add unit test inputs for new styles
This commit is contained in:
Axel Kohlmeyer
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---
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lammps_version: 7 Feb 2024
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tags:
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date_generated: Fri Mar 29 21:14:05 2024
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epsilon: 2.5e-13
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skip_tests:
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prerequisites: ! |
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atom full
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angle cosine/squared/restricted
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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angle_style: cosine/squared/restricted
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angle_coeff: ! |
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1 75.0 110.1
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2 45.0 111.0
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3 50.0 120.0
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4 100.0 108.5
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equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138476
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extract: ! ""
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natoms: 29
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init_energy: 43.16721849625078
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init_stress: ! |2-
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9.1896481583329006e+01 -9.9073798939810871e+01 7.1773173564818959e+00 1.0147556441011812e+02 -3.1614702670042060e+01 6.3320341995277474e-01
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init_forces: ! |2
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1 5.4616646260609812e+01 6.4912761997628223e+00 -3.3960574186374622e+01
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2 -1.1520735029225428e+00 -9.3280585589864415e+00 -7.5009000871307308e+00
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3 -1.3676356546913162e+01 4.9291191335900074e+01 5.1495824934074705e+01
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4 -1.7548953236977070e+01 -2.4649435647138144e+01 1.4994156277002995e+01
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5 -4.7191706109161828e+01 -4.7108395361010651e+01 -2.3419810899443089e+01
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6 5.4456046768792298e+01 -1.0628221895648938e+01 -4.4205117451573471e+01
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7 -1.5479402058953555e+01 1.3800535101019676e+01 -3.3710945974014352e+00
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8 -4.5010195114618039e+00 -1.9041823240486167e+01 1.0790072547105123e+02
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9 -1.5817751557854660e+01 1.6558437937477478e+01 -4.5571617839569933e-01
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10 4.9597370008417769e+00 4.0344934206635401e+01 -7.9652184287503914e+01
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11 -1.9904147169399383e+01 -5.8247456312686090e+00 8.4471337004560691e+00
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12 -1.0750141644440905e+01 -1.0959289684407434e+01 -9.7375245407417310e+00
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13 3.0110873732763217e+00 7.6125328583508187e+00 -1.8728278765280493e-02
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14 1.4804534890961024e+01 -9.4162987076082505e+00 -6.4475703726793121e+00
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15 1.2405121083152171e+01 -6.1967835746148943e+00 1.8294821492807777e+01
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16 3.1352949560138343e-01 1.1035513814862394e+01 6.5673781465816949e+00
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17 1.4548484648501341e+00 -1.9813691528391315e+00 1.0691808580347990e+00
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18 1.5557496930974857e-01 1.6257536594477804e+00 -6.5978344782819773e+00
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19 -1.9049016835509454e+00 -2.3731208324249899e+00 2.8255706424396045e+00
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20 1.7493267142411968e+00 7.4736717297720956e-01 3.7722638358423728e+00
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21 3.3279741492378183e+00 4.1660737555188891e+00 -1.2450454543863602e+01
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22 -5.9261551336076748e+00 -4.0404494135493199e+00 4.4014087371258892e+00
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23 2.5981809843698564e+00 -1.2562434196956951e-01 8.0490458067377126e+00
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24 -1.2888190495929852e+00 5.0097160214605641e+00 -2.9825927599219058e+00
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25 -1.0338174598680057e+00 -3.4636797875161851e+00 5.6646346770669309e-01
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26 2.3226365094609909e+00 -1.5460362339443785e+00 2.4161292922152127e+00
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27 -2.8563709770508883e-01 2.3448568102582543e+00 -7.9873605851552354e-01
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28 -6.2456251656312733e-01 -1.4020243449848773e+00 3.2568906896433880e-02
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29 9.1019961426821616e-01 -9.4283246527337705e-01 7.6616715161908966e-01
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run_energy: 42.9022488368839
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run_stress: ! |2-
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9.0388148558231080e+01 -9.8306784914711429e+01 7.9186363564803592e+00 9.9981546403593825e+01 -3.2129110268269365e+01 -3.6431126570529515e-01
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run_forces: ! |2
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1 5.3981820216746733e+01 6.9247252423091306e+00 -3.3185401895138106e+01
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2 -1.1944338217682868e+00 -9.7346413974706021e+00 -7.8615437717021557e+00
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3 -1.2688555593426315e+01 4.8769286528132106e+01 5.0839055814558762e+01
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4 -1.7617326624105857e+01 -2.4269207832769677e+01 1.5260301967540304e+01
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5 -4.7323547490196731e+01 -4.6894886975434055e+01 -2.3440133100826486e+01
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6 5.4382423772065998e+01 -1.0696866841386006e+01 -4.4201170087829055e+01
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7 -1.5492082837122805e+01 1.3818527237625043e+01 -3.3812483934830673e+00
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8 -4.4634623862144078e+00 -1.9093779476665727e+01 1.0771575923879119e+02
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9 -1.5843321387394678e+01 1.6589965876806524e+01 -4.4411228983080475e-01
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10 5.0768945646127097e+00 4.0040817044035947e+01 -7.9450255761393905e+01
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11 -1.9901406164815324e+01 -5.7840333581333585e+00 8.4316140350776880e+00
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12 -1.0895919045638994e+01 -1.1165043741641941e+01 -9.2828865105939240e+00
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13 2.9272358235905029e+00 7.4354786772387680e+00 1.0142661372278194e-01
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14 1.4792360939950459e+01 -8.9353318022993182e+00 -6.3910772582380133e+00
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15 1.2418288954456656e+01 -6.0153396231171570e+00 1.7743757855168997e+01
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16 4.0781740822800217e-01 1.0963878023768416e+01 6.4917802461985135e+00
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17 1.4332136710323162e+00 -1.9535475809980913e+00 1.0541332979772831e+00
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18 1.4023773325248556e-01 1.4086440965467837e+00 -5.6940807148906991e+00
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19 -1.6400859684012328e+00 -2.0475288381692676e+00 2.4445067235235367e+00
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20 1.4998482351487472e+00 6.3888474162248376e-01 3.2495739913671629e+00
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21 3.1432629198624089e+00 3.9072243542777101e+00 -1.1745189375890282e+01
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22 -5.5777858442915553e+00 -3.7895069817029867e+00 4.1606823590513633e+00
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23 2.4345229244291464e+00 -1.1771737257472337e-01 7.5845070168389190e+00
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24 -1.1529613091971900e+00 4.4757566436680412e+00 -2.6619956178204864e+00
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25 -9.1659948782954015e-01 -3.0936731063721679e+00 5.0626909884369264e-01
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26 2.0695607970267300e+00 -1.3820835372958733e+00 2.1557265189767940e+00
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27 -2.6669219302298908e-01 2.1720439184593126e+00 -7.3558544897318312e-01
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28 -5.7634641435086742e-01 -1.2987031699370619e+00 2.8222187310339070e-02
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29 8.4303860737385650e-01 -8.7334074852225052e-01 7.0736326166284402e-01
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...
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@ -0,0 +1,88 @@
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---
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lammps_version: 7 Feb 2024
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tags:
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date_generated: Fri Mar 29 21:14:05 2024
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epsilon: 2.5e-13
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skip_tests:
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prerequisites: ! |
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atom full
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dihedral cosine/squared/restricted
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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: cosine/squared/restricted
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dihedral_coeff: ! |
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1 75.0 10.0
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2 45.0 20.0
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3 56.0 -10.0
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4 23.0 0.0
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5 19.0 45.0
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extract: ! ""
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natoms: 29
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init_energy: 36908.1610048714
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init_stress: ! |2-
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3.0101299222939801e+04 2.1677721070458752e+04 -5.1779020293403941e+04 3.8640823999452041e+04 6.0769473276751414e+03 -3.0541276950765048e+04
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init_forces: ! |2
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1 -1.1212609332116830e+04 5.8417219112185267e+03 -5.6192452564667483e+03
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2 8.7664785439715488e+03 -4.5269136249203239e+03 4.2831776676246027e+03
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3 -3.1676761123164871e+05 -3.3324763139557187e+05 5.1966933831591945e+04
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4 -1.3258131777796493e+03 -2.0415412803073025e+03 1.0619604263923513e+03
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5 8.0416561194770056e+03 -3.7466790106956332e+03 4.4731034711226590e+02
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6 1.6253834743179622e+05 2.0639850448880228e+05 8.9008421987725196e+03
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7 2.1705408957524793e+04 2.3288690259695482e+04 -3.8198165733818960e+03
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8 5.6962075388172222e+05 5.4884478640765324e+05 -1.7410488593890279e+05
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9 2.5533848878564138e+04 2.0797945295347614e+04 -1.0831809793796205e+04
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10 -4.5643208925098256e+05 -4.5220600890026835e+05 1.2461759811417361e+05
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11 -5.2901972083976025e+03 -4.8878948635053903e+03 4.2805657718054845e+03
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12 -2.5646356571523995e+02 -7.1440402004811165e+02 -1.4173235490202960e+03
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13 3.1148719518915806e+02 7.1600086633644457e+02 1.5027689115194278e+03
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14 1.4809443789874109e+02 -2.0607703730200043e+02 -7.3276042950575359e+01
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15 -2.1827758512032665e+02 7.3897975275623097e+01 -2.2330682264235097e+02
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16 -4.5254804800865022e+03 -3.8608646599494418e+03 -8.6880143170330052e+02
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17 -6.3753361429633537e+02 -5.2353241176074425e+02 -1.0269186012798902e+02
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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: 4327.91957872511
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run_stress: ! |-
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-5.3070892468897193e+02 -3.2990024770566679e+03 3.8297114017456433e+03 5.6409783421502584e+02 2.2818743476836330e+03 -1.0940810091156741e+03
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run_forces: ! |2
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1 9.1894345132691114e+02 -5.8573176040200462e+02 2.4547749834010583e+03
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2 1.0181826146463668e+03 -4.4295285156870364e+02 8.6156680112553761e+02
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3 -6.0812395844290577e+03 -9.1671507580715263e+02 -6.0174500247421875e+03
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4 -3.6418329789903126e+01 -1.9362412741445829e+02 -7.9934231729582947e+01
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5 1.9051807035665288e+03 1.0891079663826604e+03 1.7905928860020566e+01
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6 7.9170894129839517e+00 -6.1816892217216935e+02 1.7583307674944345e+02
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7 8.2602147982255497e+02 1.2880291235001744e+03 7.2096838226042007e+02
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8 1.4831568342537450e+03 4.0004165399809216e+02 2.2150881389226515e+03
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9 3.7235052356592647e+01 3.1705993574779953e+01 -1.1046703673189224e+02
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10 3.2047769341358514e+02 -1.9042327559422961e+03 3.8393166201836812e+03
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11 -3.0429869852577349e+02 2.0359489212056499e+01 4.7590301671199785e+02
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12 6.1606659483937460e+02 -7.4272077248650530e+03 1.7480991816747170e+04
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13 7.8491729932141965e+00 2.5682494680276477e+01 -8.8701786408774041e+01
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14 1.4235273131080635e+02 -1.5818901144321154e+02 1.5958096579399026e+01
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15 -3.2385071321515306e+02 7.7005431686947522e+03 -1.9149569143849869e+04
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16 -5.4231654863974131e+02 1.6951379558799342e+03 -2.8187238769902415e+03
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17 4.7404566569654607e+00 -3.7856163076774791e+00 6.5392389111684714e+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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