162 lines
11 KiB
YAML
162 lines
11 KiB
YAML
---
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lammps_version: 17 Feb 2022
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tags: unstable
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date_generated: Fri Mar 18 22:17:48 2022
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epsilon: 2e-12
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skip_tests:
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prerequisites: ! |
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pair nb3b/harmonic
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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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variable units delete
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variable units index real
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post_commands: ! |
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change_box all x final 0 4.2 y final 0 4.2 z final 0 4.2
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velocity all scale 100.0
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input_file: in.manybody
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pair_style: nb3b/harmonic
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pair_coeff: ! |
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* * MOH.nb3b.harmonic M M O O H H H H
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extract: ! ""
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natoms: 64
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init_vdwl: 2654.8215565242403
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init_coul: 0
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init_stress: ! |-
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-5.1017158429026651e+01 -1.3611903256981696e+01 6.4629061686009067e+01 -8.7135857294938191e+01 -1.1070515375917164e+02 7.5452837495497633e+01
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init_forces: ! |2
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1 -1.0877972789090633e+01 2.7818609977822151e+00 5.3286346737471801e-01
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2 2.3844946347198697e+00 3.8120293270515626e+00 -1.7852915817427366e+01
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3 -5.5060972496922012e+01 -1.4649767245154461e+01 -8.0050176965474122e+01
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4 1.7259636030947714e+01 9.3366797180178907e+00 1.5880959275683665e+01
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5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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6 1.7794992633465359e+01 -5.3419222655618320e+01 1.6321598833864002e+01
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7 -6.7476300345434893e+01 6.2036681257356090e+00 -7.5139089756926083e+01
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8 -2.4916802467563383e+02 3.9421473842157511e+00 -3.9134655098942254e+01
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9 -4.2488750688310093e+00 4.0608847565742447e+00 -1.2332028245418186e+01
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10 -5.6132393889097036e+00 1.7823276348533055e+00 1.2023878783019342e+00
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11 2.7495846047096700e+02 3.6847059220182459e+01 -3.5747872835095954e+01
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12 -8.5777111027672873e+01 -6.6703893761473649e+00 3.6593219992613264e+01
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13 2.8150260504826656e+00 4.6881843084850182e+01 -2.8703190101594132e+00
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14 4.3310482261409405e+01 5.7711396678423561e+01 5.5582267493210210e+01
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15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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16 1.2606972666826963e+00 -2.9949919839800152e+01 -3.8329654261193085e+01
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20 3.0523826465323211e+01 -2.7070245767455226e+01 5.8408159705563616e+00
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21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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23 7.4409325483379803e+01 -6.1338064797828309e+01 -4.0331673797102184e+01
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24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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26 -7.2440757908713049e-01 -1.5411185566412183e+01 3.6729264463045794e+00
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27 1.4857759801010695e+02 -8.7246598153787403e+01 3.5575180405196285e+00
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28 1.1863298792067371e+02 8.2702860857456869e+01 1.5436298352562847e+00
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29 4.7621783523283590e+01 2.8039369004096750e+00 2.7605524532590053e+01
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30 2.8830156773978769e+02 -3.2784354352079447e+01 1.0018854518372478e+01
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33 -5.8839244877108614e+00 4.3985789859461818e+01 2.3192635019620489e+01
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34 -8.7966629741582576e+00 -3.7772557274042633e+00 -5.0822108474305443e+00
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35 -1.1045699552194318e+02 -2.5865892104728207e+01 -3.3353488725325462e+01
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36 -3.9928053482362905e+01 -3.7650338080860749e+01 -8.6463197758339003e+00
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38 3.7625199613228766e-01 -5.9409197479738708e+01 1.1096821440484145e+01
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40 -4.2079999725616096e+02 1.5030064155408525e+01 2.9502576524714826e+01
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41 -7.1831348401232091e+00 2.3501863961013282e+01 3.3211487338838609e+01
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42 -5.4333378031078610e+00 -3.8222885761439054e+00 5.2740780894998984e-01
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43 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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44 6.3343303260433999e+01 4.9488759873343774e+01 5.0212324296502423e+01
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45 4.2425954317559700e+02 5.6875319339115556e+01 -2.5998498159230604e+02
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46 1.5374524942979843e+02 -2.4634003877741762e+01 -5.9674041391425958e-01
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49 2.4664457425766684e-01 8.5221588811519311e-03 7.1570435255873655e+00
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50 -2.9771445332463109e+01 -1.3053973386895201e+00 9.5074220439575612e+00
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51 -1.8696262048502865e+02 -3.0046250420275893e+01 -1.9739208373694105e+01
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52 -2.3539906256917567e+02 8.1697006804398669e+01 -1.1372898509058719e+02
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53 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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54 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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55 -9.9888474306294608e+00 -6.3056149949578383e+01 -3.8789913572864435e+01
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56 -1.5108125115180235e+02 8.7451440758083976e+01 6.2279587307098822e+01
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57 -2.4707820063785416e+01 8.1430106606145536e+00 3.7927211164970971e+00
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58 -7.9324636824924024e+00 1.1055979589866887e+00 -1.1979321661997941e+01
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59 8.8647131566710783e+01 3.8727979707847247e+01 4.8159748997763351e+01
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60 2.3037697796149806e+02 -4.6916609535445453e+00 9.6808251082403842e+01
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61 8.6364330939177634e+01 1.4895642916188269e+01 9.8020771081533500e+00
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62 4.1476164742574909e+01 -9.7738882325904193e+00 2.2124574239200477e+01
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63 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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64 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_vdwl: 2654.821712894376
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run_coul: 0
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run_stress: ! |-
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-5.1017319806446963e+01 -1.3611444901522319e+01 6.4628764707970163e+01 -8.7135896922470280e+01 -1.1070430113320975e+02 7.5452229912420606e+01
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run_forces: ! |2
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1 -1.0877916199696880e+01 2.7818702672253535e+00 5.3261999506236291e-01
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2 2.3844741743964359e+00 3.8119494975859820e+00 -1.7852993505726616e+01
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3 -5.5060476477475689e+01 -1.4649752877701623e+01 -8.0050236348996179e+01
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4 1.7259641752479915e+01 9.3367236247196459e+00 1.5880869558399707e+01
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5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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6 1.7794981791163593e+01 -5.3419136769607242e+01 1.6321520194862270e+01
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7 -6.7476304109574130e+01 6.2075604947450902e+00 -7.5135621817254460e+01
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8 -2.4916954539513171e+02 3.9444614508591016e+00 -3.9136157099553060e+01
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10 -5.6137775456441865e+00 1.7826098872220566e+00 1.2020962661719219e+00
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11 2.7495820988809027e+02 3.6846029087180561e+01 -3.5747270392708273e+01
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13 2.8148971669949274e+00 4.6881622931164827e+01 -2.8703181200029189e+00
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...
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