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 17:36:36 2022
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epsilon: 5e-12
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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 14 y final 0 14 z final 0 14"
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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
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pair_coeff: ! |
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* * CdTeSe.bop.table Cd Cd Cd Cd Te Se Te Se
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extract: ! ""
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natoms: 512
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init_vdwl: -227.97994545942925
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init_coul: 0
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init_stress: ! |2-
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2.3731851951993012e+03 2.4026764748764235e+03 2.4443935224096854e+03 -1.1217935284955479e+02 5.0150267242460234e+02 5.7848225583611622e+01
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init_forces: ! |2
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1 1.4195759348306503e+00 1.7481273862407398e+00 -1.6315446673798226e+00
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2 -5.8267249490644000e+00 -1.0985791925447321e+00 -1.1207374877978034e+00
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3 9.1289209690784334e-01 3.3335203238463427e+00 -8.5963223866246619e-01
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4 1.6389204890714795e+00 1.3039026882609965e+00 -4.9484490679080251e+00
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5 -9.2839304725386329e-01 -5.8117719895506017e+00 6.1937629658698490e-01
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6 -5.3225903490853399e-01 4.9386042351403736e+00 1.9118378359676738e+00
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7 -4.3255618765829178e+00 -4.6111357269151618e+00 1.6128073810684735e+00
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8 1.5621352230202963e+00 2.4576943059655738e+00 -3.1358471381984026e+00
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9 -4.5762270403062075e+00 -3.9204995617138256e+00 -4.6408361074025652e+00
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10 3.8618978567080492e-01 -4.8246691564338329e-01 -3.7526007097652707e+00
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11 3.8886726965590435e+00 -7.4853013192942122e+00 2.7200785210905498e+00
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12 -5.6266568499426759e+00 -6.2227590240145050e+00 -6.7641820953646690e+00
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13 -4.3804570960646827e-02 7.0660812443675223e+00 -2.1254460033091851e+00
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14 -2.3264793279923408e+00 5.8149114346133848e+00 9.5014618554408403e-01
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15 -2.6643932350496553e+00 7.5649277589491026e+00 -4.9108649122573347e+00
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16 2.6737629314017433e+00 -5.0915398133896550e-01 7.8962035104432831e+00
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17 5.7262605108143463e+00 4.7425067880882343e+00 -4.5038058719121619e+00
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18 -4.9473887052898951e+00 4.0798450821978554e+00 3.1816203338161162e+00
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21 3.8592658056762136e-01 -1.4883664004121251e+00 -7.4891167621271935e+00
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22 -8.4711417725865008e+00 5.8304026345660809e+00 -5.7015602936660814e+00
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23 3.4703238842964419e+00 5.3672084286227157e+00 1.6425403582705429e+00
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24 1.4758307254085318e-01 -4.4440595570772679e-01 -1.9985514139669980e+00
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25 1.2768197513559614e+00 -1.9626935538458878e+00 4.6100366856736636e+00
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26 -7.9632307275940961e-01 9.2714287543671503e-01 1.5745530755347881e+00
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27 2.9079688122457004e+00 -1.9990128786046213e+00 2.7522691633618712e+00
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28 -1.9073999781160791e+00 7.5224863143435705e-01 9.6918734307475400e+00
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29 -3.0255842484513087e+00 3.3927768650547545e+00 -6.0557570248338148e+00
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30 -1.9777415437497479e+00 2.7173694934385613e+00 -1.5121154723261836e+00
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31 2.8516330662165839e+00 6.5863021019722057e-01 9.9682042252288250e-01
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32 -1.2694222370832664e+00 -1.6824840764420210e+00 1.4704351852588360e+00
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33 5.2674360562050211e+00 -6.0617686790675211e+00 6.8823396185595680e+00
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34 2.8255869240030891e+00 5.6904879781155204e-01 -4.1019694038909005e-01
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35 2.7491421446431032e+00 -5.8950425422030746e+00 2.6664136521755877e+00
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36 -1.4664672204028711e-01 -2.6215180069154065e+00 -1.0023536422317326e-01
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37 -5.4264854916280294e+00 3.1861274425557808e+00 -2.4621905065315031e+00
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38 -4.9223803649007741e-01 -2.0994168912395974e+00 1.0341826371999758e+00
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39 3.1214774494329134e-01 1.3259891054874475e+00 1.7918011548657431e+00
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40 6.5130793689898008e+00 -3.2723792562526235e+00 -2.4706331889092485e+00
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43 -5.2880254735437372e-02 -9.3044017873725480e+00 5.3903157827665094e-01
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44 5.4794833467528061e+00 -3.9823140813443634e+00 1.7520342022459874e+00
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45 -1.9502947773022827e+00 1.4087782308016619e+00 -4.6291155485039441e+00
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46 -6.7619170227297509e-01 -2.7385233148839343e+00 7.9011495431946255e+00
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47 3.2984509246981224e+00 2.5465466239487262e+00 6.4412560518496127e+00
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48 2.9926198995220550e+00 1.1227621789585118e+00 -1.1715514374512126e+00
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49 -6.0184363883441039e+00 -5.8995798313669150e+00 -6.5047020901950985e+00
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50 -4.0447785236594713e+00 2.1475720317450655e+00 2.7880727552113167e+00
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51 -2.2706302554180815e+00 3.1887261857398665e+00 6.0722295140525935e+00
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52 6.5879217476416825e+00 -4.7407786148559108e+00 7.0014241493329390e+00
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53 3.4205271422307142e+00 4.0891124048782430e+00 2.4058331137301292e+00
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54 4.2285250761730503e-01 9.2479709012482259e-01 2.5886943324178663e-01
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55 7.1872624156609921e-01 -4.3800487908420749e+00 -4.7368255430831638e+00
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56 -1.6887711893761119e+00 3.5691661477992409e+00 -1.8056310608153550e+00
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57 4.4760703776560451e-01 -2.8488438161789245e+00 -5.6556377904905342e-01
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58 3.7504022956485126e+00 5.2062207617312362e-01 1.1329648840373554e+00
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59 4.7992092642675743e+00 8.3852493498050873e-01 -2.9586296564903010e+00
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63 9.0442915573980649e+00 -1.4095415165544936e+00 -3.3538829159648538e+00
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64 5.7753579505879156e+00 5.6893699296338172e+00 6.1188593723557201e+00
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65 1.4195759348306505e+00 1.7481273862407398e+00 -1.6315446673798228e+00
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67 9.1289209690782402e-01 3.3335203238463489e+00 -8.5963223866244065e-01
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run_coul: 0
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run_stress: ! |2-
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