156 lines
11 KiB
YAML
156 lines
11 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:09:20 2021
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epsilon: 5e-11
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prerequisites: ! |
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pair tersoff/mod
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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
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pair_style: tersoff/mod
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pair_coeff: ! |
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* * Si.tersoff.mod 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: -271.724273648021
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init_coul: 0
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init_stress: ! |2-
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4.5327307609410205e+01 4.8520624491107647e+01 4.9902937603449239e+01 -9.5506101395831298e+00 3.2604807162960675e+01 3.7958926469664611e+00
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init_forces: ! |2
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1 -1.1892795399502771e+00 3.4257359265649283e+00 1.7874368716815203e+00
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2 -2.0954555386253193e+00 -1.7654085262330996e+00 -1.8532577270904687e+00
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3 1.1876001464899755e+00 1.9242256463464447e-02 -9.0670530051980969e-01
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4 -2.5214919613545845e+00 3.0505938787742286e+00 8.5556867413215532e-01
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5 -2.2339471154402832e+00 -4.0007755923806521e-01 1.2555572333857401e-01
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6 6.9406481651349439e-01 4.0779990387340961e+00 1.5289132846276394e+00
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7 -8.6448706557168098e-01 -9.4197647582959121e-01 3.4802822970950027e+00
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8 3.0016862396459620e-01 9.5380838768747189e-01 -1.3651064654046985e+00
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9 -6.9326758274324418e-01 -2.8733710553178735e+00 -2.4740438488877459e+00
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10 4.6147807167256832e-02 -2.2738498964512490e+00 -3.1717588361770170e+00
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11 3.7082399304089573e+00 -4.4335060560642923e+00 3.5780289702018742e+00
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12 -6.2207601922482070e+00 -4.2728239828918619e+00 -3.8672463790561697e+00
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13 -1.0545105917528064e+00 5.9534933227328537e+00 -1.2541339268562641e+00
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14 -1.9555282724792578e+00 4.9515688839071048e+00 7.5550610196808532e-02
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15 -4.3678587432815448e+00 5.2039733154082759e+00 -3.8907877292288418e+00
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16 2.0376392283211429e+00 4.1379151497046351e-02 7.3383531261943142e+00
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17 2.5868961445484082e+00 3.3855091049241492e+00 -4.3525116836709090e+00
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18 -2.0691760334270470e-01 1.1174781095513486e-01 3.9956653276596352e+00
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19 -1.7181968595197383e+00 -3.2977071933364370e+00 -6.7298506096511712e-01
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20 -6.6869704016886153e+00 6.5629477674615799e-01 8.5744900543907066e-01
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21 1.9661997284095161e+00 5.8407645448956558e-01 -2.1403769815463707e+00
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22 -6.4806179729927962e+00 5.2609892436594707e+00 -5.8464202950859878e+00
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23 2.1953645827992441e+00 3.8674084242261273e+00 1.6173483594542475e+00
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24 2.5151508371365794e+00 1.4617337639339514e+00 3.4414267080105279e+00
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25 1.0523978389374937e+00 -5.2326428640524392e-02 1.5897502115131033e+00
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26 5.9916481607205876e-02 -5.7366071373394922e-01 1.3123953222317677e+00
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27 2.9093832181966750e+00 -5.2366747707677330e-01 1.7866950461283684e+00
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28 8.9638119308977648e-01 1.9996170391979944e+00 4.7622873174925884e+00
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29 -3.7917232870403828e+00 1.3473159628039741e+00 -1.9274546986124070e+00
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30 -1.6130847767696728e+00 1.3894366643496951e+00 -1.0830830302555141e+00
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31 -1.3151578459616262e+00 1.8871395994432212e+00 -2.7011060864608827e-01
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32 -3.2712791280387572e+00 7.1096851908456316e-01 -1.2734746552927405e+00
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33 5.2911245069099460e+00 -3.4010540959332536e+00 3.6524180132002577e+00
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34 7.9555324781102921e-01 -1.0583159648069751e-01 1.3094669311144647e-01
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35 1.4066245523460814e+00 2.6509737902064234e-02 3.3189083125822227e+00
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36 -5.9348529189884658e-01 -3.0775310512793981e+00 7.3726020443945411e-02
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37 -2.1879917887538411e+00 1.8340593401715548e+00 -2.5952825292852104e+00
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38 -8.4063356882763829e-01 -5.1045205546434813e-01 7.5648910376227496e-01
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39 3.1966416370423723e+00 -1.7900106360847508e+00 -3.8176153923506142e+00
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40 5.0170678274997247e+00 -2.4371237670262533e+00 -2.7953264349333460e+00
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41 -2.2964879304419927e-02 -9.5684782238784027e-01 -8.4045745865603494e-01
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42 -3.7325596565462327e+00 -1.4944324070127959e+00 -6.6156987915423582e-01
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43 8.2163161790382777e-01 -5.6551284520222911e+00 3.5034152559291865e-01
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44 3.7094881869229743e+00 -4.0305786490774906e+00 2.4402506192353073e+00
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45 -2.5415464668779046e+00 2.3561442767971252e+00 -3.3698756670727792e+00
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46 -8.0311065526091541e-01 -1.8070192617844101e+00 5.9279212669666430e+00
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47 3.2198087191803304e+00 2.1050004196645218e+00 1.1081985447058491e+00
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48 1.1757816284297755e+00 -8.0697689137480266e-02 -2.5399512834746130e-01
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49 -3.1588233852954701e+00 -5.4636934937363648e+00 -3.0409687849567568e+00
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50 -2.7634926151772365e-01 3.1171696810177583e+00 -1.2591746592873654e+00
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51 -2.7543054752091045e+00 2.8286849763020028e+00 4.2904949083466351e+00
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52 5.8417676659988595e+00 -6.1620383217354462e+00 5.8373190892393598e+00
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53 4.3349543609042716e+00 3.8955013047694789e+00 2.4358913852148905e+00
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54 3.1961654886581568e+00 -3.9231725683375429e+00 -2.8101612958752145e+00
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55 1.7020114280700847e+00 -3.1207712150229097e+00 -4.5927309465946955e+00
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56 -7.2812157006377642e-01 2.7705521432161762e-01 -2.4526401278051879e+00
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57 1.4923040822370781e-03 -1.2901024427293186e+00 -1.9986655014236124e-01
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58 2.8839232710488920e+00 -1.4968148916784054e+00 1.9674510279452671e+00
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59 3.7290396548099451e+00 2.9236672921889610e+00 -3.5739265191731291e+00
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60 -3.3457486474429414e+00 -5.8722985930097442e+00 -3.2731439760160956e+00
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61 -1.2066779913281904e+00 1.8517791870265143e+00 -1.1888511310265368e+00
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62 -3.8148306661769911e+00 3.5439712709911046e+00 -2.7497767002061524e+00
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63 2.2829467996296282e+00 -4.8025431165588621e+00 -4.2319407270880682e-01
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64 3.5261103084670364e+00 3.7869432645771459e+00 5.8249511151439197e+00
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run_vdwl: -271.714376157296
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run_coul: 0
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run_stress: ! |2-
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4.5291635990231427e+01 4.8485451299856578e+01 5.0006323329447021e+01 -9.4533068028372274e+00 3.2503068989512613e+01 4.1820539511499151e+00
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run_forces: ! |2
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1 -1.1918947657502448e+00 3.4182958773698857e+00 1.7904564868842154e+00
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2 -2.1101687652926926e+00 -1.7881701543699076e+00 -1.8660770235856474e+00
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3 1.1499789392004445e+00 3.1318049610578491e-02 -8.7836200802514564e-01
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4 -2.4949798351279826e+00 3.0641251157847078e+00 8.2683039594171026e-01
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5 -2.2514955577372895e+00 -4.0959315506362581e-01 1.4354742156609324e-01
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6 7.5853679534759078e-01 4.0830865102857796e+00 1.5648769292874620e+00
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7 -8.3974616990465423e-01 -9.0802601082320589e-01 3.4467636036274385e+00
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8 2.8195376164759889e-01 9.4427386634072663e-01 -1.3590398824468315e+00
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9 -7.2160097669275269e-01 -2.9019044838478889e+00 -2.4980059604350489e+00
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10 4.0946707887443923e-02 -2.2856155090316705e+00 -3.1155390552923201e+00
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11 3.6678589716761860e+00 -4.3961534857252671e+00 3.5604440610775310e+00
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12 -6.2101124027422259e+00 -4.2512126616859582e+00 -3.8486449827950837e+00
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13 -9.8853767077466992e-01 5.9366458542951044e+00 -1.2068287185409750e+00
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14 -1.9856773352251442e+00 4.9508535035552033e+00 5.1907087118496953e-02
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15 -4.3566350756857020e+00 5.1863898887809476e+00 -3.8756259179244021e+00
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16 2.0353788519326228e+00 4.9821647276245828e-02 7.3076197835948200e+00
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17 2.5821777365174308e+00 3.3851247640671112e+00 -4.3213301779394904e+00
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18 -2.4549291837112097e-01 1.4426026229081668e-01 4.0126239996445410e+00
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21 1.9797928202781558e+00 5.3718467924465130e-01 -2.1771145177620359e+00
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22 -6.4696423803182013e+00 5.2723915719066827e+00 -5.8592496217440937e+00
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28 8.7379771231714587e-01 2.0317378135677826e+00 4.7721250877577734e+00
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29 -3.8000786622703515e+00 1.3577390750496805e+00 -1.9359663581396047e+00
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33 5.2596408986294385e+00 -3.3953058274223098e+00 3.6491746999779249e+00
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34 7.8735440926705513e-01 -1.0710243006169096e-01 1.3509866824790473e-01
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35 1.4141298152530650e+00 4.1771989288174272e-02 3.3205066097919014e+00
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36 -6.3852185084977320e-01 -3.0622700956246871e+00 3.1902126855895718e-02
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38 -8.3098475445602260e-01 -5.0280949345705794e-01 7.6501394520272248e-01
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39 3.1780625780963874e+00 -1.7750842543948364e+00 -3.8107959944239802e+00
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40 5.0673369602955054e+00 -2.4509029256628851e+00 -2.8122569560279720e+00
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57 -4.6903040027292120e-03 -1.3232888876597855e+00 -2.0467223907307161e-01
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58 2.8879619252105049e+00 -1.4685560725608238e+00 1.9392897818363339e+00
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60 -3.4120487353432085e+00 -5.9079921317921702e+00 -3.3313655490934528e+00
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61 -1.1947245972934262e+00 1.8614078819708402e+00 -1.1807010370078419e+00
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62 -3.8048373658391448e+00 3.5279689971056665e+00 -2.7361781562145961e+00
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63 2.2871253489947261e+00 -4.8341223399724607e+00 -4.5508414479585757e-01
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64 3.5904334294349534e+00 3.8516221789447722e+00 5.8638653440476931e+00
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...
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