1056 lines
79 KiB
YAML
1056 lines
79 KiB
YAML
---
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lammps_version: 4 May 2022
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tags: slow, unstable
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date_generated: Fri May 27 17:36:37 2022
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epsilon: 2e-11
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prerequisites: ! |
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pair bop
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pre_commands: ! |
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variable newton_pair delete
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if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
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comm_modify cutoff 14.0
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post_commands: ! |
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if "$(atoms)==64" then "change_box all x final 0 12 y final 0 12 z final 0 12"
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if "$(atoms)==64" then "replicate 2 2 2"
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input_file: in.manybody
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pair_style: bop save
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pair_coeff: ! |
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* * GaAs.bop.table Ga Ga Ga Ga As As As As
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extract: ! ""
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natoms: 512
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init_vdwl: -1148.2951596617143
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init_coul: 0
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init_stress: ! |2-
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4.0698184908336231e+02 4.2088251516850886e+02 4.3193060562915508e+02 -1.5085520991901365e+02 2.6551222619808277e+02 9.3130387974832473e+01
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init_forces: ! |2
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1 2.2733478653617217e-01 6.9511264332291500e-01 -4.7593864742582043e-01
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2 -3.9917689142455735e+00 -2.1142745735317297e+00 -9.8183322422220265e-01
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3 3.2886939243900909e-01 3.7142233666281386e+00 -1.1140172751077535e+00
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4 5.7273230568695647e-02 -4.2282350322373694e-02 -3.5169505554611815e+00
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5 -6.1441778610459075e-01 -2.7197544710857722e+00 9.8418273634043174e-01
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6 -3.5870362139427509e-01 3.9057458209784262e+00 1.7566860351568665e+00
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|
7 -2.1565658427668684e+00 -2.8486462071655758e+00 2.4755373886973366e+00
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8 1.2332326414004651e+00 1.8927303136995601e+00 -3.0449326962293579e+00
|
|
9 -3.4130906688641591e+00 -3.0630893550683687e+00 -2.8515105553645732e+00
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10 3.3126880575867929e-01 -2.0420546979552801e+00 -2.5341090312567740e+00
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11 2.4109329799413213e+00 -5.4189305962365237e+00 2.9845375190174130e+00
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12 -4.3076759775434610e+00 -5.2706443447540563e+00 -5.2625272640614558e+00
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13 -2.5680841380092584e-01 4.6478479388272103e+00 -1.5362011611985127e+00
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14 -1.8163789670943522e+00 4.1456892927211175e+00 8.1181832988396840e-01
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15 -3.3955088856102206e-01 4.9140444557110685e+00 -2.6218076303967091e+00
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16 2.1050340681365194e+00 -4.0886034304326907e-01 4.5570676586223389e+00
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17 4.5084394541373376e+00 3.4975658620827428e+00 -2.2747708284772759e+00
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18 -3.5317693280820812e+00 1.0776484099214196e+00 2.2669730917620412e+00
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19 -1.0156711457795526e+00 -2.9429691714075101e+00 -2.9726097507855942e-01
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20 -3.3374078561694533e+00 3.2520880196361350e+00 4.6624104271903404e+00
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21 -1.6799341963652035e+00 -4.7484884433277946e-01 -4.3168908337553793e+00
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22 -5.1806101138464182e+00 3.7496222034733924e+00 -3.8641361567785708e+00
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23 2.5634808307000325e+00 3.8910124098898939e+00 9.9098224919906186e-01
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24 1.1772919134718181e+00 1.3187396561824505e+00 -2.1645048451588007e+00
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25 5.1665887123844534e-01 -2.2975094699892892e-01 4.0309600946242892e+00
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26 6.9070088113432265e-02 -6.5042592574307412e-01 1.1249608446706567e+00
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27 2.3627944214539207e+00 -1.0403462760283888e-01 1.8276099081853283e+00
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28 -7.2805272482553818e-01 6.1285098125848458e-01 7.0903813294580509e+00
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29 -2.7873638010135409e+00 2.6422532409608324e+00 -4.9253834945434871e+00
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30 -1.9288047238375043e+00 3.6818295602214457e+00 -1.8892496770836626e+00
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31 2.7401551380783351e+00 1.1725509261828508e+00 1.0355153356814670e+00
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32 2.8247390355510904e-01 -8.5426266233728176e-01 -4.5830357316402903e-01
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33 2.4248512546793068e+00 -4.1880275677809928e+00 4.2854312214037984e+00
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34 2.9013701993768337e+00 1.1912338671045790e-01 2.4027217684213534e-01
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35 1.1110649029476507e+00 -4.1963599363126773e+00 2.6964014611498688e+00
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36 -2.9936011796923245e-01 -2.8733749983188601e+00 -3.2342142078200042e-01
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37 -4.0551456672359478e+00 1.4865791671360504e+00 -2.0437221103737837e+00
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38 -1.3946033445273649e+00 -1.5991227374969199e+00 1.2373850591628339e+00
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39 1.7407277298895645e+00 4.7138525967136469e-01 1.6266044797360426e+00
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40 4.7053135359016274e+00 -1.9999978509536380e+00 -2.3181510694324960e+00
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43 -8.4613536672271845e-03 -5.2243930677541526e+00 1.0488512175701561e+00
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44 3.5581635190956358e+00 -3.5057863386420385e+00 1.5480588881970241e+00
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45 -2.2155428311128249e+00 1.3055602267697171e+00 -3.4628471106265004e+00
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46 -2.4600824212763112e-01 -1.6355179522586636e+00 5.6107544158950882e+00
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47 2.3594019980032899e+00 2.5479001957386096e+00 3.1581158257485669e+00
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48 2.2721394711596772e+00 3.4862458661578005e-01 -3.5183075082571025e-01
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49 -4.9904872512466154e+00 -3.5359747085525672e+00 -4.1724154746182522e+00
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50 -3.5493307921449637e+00 1.0446119674274927e+00 8.8276484115355247e-01
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51 -1.7321754268600160e+00 2.1612332858060546e+00 4.0583960432430501e+00
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52 4.2339678264127043e+00 -4.4039240803194106e+00 3.7612403922323812e+00
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53 2.6635885781370443e+00 3.0931436256289428e+00 1.6708713550841501e+00
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54 8.7651049823697424e-01 7.6874234346093329e-01 -3.2399921667020359e-01
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55 8.3229026762817493e-01 -3.1383442339004026e+00 -3.3928505164161380e+00
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56 -1.4270049016930164e+00 4.0529768989598240e+00 -1.9979344572132889e+00
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57 9.0418363230704596e-02 -1.0598689914293176e+00 -3.2927474400287027e-01
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58 3.5741918661095067e+00 -5.8292263219128271e-01 1.4366224869556035e+00
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59 3.0359153290792138e+00 1.6827629413195146e+00 -2.8088882159902053e+00
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60 -1.3437977865164292e+00 -4.4010442381225561e+00 -2.4974023032235806e+00
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62 -2.2749371215521088e+00 3.3600739184147312e+00 -2.2482793489540525e+00
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63 5.5276560306466376e+00 -1.7222471161906128e+00 -2.0146673282517162e+00
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64 4.5674510924053191e+00 4.8005511894034747e+00 3.9347170870248958e+00
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65 2.2733478653617159e-01 6.9511264332291511e-01 -4.7593864742581954e-01
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66 -3.9917689142455668e+00 -2.1142745735317230e+00 -9.8183322422220065e-01
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67 3.2886939243900848e-01 3.7142233666281466e+00 -1.1140172751077488e+00
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68 5.7273230568691824e-02 -4.2282350322372854e-02 -3.5169505554611815e+00
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