forked from lijiext/lammps
159 lines
11 KiB
YAML
159 lines
11 KiB
YAML
---
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lammps_version: 10 Mar 2021
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date_generated: Wed Mar 24 12:24:38 202
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epsilon: 5e-13
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prerequisites: ! |
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pair mliap
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pair zbl
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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: hybrid/overlay zbl 4.0 4.8 mliap model quadratic W.quadratic.mliap.model
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descriptor sna W.quadratic.mliap.descriptor
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pair_coeff: ! |
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1*8 1*8 zbl 74 74
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* * mliap W W W W W W W W
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extract: ! ""
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natoms: 64
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init_vdwl: 310.670038860846
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init_coul: 0
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init_stress: ! |2-
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5.6259528842196187e+02 5.7316629871796738e+02 5.8790591480137323e+02 -1.8189500835315549e+01 1.3614672500307736e+02 5.6212035897053383e+00
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init_forces: ! |2
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1 -1.7332406552612252e+00 9.6965139437668633e+00 5.8109280039223741e+00
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2 -8.4506855506966403e+00 1.7517630868906400e+00 -5.8585143024763751e+00
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3 1.3067558540335114e+00 2.4533443839399922e+00 -5.3832194918864029e-01
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4 -5.4997504048583030e+00 8.6507394288895618e+00 3.5210921442144869e+00
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5 -5.4578004799253836e+00 -3.8166835957403560e+00 -1.9324965001410375e+00
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6 1.8068295611859355e+00 7.7167110612740411e+00 2.2464754671860354e+00
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7 -1.4615233556948404e+00 -4.5523205969121312e+00 5.2307165009286525e+00
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8 1.3470528830761590e+00 1.1150099302890997e+00 -2.4124956929134638e+00
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9 1.8536678547304528e+00 -5.9192817641183115e+00 -8.9231779770120117e+00
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10 -1.6830129533144051e+00 -2.0004948002622096e+00 -6.7940188134883588e+00
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11 9.3899899055663916e+00 -9.6096061996623181e+00 5.4294046031393410e+00
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12 -1.8440182258152287e+01 -9.1578611598783599e+00 -6.9019373206621033e+00
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13 -1.4789077352315048e+00 1.6126223605834220e+01 -2.3399418562200816e+00
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19 -4.1904376957856400e+00 -3.2045372808825174e+00 -1.1178952155997879e+00
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21 7.8962692301193274e+00 3.0756220916596053e+00 -1.0060035052224105e+01
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22 -1.6638865872488534e+01 7.3242501928548176e+00 -1.1470088145525292e+01
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23 3.1098873977160020e+00 8.9978923066815906e+00 7.3796685128197010e+00
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25 2.7135762879995773e+00 1.2688233449033359e-01 2.7652325878214103e+00
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26 -2.5567333671028858e+00 -1.5012729784955012e+00 3.8180756571583805e+00
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27 5.4933629833598179e+00 -3.5852699914334007e-01 5.6772577899252621e+00
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28 2.1583223591405485e+00 2.5602854563986126e+00 1.2987493211097293e+01
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29 -9.3928065614100227e+00 8.1231719788253520e-01 -3.4139694444606663e+00
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31 -4.5532920832558466e+00 2.9334735012590949e+00 -2.2603005294374805e+00
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32 -1.1131319171235056e+01 4.0773060096293179e-01 2.3495354245782185e-01
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33 1.1946312975015427e+01 -4.8997346173109610e+00 8.5135451343035555e+00
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34 2.2567306848110924e-01 -9.7924723339198039e-01 1.7583322195512454e+00
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36 -9.5804648131257442e-02 -6.2355391184959963e+00 -1.1533359083409473e+00
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37 -5.1866584177272408e+00 5.2276382338316552e+00 -9.4551207183301855e+00
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38 -1.1543907922565189e+00 -1.2217116705851163e+00 7.8535042419588308e-01
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39 7.5764294215464227e+00 -4.6563914581780939e+00 -1.4559998851452969e+01
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40 1.1962426631242364e+01 -6.5095442931054395e+00 -3.2593809840204688e+00
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42 -1.2872945210845128e+01 -6.7834573750437004e+00 -6.3019087398505946e-01
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43 2.5785048972790117e+00 -1.6923099420445759e+01 -1.3360019377139212e+00
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45 -1.2398099447130371e+00 5.0658390044921555e+00 -9.2322482748129762e+00
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47 6.2057343183031417e+00 3.7310981833648289e+00 4.8205098133270914e+00
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48 3.3963650236743295e+00 2.0831245825926228e+00 -1.2673031459768591e+00
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50 -1.9920275269520710e-01 7.0107508582593869e+00 -2.6708325452002271e+00
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51 -9.3660629689657249e-01 1.1809167034995344e+01 9.8986119959157612e+00
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52 1.2220659999225337e+01 -1.2024509026677922e+01 1.4962970527017067e+01
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53 7.4348387428600198e+00 7.7548706874243649e+00 4.1933368746931752e+00
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54 7.0105713161150085e+00 -7.7007180274608169e+00 -6.5961935960226112e+00
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55 3.2473798770902653e+00 -9.0385173613511878e+00 -8.5508326243716120e+00
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56 4.2348804882267466e-01 4.3169490550492495e-01 -5.3478203134943731e+00
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57 3.5009508489349979e+00 -3.3027079935021968e+00 -2.1184761311459956e+00
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58 9.2468424036384231e+00 -4.5181490794556876e+00 2.4559890235342761e+00
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59 9.9448793924013952e+00 4.5973129034833260e+00 -2.2322113512955504e+00
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60 -3.6986806985028280e+00 -1.7543528229443428e+01 -1.0133821358926038e+01
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61 -2.2233420196353229e+00 6.0781304306653574e+00 -1.8495331839082056e+00
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62 -1.2719363808848012e+01 8.6073749589883608e+00 -4.9797073704539283e+00
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63 7.9457470990016770e+00 -9.7673000016796276e+00 -4.3317841246475552e-01
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64 9.3812874011747454e+00 7.3062141638106093e+00 2.1744814847410481e+01
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run_vdwl: 310.495392494539
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run_coul: 0
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run_stress: ! |2-
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5.6245390685235475e+02 5.7310155923142815e+02 5.8811705982147669e+02 -1.8382792415481248e+01 1.3530908723557451e+02 6.7996805811527254e+00
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run_forces: ! |2
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1 -1.7474911328125362e+00 9.6453508706584969e+00 5.8264070485591564e+00
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2 -8.4157283593600489e+00 1.6574874271599898e+00 -5.8310589262897814e+00
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3 1.2088949261773574e+00 2.4669650164003505e+00 -4.1375090165872641e-01
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4 -5.4649039359012761e+00 8.6435152499830856e+00 3.4462094837625115e+00
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5 -5.4958328716797862e+00 -3.8484174335646353e+00 -1.8816778997456991e+00
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6 1.9551787223560284e+00 7.7494231202147503e+00 2.2973472684776728e+00
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7 -1.4123397167898091e+00 -4.4576559389423105e+00 5.1606908467828738e+00
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8 1.3003903361118314e+00 1.1090418970773539e+00 -2.4122402377787160e+00
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9 1.7752795626830657e+00 -5.9789440759859360e+00 -8.9434548975396595e+00
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10 -1.7012447055310522e+00 -1.9935230569531357e+00 -6.6673307006625988e+00
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11 9.2689566064779427e+00 -9.5287746372607316e+00 5.4104731087638704e+00
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12 -1.8405278855921495e+01 -9.0991584859228194e+00 -6.8488708319775853e+00
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23 3.1438035132341287e+00 9.0208182590437627e+00 7.4001520562013852e+00
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36 -1.7696676342095063e-01 -6.2050030582426956e+00 -1.2610314329006926e+00
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38 -1.0982182558331921e+00 -1.1973914898033993e+00 8.2357032136004271e-01
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62 -1.2705161798029133e+01 8.5765301471185520e+00 -4.9056271749898661e+00
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63 7.9321561763633355e+00 -9.8033451737328594e+00 -4.9729640856821433e-01
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64 9.4795662420049851e+00 7.4221786097433808e+00 2.1786648548971794e+01
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...
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