tests for fene, fene/expand
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abhishandy
89
unittest/force-styles/tests/bond-fene.yaml
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89
unittest/force-styles/tests/bond-fene.yaml
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@ -0,0 +1,89 @@
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---
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lammps_version: 21 Jul 2020
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date_generated: Tue Aug 4 01:02:57 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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bond fene
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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bond_style: fene
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bond_coeff: ! |
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1 250 3 0.022 1.5
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2 300 2.2 0.005 1.1
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3 350 2.6 0.022 1.3
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4 650 2.4 0.015 1.2
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5 450 2 0.018 1
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equilibrium: 5 1.455 1.067 1.261 1.164 0.97
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extract: ! |
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kappa 1
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r0 1
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natoms: 29
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init_energy: 7104.90048646724
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init_stress: ! |-
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-4.9948251498286945e+03 -4.7340263125122983e+03 -6.8013808554851912e+03 -2.4245897042972433e+02 -6.6838292208179359e+02 -4.4352973682370884e+02
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init_forces: ! |2
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1 1.5227919896222070e+02 -3.0529148584155752e+02 -6.3433757085556704e+02
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2 -3.5333212194097899e+02 -2.9076506256617409e+02 4.1586183920727922e+02
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3 1.0548620599418425e+02 2.2401883218533629e+02 1.4601385800824934e+02
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4 3.5529689728963973e+02 -9.9603814743905076e+01 2.5209226476030145e+02
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5 7.9696321149555558e+01 1.2247168409058740e+02 -4.0693965981450441e+02
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6 1.0156075873076483e+02 -1.8365313608907709e+02 -5.1600872665290922e+02
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7 -3.9992946369286209e+01 2.0513600565491416e+02 1.0234223464258143e+03
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8 1.2657095794694379e+02 2.3239830998331399e+01 1.4918069506630005e+02
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9 -1.2774905058939335e+02 -1.3759356528861915e+02 -5.6533381886943391e+02
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10 5.3103772000875210e+01 2.0657439846843420e+02 -1.1013675426805511e+02
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11 9.0033181313434426e+01 2.2302015951970537e+02 3.6593115492799160e+02
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12 -7.9635294863700679e+01 -2.2570363606274100e+01 -5.6505670790779703e+01
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13 -4.2188119294251698e+02 1.6689184252144125e+02 7.9292867795856647e+00
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14 1.6122460170616077e+02 -3.2807068730473944e+01 4.1810732482274386e+02
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15 1.1075486503536453e+01 -4.2557143575117459e+02 -1.5165859011579349e+02
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16 -5.8426910673782959e+02 5.8489645259934196e+02 6.4541575932130058e+02
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17 3.7053233184639009e+02 -2.5839327342083652e+02 -9.8303373795252321e+02
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18 8.8468045396808748e+00 1.6544767458407111e+02 -6.9977416747130690e+02
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19 3.6787485473148814e+02 2.3534638924853024e+02 4.4566956860384897e+02
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20 -3.7672165927116902e+02 -4.0079406383260135e+02 2.5410459886745790e+02
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21 1.7516048660156611e+02 2.2119569760719207e+02 -6.6542077353469892e+02
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22 3.2434577178814351e+02 7.8602128234402713e+01 5.0886237049122559e+02
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23 -4.9950625838970961e+02 -2.9979782584159477e+02 1.5655840304347336e+02
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24 -1.5673836242352741e+02 5.9154321746725043e+02 -3.5572196180021797e+02
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25 4.6452174308266660e+02 -7.4781269439732029e+01 3.9051471040056515e+02
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26 -3.0778338065913920e+02 -5.1676194802751843e+02 -3.4792748600347160e+01
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27 -7.4105937747798123e+01 6.5722929360523858e+02 -2.2054278458154329e+02
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28 4.6683896868291521e+02 -2.0062608322401542e+02 3.1586777609755433e+02
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29 -3.9273303093511709e+02 -4.5660321038122316e+02 -9.5324991516011053e+01
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run_energy: 5895.10592527992
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run_stress: ! |2-
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1.1088505355432175e+04 3.5546088807250653e+03 3.2557814341123790e+03 7.2697015624401502e+03 5.4631672295275903e+03 1.4581760347047191e+03
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run_forces: ! |2
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1 -1.8918162240225552e+03 -2.4388259927986478e+03 1.2428342729121759e+03
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2 1.7096002197927919e+03 1.9511234141048665e+03 -1.3725721715298373e+03
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3 2.7313834789169664e+02 3.5422765758244850e+01 -1.1094964910147857e+02
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4 2.1401194399739109e+02 -3.6777103788174806e+01 1.5669227887798993e+02
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5 5.3629985194030354e+01 8.1439316351700484e+01 -2.0956985423585593e+02
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6 6.2674742087151415e+01 -2.5967590880066624e+01 1.7984763969593359e+01
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7 -9.5248521397931647e+00 1.1551743847716996e+02 6.2378465431559289e+02
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8 -3.8149362366999259e+02 -5.1575575737774238e+02 -2.3534731433259367e+03
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9 3.5568858489555208e+02 4.2994067924873264e+02 1.8565803434051006e+03
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10 2.4500352533964872e+01 2.3865414593146343e+02 1.3571152956401585e+02
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11 5.5954132376702262e+01 1.4656975631105090e+02 2.0410359108303498e+02
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12 -1.4338526173170575e+02 -1.1459273840299397e+02 7.7668777386394311e+01
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13 -2.4673916116616911e+02 8.4546345963916679e+01 1.0436889165915075e+00
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14 7.8938191353083695e+01 -1.6856068960303688e+01 2.2141061403549966e+02
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15 4.3611789176560203e+00 -2.3298539886534661e+02 -9.0757103956575861e+01
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16 -2.8107598012312189e+02 3.5792138783125625e+02 6.5665942155710695e+01
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17 1.2153742381331742e+02 -5.9374598905125616e+01 -4.6615853447201522e+02
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18 1.3993981705833403e+03 5.1766795224034945e+02 3.4778975684492984e+03
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19 -3.4385661364340335e+03 -2.5545468247867943e+03 -2.8293267196853612e+03
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20 2.0391679658506932e+03 2.0368788725464449e+03 -6.4857084876393731e+02
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21 -1.4666708084950656e+03 -1.3837988607988614e+03 4.2478287232452421e+03
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22 -3.7136423340535798e+03 -1.2988077068535936e+03 -3.8937522841854202e+03
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23 5.1803131425486454e+03 2.6826065676524549e+03 -3.5407643905982195e+02
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24 1.6167688018980316e+03 -4.2244379331940263e+03 2.8509543001632555e+03
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25 -5.4920460574729777e+03 -5.7767130079019933e+02 -4.1476257918441115e+03
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26 3.8752772555749461e+03 4.8021092339842253e+03 1.2966714916808558e+03
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27 7.6070725632903213e+02 -4.2646888736392593e+03 1.3495821840825786e+03
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28 -4.7134055707433517e+03 8.7271793467099371e+02 -2.7949802044610983e+03
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29 3.9526983144143196e+03 3.3919709389682653e+03 1.4453980203785197e+03
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...
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87
unittest/force-styles/tests/bond-fene_expand.yaml
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87
unittest/force-styles/tests/bond-fene_expand.yaml
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@ -0,0 +1,87 @@
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---
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lammps_version: 21 Jul 2020
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date_generated: Tue Aug 4 01:30:26 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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bond fene/expand
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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bond_style: fene/expand
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bond_coeff: ! |
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1 250 3 0.022 1.5 0.1
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2 300 2.2 0.005 1.1 0.05
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3 350 2.6 0.022 1.3 0.06
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4 650 2.4 0.015 1.2 0.15
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5 450 2 0.018 1 0.09
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equilibrium: 5 1.555 1.117 1.321 1.314 1.06
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extract: ! ""
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natoms: 29
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init_energy: 5926.02085912429
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init_stress: ! |-
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-4.4174665507749878e+03 -4.2320578947897247e+03 -5.8644836994169109e+03 -1.6285898653137428e+02 -6.2814567943242105e+02 -3.6789143362234518e+02
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init_forces: ! |2
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1 1.1734049764139522e+02 -3.0190531876638829e+02 -5.5924886655475916e+02
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2 -3.0338793892892926e+02 -2.4966485515072475e+02 3.5707895897833311e+02
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3 8.6337765803746919e+01 2.1824885827384793e+02 1.4243576569530256e+02
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4 3.2928631926522041e+02 -9.2312017898254155e+01 2.3363709227801814e+02
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5 7.3853610106887004e+01 1.1349301793976872e+02 -3.7710602621884311e+02
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6 9.9755387154140266e+01 -1.5692886435416480e+02 -3.6617373010647697e+02
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7 -3.2371902307081911e+01 1.6604534893247492e+02 8.2839928600070050e+02
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8 1.0863225890716882e+02 1.2059236672467080e+01 9.9915298260117481e+01
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9 -1.0955181209668024e+02 -1.1799402297446608e+02 -4.8480473248875199e+02
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10 3.1792583111935983e+01 1.9105821312376960e+02 -1.0617603979013819e+02
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11 8.3437406033160357e+01 2.0668184031667889e+02 3.3912326442866924e+02
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12 -6.2798497540802188e+01 -1.0419127297857926e+01 -5.9651645366487685e+01
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13 -3.9100175614142086e+02 1.5467625626168228e+02 7.3489055867664232e+00
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14 1.4942282071021322e+02 -3.0405562780521535e+01 3.8750150518888478e+02
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15 1.0264803381927134e+01 -3.9442123933385597e+02 -1.4055776314853728e+02
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16 -4.9125994576900973e+02 5.0116852701296921e+02 4.9484702172230777e+02
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17 3.0024840066812880e+02 -2.0938028997742512e+02 -7.9656829446510562e+02
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18 7.3299985851217571e+00 1.4180715212492288e+02 -6.0080966628840451e+02
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19 3.1594372314945184e+02 2.0212366649314311e+02 3.8275652980382358e+02
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20 -3.2327372173457360e+02 -3.4393081861806598e+02 2.1805313648458096e+02
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21 1.5020092270899937e+02 1.8976271005915342e+02 -5.7105575222002676e+02
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22 2.7836938453072452e+02 6.7460185896018544e+01 4.3673054254276570e+02
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23 -4.2857030723972389e+02 -2.5722289595517196e+02 1.3432520967726109e+02
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24 -1.3467334054508910e+02 5.0754541726570164e+02 -3.0535902364924596e+02
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25 3.9873542407199579e+02 -6.4190625361937720e+01 3.3520938680842625e+02
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26 -2.6406208352690669e+02 -4.4335479190376390e+02 -2.9850363159180311e+01
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27 -6.3329315340599010e+01 5.6398417998805996e+02 -1.8910602077885551e+02
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28 4.0041383936090841e+02 -1.7207959413995059e+02 2.7092388905417050e+02
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29 -3.3708452402030940e+02 -3.9190458584810938e+02 -8.1817868275314979e+01
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run_energy: 5970.39207741535
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run_stress: ! |2-
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1.6208867736373519e+04 6.7948579600320027e+03 7.1305695826795391e+03 9.7633828322861664e+03 7.2600321463915925e+03 1.5447157157420643e+03
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run_forces: ! |2
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1 -2.4528067899599305e+03 -2.9341498758694834e+03 1.8474502628810092e+03
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2 2.2849953443131358e+03 2.4832132528641532e+03 -1.9734041065370207e+03
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3 2.4645121926310981e+02 5.6107471210645315e+01 -8.6795186329367851e+01
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4 1.9616286871603430e+02 -3.4646936665248838e+01 1.4521984946881906e+02
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5 4.4786043366163092e+01 7.0355159622163413e+01 -1.8206446229257014e+02
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6 6.3014259396422148e+01 -2.3443604305372531e+01 7.3335878209082523e+01
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7 -7.5439226250126969e+00 8.8159986346211809e+01 4.7619146069988375e+02
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8 -5.2794374027797267e+02 -6.7850905833180059e+02 -3.0044325103852425e+03
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9 5.0875826270523237e+02 5.9895242277843204e+02 2.5707270877003639e+03
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10 2.2692333933019427e+01 2.2468607061589762e+02 1.0652917744563030e+02
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11 4.9524433239219128e+01 1.3194159227606778e+02 1.8593459451158319e+02
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12 -1.2924900910837812e+02 -1.0786813076932702e+02 7.2902771957494465e+01
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13 -2.2563078857895891e+02 7.9098261816218340e+01 5.9928622881036187e-01
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14 7.1714363938493051e+01 -1.4069611756278411e+01 1.9685384363446633e+02
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15 5.3227157848209936e+00 -2.1039435001417377e+02 -8.2608217922982035e+01
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16 -1.9602835424600102e+02 2.9522300430908854e+02 -1.8289236857613002e+02
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17 4.5780760140603689e+01 -2.4655654127193632e+01 -1.6354736069382949e+02
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18 1.4538209315245763e+03 1.8016876637042560e+02 5.1960640192178516e+03
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19 -4.4445174898483028e+03 -3.2140466357034707e+03 -4.0221471271913274e+03
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20 2.9906965583237265e+03 3.0338778693330451e+03 -1.1739168920265240e+03
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21 -1.6853486613016630e+03 -1.8034506859630817e+03 5.9502858979499688e+03
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22 -4.4700832926138246e+03 -1.4721556143241976e+03 -5.1672896924006909e+03
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23 6.1554319539154876e+03 3.2756063002872793e+03 -7.8299620554927776e+02
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24 2.0293017347310815e+03 -5.5779536635571512e+03 3.7011650252507684e+03
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25 -6.3683824848081467e+03 -2.5625161247114107e+02 -4.9590463888100294e+03
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26 4.3390807500770652e+03 5.8342052760282922e+03 1.2578813635592610e+03
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27 6.4608153662309178e+02 -5.9696003016405839e+03 1.7149735844085783e+03
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28 -5.5676765991366801e+03 1.3628574542763808e+03 -3.3980237947784067e+03
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29 4.9215950625135883e+03 4.6067428473642030e+03 1.6830502103698284e+03
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...
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