add tests for dihedral and improper style hybrid
This commit is contained in:
Axel Kohlmeyer
87
unittest/force-styles/tests/dihedral-hybrid.yaml
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87
unittest/force-styles/tests/dihedral-hybrid.yaml
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---
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lammps_version: 10 Feb 2021
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date_generated: Wed Feb 24 20:43:34 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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dihedral harmonic
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dihedral opls
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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dihedral_style: hybrid harmonic opls
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dihedral_coeff: ! |
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1 harmonic 75.0 +1 2
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2 harmonic 45.0 -1 4
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3 opls 56 10 32 84
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4 opls 23 80 61 83
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5 opls 19 90 13 15
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extract: ! ""
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natoms: 29
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init_energy: 1501.66406241746
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init_stress: ! |-
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-2.4645376253219257e+02 2.3613233899749815e+01 2.2284052863244389e+02 -1.0599361078821747e+02 1.5465939277742063e+02 2.1207702997596056e+02
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init_forces: ! |2
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1 1.4485898476422688e+02 -4.5669120902309771e+01 -8.7100920472046255e+00
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2 -1.3855214618931836e+02 7.1546812691134122e+01 -6.7694622804688365e+01
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3 6.5964354373895731e+01 -2.7120798820857840e+02 5.7779867477146780e+01
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4 3.8353068558669833e+01 1.2204757513167141e+02 -5.8324764485431615e+00
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5 -3.7665970146318045e+01 1.7971807362873875e+02 4.6710944552079511e+01
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6 -1.7267806226531070e+02 -1.4225589912924301e+02 2.2077313521312504e+01
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7 -3.7144952722106751e+01 -3.8425708934662325e+01 6.2505576173423023e+00
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8 5.2208543487497695e+02 4.6179315154002813e+02 -1.5460707336634505e+02
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9 -2.0849607802277379e+02 -1.7315826143535537e+02 8.9258128356805344e+01
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10 -6.3617202713506140e+02 -6.2240030689383138e+02 -1.4760361206040028e+02
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11 2.5886970042458915e+02 1.5666256285978619e+02 -1.5917139508413430e+02
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12 4.2729200582282026e+01 1.3521565741148760e+02 2.5947570019542530e+02
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13 -9.3214628811766573e+00 -2.1426805343932180e+01 -4.4971365899031198e+01
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14 -8.9873999491195278e+00 1.2506187138703197e+01 4.4468996542326877e+00
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15 2.2596508786687970e+01 -7.6500582811265403e+00 2.3117144974751533e+01
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16 -1.3401658013513540e+01 4.5597188897388733e+01 5.2580299101894475e+01
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17 1.6696250495937039e+02 1.3710693983010100e+02 2.6893782259356598e+01
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18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+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 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+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 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_energy: 1495.65001965091
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run_stress: ! |-
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-2.4383465439885845e+02 2.5649599381834832e+01 2.1818505501701961e+02 -1.0616938394760371e+02 1.5358337500265804e+02 2.1056893001808325e+02
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run_forces: ! |2
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1 1.4397575702511341e+02 -4.5331119446881701e+01 -9.1122967211867660e+00
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2 -1.3764123886019212e+02 7.1062183101822228e+01 -6.6967960649665798e+01
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3 6.7085675178242056e+01 -2.6933932441988645e+02 5.4616974104117872e+01
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4 3.6908108135605985e+01 1.2125433276949988e+02 -3.9610937280282741e+00
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5 -3.7050315406580609e+01 1.7986384304333143e+02 4.6504988994828153e+01
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6 -1.6439068516180080e+02 -1.3508359739557659e+02 2.0551321088938856e+01
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7 -3.6875480266122125e+01 -3.8594365820736940e+01 6.2927149422567155e+00
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8 4.9895893276330048e+02 4.4194751828933101e+02 -1.4833194600243888e+02
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9 -2.0282594711246924e+02 -1.7015693059626273e+02 8.5956679467201681e+01
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10 -6.3121339395976145e+02 -6.1281424455658635e+02 -1.4607947541321980e+02
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11 2.6261030068321173e+02 1.5729875558190750e+02 -1.5871767602077460e+02
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12 4.2642412010734539e+01 1.3415403646699093e+02 2.5857538812174545e+02
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13 -9.3211564144894474e+00 -2.1403608395474237e+01 -4.5071336492666035e+01
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14 -9.4170480596117798e+00 1.3082488091561686e+01 4.6355646706629088e+00
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15 2.2722879492421981e+01 -7.7075345088958080e+00 2.3305867532534780e+01
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16 -1.6645135391836931e+01 4.1502173593178441e+01 5.0575052872103598e+01
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17 1.7047633534423403e+02 1.4026539420267756e+02 2.7227233233590255e+01
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18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+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 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+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 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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...
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84
unittest/force-styles/tests/improper-hybrid.yaml
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84
unittest/force-styles/tests/improper-hybrid.yaml
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@ -0,0 +1,84 @@
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---
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lammps_version: 10 Feb 2021
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date_generated: Wed Feb 24 20:50:39 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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improper harmonic
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improper umbrella
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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improper_style: hybrid harmonic umbrella
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improper_coeff: ! |
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1 umbrella 75.0 120.2
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2 harmonic 45.0 59.5
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extract: ! ""
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natoms: 29
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init_energy: 154.104984286114
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init_stress: ! |2-
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3.5812398303195279e+00 2.9556506659556878e+00 -6.5368904962744523e+00 3.3989946629488741e+00 -1.7306448874103899e+00 -3.0544949874314882e+00
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init_forces: ! |2
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1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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3 -5.2700533802598715e-01 -5.6962783430288022e-01 8.8061897610235584e-02
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4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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6 4.8219397236633263e+01 4.8285164511929111e+01 -1.0747638213349413e+01
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7 -5.8634607194216692e-01 -6.3233743629156669e-01 1.0383344595612556e-01
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8 -1.2929259770150057e+02 -1.2792104504168864e+02 3.5442276689212186e+01
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9 4.0812216407774713e+01 3.9391744426659102e+01 -1.6279309297840655e+01
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10 4.1374335467060746e+01 4.1446101373694887e+01 -8.6072245215884777e+00
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11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+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 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+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 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_energy: 153.944034579107
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run_stress: ! |2-
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3.6531403476456785e+00 3.0213732444931751e+00 -6.6745135921400935e+00 3.4700902950870214e+00 -1.7529962884030181e+00 -3.1023752144878927e+00
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run_forces: ! |2
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1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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3 -6.4941210537619865e-01 -7.0149944148454779e-01 1.0740164906453588e-01
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4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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6 4.8545243042483662e+01 4.8676978011046344e+01 -1.0613025311713429e+01
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7 -7.2155874473929338e-01 -7.7726240841103933e-01 1.2819678201933732e-01
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8 -1.2924287528593078e+02 -1.2796250108943184e+02 3.5027244361064206e+01
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9 4.0733850146077884e+01 3.9322136988774787e+01 -1.6232754109658686e+01
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10 4.1334752947484731e+01 4.1442147939506299e+01 -8.4170633707759634e+00
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11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+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 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+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 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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...
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