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 22:17:44 2022
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epsilon: 5e-13
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skip_tests:
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prerequisites: ! |
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pair extep
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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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post_commands: ! ""
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input_file: in.manybody
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pair_style: extep
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pair_coeff: ! |
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* * BN.extep B B B B N N N N
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extract: ! ""
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natoms: 64
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init_vdwl: -8.359538897249072
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init_coul: 0
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init_stress: ! |-
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-9.8115086872000575e+01 -1.0128398153031480e+02 -1.0881402935898043e+02 7.9461199572646493e+00 -3.2762787278107325e+01 -1.5641130047291398e+01
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init_forces: ! |2
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1 2.8704246522528534e+00 -2.5158713901236069e+00 -3.1338991761348565e+00
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2 5.4298005053637333e-01 4.7444185957547402e-01 4.9183995636810107e-01
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3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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4 2.5616883699128561e+00 -3.0670822998764011e+00 -3.0884826352786678e+00
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5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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6 -5.4298005053637333e-01 -4.7444185957547402e-01 -4.9183995636810107e-01
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7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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9 8.2694765567825623e-01 7.1011340139400769e-01 8.5751501772639083e-01
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10 2.2545170485085766e+00 1.6847863215171994e+00 1.8565708900567293e+00
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11 -4.5234940269853707e+00 3.9182006350480973e+00 -3.4116479675848894e+00
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12 6.6477152531862824e+00 7.1028944572559709e+00 6.4735353473875401e+00
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13 3.6965463713071136e+00 -4.6283140364421040e+00 2.5541329498584995e+00
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14 1.6320179250288405e+00 -5.1554502462134506e+00 2.4212631244532687e+00
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15 4.8935900575274793e+00 -5.5128922816934178e+00 6.5552331566027036e+00
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16 -1.7285049969758148e+00 -2.8684552795856764e+00 -1.0508353838204133e+01
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17 -4.9192102562104667e+00 -4.2344391776702928e+00 4.0348184908165940e+00
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18 5.3641759964254165e-01 -6.7511578321065513e-01 -6.2954970072283112e-01
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19 9.5816388404941844e-01 9.1922300449767125e-01 1.3001444620872245e+00
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20 6.8001633035507663e+00 -2.1796222286202616e+00 -1.2946419497176596e+00
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21 -5.7159277391001162e-01 7.0900170254617534e-01 5.9983667629456983e-01
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22 7.5500766097307839e+00 -7.3182236336369328e+00 9.1379861332535484e+00
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23 -9.5816388404941844e-01 -9.1922300449767125e-01 -1.3001444620872245e+00
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24 -2.3400167850545603e+00 -2.7207935760600663e+00 -2.8092883527809223e+00
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25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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27 -1.0649622327364825e+00 1.2571860171995985e+00 -1.0977816123430015e+00
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28 2.5959096997075695e+00 -1.5765946517415950e+00 -6.5161213930722131e+00
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29 1.0649622327364825e+00 -1.2571860171995985e+00 1.0977816123430015e+00
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30 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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31 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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32 3.5175174267469946e-02 -3.3885919335520168e-02 2.9713024428261334e-02
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33 -4.8935900575274793e+00 5.5128922816934178e+00 -6.5552331566027036e+00
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34 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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35 -4.3251677866006188e-01 4.9796619620156712e-01 -4.4663440753000128e-01
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36 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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37 4.3251677866006188e-01 -4.9796619620156712e-01 4.4663440753000128e-01
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38 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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39 -2.5616883699128561e+00 3.0670822998764011e+00 3.0884826352786678e+00
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40 -4.1630570000242368e+00 4.7701717310517679e+00 3.8285770885897943e+00
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41 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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42 1.7508139448617936e+00 2.1291233814606501e+00 1.9253277895814989e+00
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43 -9.6492210059402872e-01 4.0435872557440771e+00 -1.4177196542923785e+00
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44 -3.8865349735374206e+00 3.4706639246962516e+00 -4.2778340145099989e+00
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45 2.4062545755857512e+00 -2.8013229201486420e+00 2.9645038374798176e+00
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46 4.0396668102814095e+00 3.2303132437225450e+00 -6.2942488324165637e+00
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49 4.4310348526491303e+00 5.2765582583484907e+00 5.9480999124653522e+00
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51 4.1630570000242368e+00 -4.7701717310517679e+00 -3.8285770885897943e+00
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52 -7.5500766097307839e+00 7.3182236336369328e+00 -9.1379861332535484e+00
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53 -4.4310348526491303e+00 -5.2765582583484907e+00 -5.9480999124653522e+00
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54 -2.8704246522528534e+00 2.5158713901236069e+00 3.1338991761348565e+00
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55 -4.4601465184962050e+00 4.9004158046803274e+00 4.1039303024985818e+00
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56 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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57 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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58 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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59 -5.7904807551432027e+00 -5.3594366251831946e+00 4.3689210428350647e+00
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60 5.8791675102747618e+00 6.4393494182844400e+00 6.6208407800581917e+00
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61 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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62 1.6194631652095164e+00 -1.8915906665160171e+00 1.5968589798885620e+00
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63 -4.2153728649170885e+00 3.4681853182576141e+00 4.9192624131836515e+00
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64 -5.8791675102747618e+00 -6.4393494182844400e+00 -6.6208407800581917e+00
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run_vdwl: -8.500853323501596
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run_coul: 0
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run_stress: ! |-
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-9.8904571780486037e+01 -1.0224033233682025e+02 -1.0995227719752538e+02 7.6528290764675049e+00 -3.3060216107241544e+01 -1.6566570707854311e+01
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run_forces: ! |2
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1 2.8886892053062878e+00 -2.5280964657256906e+00 -3.1519891646819769e+00
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2 6.0186695663912726e-01 5.2647147693866492e-01 5.4623463738025380e-01
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3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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4 2.5596125947544071e+00 -3.0539145435767754e+00 -3.0853162548468998e+00
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5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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6 -6.0186695663912726e-01 -5.2647147693866492e-01 -5.4623463738025380e-01
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7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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9 9.0885473795220773e-01 7.8050534633551927e-01 9.4257067178476739e-01
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10 2.1985546980033264e+00 1.6406913423603557e+00 1.8131075955527416e+00
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11 -4.4708552401791017e+00 3.8701567453499104e+00 -3.3631973933087438e+00
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12 6.6485630171911794e+00 7.0998738273852409e+00 6.4867576600465702e+00
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13 3.5620005022268941e+00 -4.6506620916854287e+00 2.4206267215239761e+00
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14 1.7168041584898939e+00 -5.1389282549229556e+00 2.5034506825705458e+00
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15 4.9045008120880560e+00 -5.5195925345285772e+00 6.5592984282892708e+00
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16 -1.7632107689206968e+00 -2.8883391060148700e+00 -1.0501752129312424e+01
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17 -4.8853522482704843e+00 -4.2115347213703718e+00 4.0149944692658561e+00
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18 6.3622689811831712e-01 -7.8809552737385069e-01 -6.8085179265311835e-01
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19 1.0212801268702387e+00 9.7905642676648208e-01 1.3861366852320880e+00
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20 6.7925800971625305e+00 -2.1267969907794608e+00 -1.2401097169367601e+00
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21 -6.4346393066273533e-01 7.9507282593070450e-01 6.7474084460224637e-01
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22 7.5785797669933821e+00 -7.3427712171262272e+00 9.1681018434926571e+00
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23 -1.0212801268702387e+00 -9.7905642676648208e-01 -1.3861366852320880e+00
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24 -2.3573648270388428e+00 -2.7481891460598558e+00 -2.8398019437071551e+00
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25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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27 -1.1125022045767943e+00 1.3126789902483651e+00 -1.1482421105356049e+00
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28 2.6869825771702995e+00 -1.6438650715472631e+00 -6.5837619274991503e+00
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29 1.1125022045767943e+00 -1.3126789902483651e+00 1.1482421105356049e+00
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30 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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31 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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32 7.2370325444181633e-03 -6.9772985568538554e-03 6.1109480508719184e-03
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33 -4.9045008120880560e+00 5.5195925345285772e+00 -6.5592984282892708e+00
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...
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