e+00
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7 -7.8406178333545773e-01 -8.1074032640200067e-01 3.2097784675201004e+00
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8 3.0528485889348239e-01 8.3510429361952188e-01 -1.3231160998218834e+00
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9 -5.5650502396062640e-01 -2.3178721582710784e+00 -1.9892744929129198e+00
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10 7.6636148089585868e-02 -1.9535760664139994e+00 -2.6672075564306685e+00
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11 3.0334142708807401e+00 -3.4962010429174333e+00 2.9634653854464106e+00
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12 -5.3237907143660212e+00 -3.8128153681100683e+00 -2.8003371193007176e+00
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13 -4.4494824281011508e-01 4.7509967202471213e+00 -1.4136935066319520e+00
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14 -1.5581267916203356e+00 3.9167644303299509e+00 2.6757555350685747e-02
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15 -3.7108162817126420e+00 4.6350796729234540e+00 -2.8304249142820872e+00
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16 1.7041447944666661e+00 -1.1393269201002276e-01 5.9145116848020773e+00
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17 2.3162590395805367e+00 2.9441962202331622e+00 -3.5000049380321943e+00
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18 -4.0014232990890441e-01 3.0796282485754389e-01 3.3665032517219542e+00
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20 -5.7350382502885031e+00 2.0173956623489531e-01 1.0196418942444634e+00
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21 2.0516494142785047e+00 8.2692009659286758e-01 -2.0101227303861360e+00
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22 -4.9718882211305306e+00 4.1049730962386928e+00 -4.6827330728700520e+00
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23 1.9763339865762555e+00 3.2565694611937772e+00 1.0673998501005904e+00
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24 1.8875859062636131e+00 1.0223259190226388e+00 3.0328207254896142e+00
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25 7.6007882281974215e-01 -1.4505469046660835e-02 1.3586263881199705e+00
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26 1.4142617841080299e-01 -3.1410042560692825e-01 1.0842536816375428e+00
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28 4.3384028401163910e-01 1.9887912984749150e+00 3.9031855999610907e+00
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29 -3.0591700441243037e+00 1.0767212806375315e+00 -1.4424137828933918e+00
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33 4.3399235010929829e+00 -2.5818570915550407e+00 2.9057580939567385e+00
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34 8.6694826333752439e-01 -6.6783355869965533e-02 4.0166291067436966e-02
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35 1.2326410175497016e+00 1.7672448679765296e-01 2.6119736967557130e+00
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36 -5.3817594019972581e-01 -2.5718664964791067e+00 -2.3238558061914272e-02
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38 -9.1836178459074791e-01 -3.0360327574790258e-01 7.2923752459227864e-01
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39 2.9086502488861363e+00 -1.4045959397349890e+00 -3.5305847433602628e+00
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41 -3.4963246649093449e-03 -9.0450957949459765e-01 -8.3342821373280440e-01
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43 1.0269897319794683e+00 -4.6909166388902737e+00 1.6128935654244003e-02
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58 2.5371442159965878e+00 -8.7526440055363264e-01 1.4949346718757783e+00
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61 -1.2139394584401273e+00 1.5493721114180057e+00 -1.1508838380601498e+00
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62 -3.1639283471459425e+00 3.0546678694930378e+00 -2.1747042794001317e+00
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63 2.4654069560179650e+00 -4.3414818100056856e+00 -2.6604151896673933e-01
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64 2.9397922209293519e+00 3.1520594954801795e+00 5.2155452896559638e+00
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...
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