tweak parameters for lj/expand to stabilize test run
This commit is contained in:
Axel Kohlmeyer
@ -1,6 +1,6 @@
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---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:18 202
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lammps_version: 21 Jul 2020
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date_generated: Sat Aug 1 14:23:58 202
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epsilon: 5e-14
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prerequisites: ! |
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atom full
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@ -11,83 +11,83 @@ post_commands: ! |
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input_file: in.fourmol
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pair_style: lj/expand 8.0
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pair_coeff: ! |
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1 1 0.02 2.5 0.1
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2 2 0.005 1.0 0.2
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2 4 0.005 0.5 0.3
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3 3 0.02 3.2 0.4
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4 4 0.015 3.1 0.5
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5 5 0.015 3.1 0.5
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1 1 0.02 2.0 0.2
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2 2 0.005 0.9 0.05
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2 4 0.005 0.5 0.0
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3 3 0.02 3.0 0.1
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4 4 0.015 2.8 0.2
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5 5 0.015 3.0 0.1
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extract: ! |
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epsilon 2
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sigma 2
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delta 2
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natoms: 29
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init_vdwl: 749.23722617441
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init_vdwl: 869.656344368552
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init_coul: 0
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init_stress: ! |2-
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2.1793857186503233e+03 2.1988957679770601e+03 4.6653994738862330e+03 -7.5956544622684294e+02 2.4751393539192360e+01 6.6652061873806701e+02
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2.6149341679527661e+03 2.4651524709198543e+03 6.9894859705680365e+03 -7.6909378034189785e+02 -1.7265844171013239e+02 1.1086801931546745e+03
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init_forces: ! |2
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1 -2.3333390274530558e+01 2.6994567613591141e+02 3.3272827850621582e+02
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2 1.5828554630423912e+02 1.3025008843536872e+02 -1.8629682358915147e+02
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3 -1.3528903744071795e+02 -3.8704313350789641e+02 -1.4568978426110141e+02
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4 -7.8711096705734178e+00 2.1350518625352004e+00 -5.5954532185292409e+00
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5 -2.5176757267276133e+00 -4.0521510680612858e+00 1.2152704057983797e+01
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6 -8.3190665562047559e+02 9.6394165349388834e+02 1.1509101492424436e+03
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7 5.8203416066164444e+01 -3.3609013622052356e+02 -1.7179626006587685e+03
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8 1.4451392646293456e+02 -1.0927476052490434e+02 3.9990594285329479e+02
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9 7.9156945283109010e+01 8.5273009784086454e+01 3.5032175698457490e+02
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10 5.3118875219106906e+02 -6.1040990846582008e+02 -1.8355872692632030e+02
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11 -2.3530157265571860e+00 -5.9077640075588898e+00 -9.6590723956614433e+00
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12 1.7527155197359406e+01 1.0633119514682475e+01 -7.9254397903886167e+00
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13 8.0986409580712841e+00 -3.2098088269317295e+00 -1.4896399871387664e-01
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14 -3.3852721291218528e+00 6.8636181224987958e-01 -8.7507190862837820e+00
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15 -2.0454999188607306e-01 8.4846165523012136e+00 3.0131615419840618e+00
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16 4.6326331471561195e+02 -3.3087730492363471e+02 -1.1893030175606582e+03
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17 -4.5334322060634037e+02 3.1554297967975316e+02 1.2058423415744448e+03
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18 -1.8862629870158503e-02 -3.3402022492930034e-02 3.1000492146377390e-02
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19 3.1843079948447594e-04 -2.3918628211596124e-04 1.7427252652160224e-03
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20 -9.9760831169755002e-04 -1.0209184785886856e-03 3.6910973051849135e-04
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21 -7.1566158640374354e+01 -8.1615716383825756e+01 2.2589571940670788e+02
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22 -1.0808840769631149e+02 -2.6193799449067580e+01 -1.6957912849816358e+02
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23 1.7964463850759611e+02 1.0782102722442450e+02 -5.6305812731665995e+01
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24 3.6591423637378945e+01 -2.1181597497621908e+02 1.1218307103182990e+02
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25 -1.4851496072162055e+02 2.3907129270267117e+01 -1.2485640694398953e+02
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26 1.1191134671510581e+02 1.8789783424990623e+02 1.2650143102803204e+01
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27 5.1810412832327984e+01 -2.2705468907750401e+02 9.0849153441059272e+01
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28 -1.8041315533250560e+02 7.7534079082878250e+01 -1.2206962452216491e+02
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29 1.2861063251415729e+02 1.4952718246094855e+02 3.1216040111076961e+01
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run_vdwl: 146.141845881934
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1 -4.9878122503810872e+01 2.2872990723855798e+02 3.4368542907127500e+02
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2 1.7586678181764429e+02 1.4471911643287231e+02 -2.0699099182613350e+02
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3 -1.2509984796132211e+02 -3.6790091921700440e+02 -1.3721982779318401e+02
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4 -3.8333838554466113e+00 1.0309454896141763e+00 -2.7266033991472547e+00
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5 -1.2997647212308270e+00 -2.1269491668970559e+00 6.1515390574067021e+00
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6 -9.2366652265389212e+02 1.2326579277667861e+03 2.2678666889538281e+03
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7 1.0284030884984543e+02 -5.6479837727620372e+02 -2.8591441658628451e+03
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8 1.6970785095260220e+02 -1.4669495106664698e+02 3.8219071293117327e+02
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9 9.0007653623391732e+01 9.6946439385339971e+01 3.9831322398687576e+02
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10 5.5237745347693499e+02 -6.2011464450038147e+02 -1.8837198235891518e+02
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11 -1.1643333528721298e+00 -2.9342459063397426e+00 -4.7990707523827840e+00
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12 7.7614996014826803e+00 4.2494162473743833e+00 -3.3242112935925650e+00
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13 3.8716439892399950e+00 -1.5356894123024070e+00 -7.0810874230311738e-02
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14 -1.6390627494405290e+00 3.3036716478669353e-01 -4.2239177272982387e+00
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15 -1.0126374195441018e-01 4.0736008973938738e+00 1.4482318777909229e+00
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16 7.2330855370055008e+02 -5.0765144063530613e+02 -1.9023796622795021e+03
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17 -7.1903028710405056e+02 5.0104340216734545e+02 1.9095845432261774e+03
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18 -1.7150738829017968e-02 -2.7783261522075688e-02 2.4661828851699673e-02
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19 2.7435053972021142e-04 -2.3936983571390328e-06 1.0740403365249039e-03
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20 -6.9924407121760214e-04 -6.7858464787771760e-04 2.3737657840070317e-04
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21 -1.0877422050215735e+02 -1.2327803921619302e+02 3.3921123739052558e+02
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22 -1.6209423673265218e+02 -3.9281781167009385e+01 -2.5430821866532972e+02
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23 2.7086139380036491e+02 1.6256805672942514e+02 -8.4895436190253065e+01
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24 5.3189619644797098e+01 -3.1928260088316540e+02 1.6758174394438498e+02
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25 -2.2206755381100328e+02 3.5748449127831321e+01 -1.8669001511952405e+02
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26 1.6886735000935209e+02 2.8352549096344302e+02 1.9088828192264852e+01
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27 8.0791097396502110e+01 -3.4145820848332988e+02 1.3823799113869208e+02
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28 -2.7341726154320116e+02 1.1750274135971229e+02 -1.8499697414648216e+02
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29 1.9263223000268806e+02 2.2396045020016581e+02 4.6755745272658565e+01
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run_vdwl: 105.769870653234
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run_coul: 0
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run_stress: ! |2-
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6.2607996919539414e+02 6.7186287711451007e+02 4.8484814811319825e+02 -3.1994912366099993e+02 -2.8454570233694202e+01 1.2292177984785774e+02
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5.5919886341401138e+02 5.9056277429748297e+02 3.1556412799897203e+02 -3.2712598325824143e+02 -5.7456535749279233e+01 1.3388321144586834e+02
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run_forces: ! |2
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1 1.2964030360656510e+01 8.0892418867139781e+01 6.0323172149265375e+01
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2 1.8550226580094343e+01 1.4016238769424406e+01 -2.2757523570742769e+01
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3 -2.4823737467155107e+02 1.0508780361006465e+02 8.6172398279574821e+01
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4 -8.6006926615992221e+00 3.1744204309217805e+00 -6.2092173142411182e+00
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5 -1.7308376123424425e+00 -2.5575751812921999e+00 1.0273464092969368e+01
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6 1.1683402508628048e+02 -9.8726787907693534e+01 -1.4208741286778547e+02
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7 3.8041576193059332e+00 -1.0704953187717335e+01 -4.2399881156863238e+01
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8 -1.9935816824605183e+01 1.9886802905972718e+01 5.5348113977772961e+01
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9 1.1205804476066335e+01 1.3198927883119472e+01 4.9879830769414433e+01
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10 6.4812481374149925e+01 -7.6374989222973383e+01 -7.5660087866976198e+01
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11 -6.2988690058862247e+00 -8.0952570407173248e+00 -1.6391410857465811e+01
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12 1.4369425068541616e+01 1.2193286964902716e+01 -8.2527851881139291e+00
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13 7.3377072957109331e+00 -2.7955027646062254e+00 -1.0299065890019726e-01
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14 -2.7952431407275968e+00 4.3888485898644758e-01 -7.1101001480669570e+00
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15 -3.9779897755537197e-01 8.1106017384425098e+00 3.0711122406901890e+00
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16 5.2787469706921414e+01 -6.7733540563012909e+01 1.5088305700997223e+01
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17 -1.4633172233841803e+01 1.0014125744838747e+01 4.0800214574133925e+01
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18 -1.8062200355604661e-02 -3.1579332593788222e-02 2.9610653727964883e-02
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19 2.5526683623032693e-04 -2.4264459877787570e-04 1.6746263982979498e-03
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20 -8.8300470444450951e-04 -9.1308555583455059e-04 3.5978615104468762e-04
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21 -9.9360349613693106e+00 -1.2017930751810615e+01 3.8871035002640411e+01
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22 -1.8317759630270601e+01 -4.4399932580014960e+00 -2.9440613848490948e+01
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23 2.8242488499993318e+01 1.6470731119742439e+01 -9.4179957751083716e+00
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24 1.2413321115135656e+01 -3.6423447910437126e+01 2.3794736840993508e+01
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25 -3.0031404252373655e+01 5.3796471699550121e+00 -2.5778429463380107e+01
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26 1.7604735840312014e+01 3.1032209060135433e+01 1.9586527866121384e+00
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27 3.4725372932416243e+00 -3.8995305110569163e+01 1.1703189641257278e+01
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28 -2.5472491016132231e+01 1.1754689301175528e+01 -1.7174778481945946e+01
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29 2.2007774610068502e+01 2.7247229536758095e+01 5.4673560754821722e+00
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1 1.2622577840854714e+01 7.2306152095506903e+01 5.1769027477994335e+01
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2 1.5111286588611829e+01 1.1521466961735610e+01 -1.8434221843849684e+01
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3 -2.9785865257622436e+02 1.5761055970006069e+02 1.0159294246172287e+02
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4 -4.3795721911063037e+00 1.5878306538385780e+00 -3.1596999407686672e+00
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5 -9.5071790273647028e-01 -1.4384908245629466e+00 5.4249439302793379e+00
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6 1.9467784787513247e+02 -1.6889033651714735e+02 -1.5959182509696740e+02
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7 5.5989145131974816e-01 -2.9221015393805496e+00 -1.4498033502167790e+01
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8 -3.0623870714029255e+01 3.0924217565886220e+01 4.0597797245425369e+01
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9 8.5808028467165798e+00 1.0656401306446934e+01 3.9380906132616040e+01
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10 7.1399064824194994e+01 -7.6240017026572815e+01 -6.2756068590520222e+01
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11 -3.6075629424513789e+00 -4.5730802480655965e+00 -9.2804470665442800e+00
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12 6.6930673996903005e+00 5.1681293769967382e+00 -3.7755027135657038e+00
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13 3.5483144276309622e+00 -1.3439679938041256e+00 -5.3395540960037874e-02
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14 -1.3689466943334485e+00 2.2046638215986786e-01 -3.4984532715968801e+00
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15 -1.8924963590809024e-01 4.0245776731453899e+00 1.5176965343067166e+00
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16 3.1183467182781921e+01 -4.2137510917953882e+01 1.9157672319256250e+01
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17 -5.3668488492829391e+00 3.5478069644324060e+00 1.5597950165237275e+01
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18 -1.6449475041133567e-02 -2.6608771633793087e-02 2.2963405901219255e-02
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19 2.3563475613184851e-04 -5.7083898477123822e-06 1.0194085847430878e-03
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20 -6.1262823675532394e-04 -5.9264442034338664e-04 2.2734457428664768e-04
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21 -6.5968572733843196e+00 -8.4218337453890193e+00 2.8199418649066065e+01
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22 -1.3103053873612744e+01 -3.1051875366645176e+00 -2.1422496054647837e+01
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23 1.9691608113258347e+01 1.1536423242212930e+01 -6.7678787066037884e+00
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24 9.6021427524893372e+00 -2.5736123640772611e+01 1.7476473623252115e+01
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25 -2.1697758784945854e+01 4.1408174402756943e+00 -1.8717977235982890e+01
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26 1.2083784780634586e+01 2.1585943205769777e+01 1.2200057474152532e+00
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27 1.3277093755251768e+00 -2.8209541991146107e+01 7.8324357336334520e+00
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28 -1.7285320765557636e+01 8.1620186911777957e+00 -1.1711536653507673e+01
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29 1.5963673213253486e+01 2.0052587846257904e+01 3.8760560384175684e+00
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...
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