157 lines
11 KiB
YAML
157 lines
11 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:17:50 2022
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epsilon: 5e-11
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skip_tests: gpu intel kokkos_omp
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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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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 shift -0.001
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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: -271.6447244475782
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init_coul: 0
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init_stress: ! |2-
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4.6467578511150705e+01 4.9672630447521129e+01 5.1076156386253835e+01 -9.5884521777215621e+00 3.2774050937983333e+01 3.8044769072311828e+00
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init_forces: ! |2
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1 -1.1945327845016744e+00 3.4404347943712756e+00 1.7962743648862558e+00
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2 -2.1071475352987754e+00 -1.7688444203665936e+00 -1.8620466055365370e+00
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3 1.1899962745991819e+00 1.7437113666502135e-02 -9.0625021511005799e-01
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4 -2.5304413212324115e+00 3.0648781519545678e+00 8.6022564695336801e-01
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5 -2.2401753389024321e+00 -4.0336905351600261e-01 1.2406956659205726e-01
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6 6.9650957270644254e-01 4.0905468831677085e+00 1.5325178170433358e+00
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7 -8.6911675556130641e-01 -9.4735576249996667e-01 3.4885785686084727e+00
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8 3.0074079056337677e-01 9.5669168244327940e-01 -1.3691402501040602e+00
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9 -6.9338849568836602e-01 -2.8820619168445445e+00 -2.4856795964568192e+00
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10 4.6638520371908854e-02 -2.2785527912364159e+00 -3.1821844995343413e+00
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11 3.7221930078457590e+00 -4.4479312723103002e+00 3.5868933819134727e+00
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12 -6.2450663880790014e+00 -4.2877677616135426e+00 -3.8805345552078281e+00
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13 -1.0588589449879247e+00 5.9766828377143266e+00 -1.2578380123576507e+00
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14 -1.9615356414615313e+00 4.9688993945891760e+00 7.6331845597450737e-02
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15 -4.3834396738712638e+00 5.2217595464037094e+00 -3.9049543497684303e+00
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16 2.0452533059859110e+00 4.2601532928650043e-02 7.3659239299753052e+00
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17 2.5955719288406867e+00 3.3972007119179901e+00 -4.3707785213745058e+00
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18 -2.0528492944347110e-01 1.1471639456647598e-01 4.0098987701532032e+00
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19 -1.7237575351349257e+00 -3.3052557476877595e+00 -6.7652826999219351e-01
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20 -6.7138568668931251e+00 6.5860974348566703e-01 8.5948993917890526e-01
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21 1.9742114073881845e+00 5.8505490808742078e-01 -2.1525493396585862e+00
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22 -6.5058811573652031e+00 5.2782453056661804e+00 -5.8675430701230553e+00
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23 2.2023083360587870e+00 3.8802430704792332e+00 1.6261847563909013e+00
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24 2.5226014816919888e+00 1.4689423245850439e+00 3.4535672253796781e+00
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25 1.0550765980632510e+00 -5.3725947013416431e-02 1.5948717710546678e+00
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26 5.8080754067770066e-02 -5.7564368537117383e-01 1.3164234920286564e+00
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27 2.9182515510729137e+00 -5.2719126822087592e-01 1.7948235547117499e+00
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28 8.9783882698739337e-01 2.0048959669364672e+00 4.7828622399508305e+00
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29 -3.8046886336210015e+00 1.3518947542714881e+00 -1.9318483702658500e+00
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30 -1.6196111626379648e+00 1.3938538157693876e+00 -1.0864768932321174e+00
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31 -1.3214441563505464e+00 1.8918181985012741e+00 -2.7284909414037040e-01
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32 -3.2854645445409112e+00 7.1270991044565513e-01 -1.2751668537430956e+00
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33 5.3106047885833760e+00 -3.4116023667986290e+00 3.6673370068697690e+00
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34 7.9570462198642677e-01 -1.0644951408487513e-01 1.3257555770959684e-01
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35 1.4117929491838686e+00 2.4555833176987729e-02 3.3295422980603511e+00
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36 -5.9274271412219603e-01 -3.0880957224444074e+00 7.4528435144694288e-02
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37 -2.1955951970825303e+00 1.8425382007214959e+00 -2.6058340998466032e+00
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38 -8.4045337400840647e-01 -5.1220996003306629e-01 7.5733931697378054e-01
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39 3.2060404384981487e+00 -1.7982148830366791e+00 -3.8355125579045843e+00
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40 5.0343863951967345e+00 -2.4475586408802559e+00 -2.8014822479801271e+00
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41 -2.2950777077556328e-02 -9.5823298812488811e-01 -8.4366462899746586e-01
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42 -3.7486997507888815e+00 -1.5032117300840788e+00 -6.6561054578331036e-01
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43 8.2336674271162202e-01 -5.6775961548555118e+00 3.5051778727725813e-01
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44 3.7235516362464245e+00 -4.0460873219480460e+00 2.4473727620865819e+00
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45 -2.5462650466866013e+00 2.3633058120250174e+00 -3.3828495858745562e+00
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46 -8.0735831619483456e-01 -1.8147929806890615e+00 5.9496202714573361e+00
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47 3.2308721712834281e+00 2.1100733377780463e+00 1.1141268607872858e+00
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48 1.1806503487609707e+00 -7.7728162914297960e-02 -2.5592459681851953e-01
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49 -3.1664312830143744e+00 -5.4855215129056027e+00 -3.0533333500939555e+00
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50 -2.7330265658298680e-01 3.1282560107733248e+00 -1.2627448507552148e+00
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51 -2.7615179822080700e+00 2.8441751262071908e+00 4.3062817197909080e+00
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52 5.8636676868046633e+00 -6.1830647588401257e+00 5.8618439800888540e+00
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53 4.3479011761277944e+00 3.9091084555711535e+00 2.4448882216153938e+00
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54 3.2065627118853004e+00 -3.9354205133704689e+00 -2.8195367136791050e+00
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55 1.7084989452221122e+00 -3.1342114546060431e+00 -4.6073639064590086e+00
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56 -7.2927890879879209e-01 2.7913815623009475e-01 -2.4620807980602830e+00
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57 3.4059834829156255e-03 -1.2940573443040992e+00 -2.0120823917344130e-01
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58 2.8936640558307225e+00 -1.5015662680069284e+00 1.9709163464631947e+00
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59 3.7437362575419542e+00 2.9319723588061919e+00 -3.5820780865428663e+00
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60 -3.3566092340649463e+00 -5.8965924536350842e+00 -3.2874323301458928e+00
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61 -1.2076606903428189e+00 1.8597331896792093e+00 -1.1923740008554173e+00
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62 -3.8279995879243911e+00 3.5559990162835984e+00 -2.7587797996461734e+00
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63 2.2925741055557665e+00 -4.8170901357946256e+00 -4.2697180042074612e-01
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64 3.5383040133234429e+00 3.8000319548335781e+00 5.8513232008994622e+00
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run_vdwl: -271.63496299570556
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run_coul: 0
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run_stress: ! |2-
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4.6431311675968516e+01 4.9637001235985352e+01 5.1179498373012819e+01 -9.4909738128374883e+00 3.2671491357535999e+01 4.1923374723671643e+00
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run_forces: ! |2
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1 -1.1971763469115770e+00 3.4329433574168018e+00 1.7992983968560408e+00
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2 -2.1218748377346368e+00 -1.7917042093910145e+00 -1.8749147871134704e+00
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3 1.1522417254835080e+00 2.9565109201502793e-02 -8.7777302961536208e-01
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4 -2.5038460480603892e+00 3.0784219390213088e+00 8.3138308910545478e-01
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5 -2.2577910231899310e+00 -4.1294210990273972e-01 1.4215009398415268e-01
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6 7.6118810015001315e-01 4.0956350580808181e+00 1.5686070824025424e+00
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7 -8.4427957794680886e-01 -9.1325340684284262e-01 3.4549464057447548e+00
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8 2.8244765224719748e-01 9.4714066192013391e-01 -1.3630649263515628e+00
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9 -7.2182509344530654e-01 -2.9107103933159255e+00 -2.5097045555820690e+00
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10 4.1397370624866175e-02 -2.2903429902096515e+00 -3.1257738648687674e+00
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11 3.6816344005448483e+00 -4.4104354461596191e+00 3.5692155233489058e+00
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12 -6.2343473314276903e+00 -4.2660387537925395e+00 -3.8618364525326960e+00
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13 -9.9260684059792736e-01 5.9597563820150450e+00 -1.2103487586605945e+00
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14 -1.9917776542426129e+00 4.9681319392939667e+00 5.2637858816057398e-02
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15 -4.3721454144905643e+00 5.2040685595068554e+00 -3.8897087894953435e+00
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16 2.0429619341566179e+00 5.1046360328916129e-02 7.3350769004013356e+00
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17 2.5908171207621029e+00 3.3968009856623365e+00 -4.3394740442435644e+00
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18 -2.4403434782103506e-01 1.4732556884435288e-01 4.0269094495111677e+00
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21 1.9878775184492916e+00 5.3803314102883215e-01 -2.1894456819915846e+00
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22 -6.4948139665311215e+00 5.2896339289594554e+00 -5.8803535760804095e+00
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23 2.2176751529064851e+00 3.9012722284958894e+00 1.6510879621374910e+00
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25 1.0554950308318036e+00 -4.5637154900322663e-02 1.5726189369771304e+00
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26 4.5917197056736997e-02 -5.5975463125098557e-01 1.3248246345189196e+00
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33 5.2790114598214242e+00 -3.4058135898871411e+00 3.6640438455362370e+00
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34 7.8748479638978508e-01 -1.0771571925110601e-01 1.3676712373995858e-01
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36 -6.3791096025136140e-01 -3.0727797525429019e+00 3.2528026548384326e-02
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38 -8.3074288114862704e-01 -5.0453465842469014e-01 7.6589962863907779e-01
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40 5.0847968428333630e+00 -2.4613691027976619e+00 -2.8184843835696491e+00
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57 -2.7990479867679441e-03 -1.3273327216168196e+00 -2.0602539008760049e-01
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62 -3.8179691758225247e+00 3.5399462193299338e+00 -2.7451063510196310e+00
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64 3.6027960550152676e+00 3.8649252631032383e+00 5.8903421688741702e+00
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...
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