Merge branch 'lammps:develop' into ml-uf3
This commit is contained in:
Ajinkya Hire
@ -322,7 +322,7 @@ TEST_F(LatticeRegionTest, lattice_sq)
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ASSERT_EQ(lattice->basis[0][1], 0.0);
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ASSERT_EQ(lattice->basis[0][2], 0.0);
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TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
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TEST_FAILURE(".*ERROR: Lattice orient vectors are not compatible with 2d simulation.*",
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command("lattice sq 1.0 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1"););
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BEGIN_HIDE_OUTPUT();
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@ -463,13 +463,13 @@ TEST_F(LatticeRegionTest, lattice_custom)
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command("dimension 2");
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END_HIDE_OUTPUT();
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TEST_FAILURE(".*ERROR: No basis atoms in lattice.*", command("lattice custom 1.0"););
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TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
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TEST_FAILURE(".*ERROR: Lattice origin z coord must be 0.0 for 2d simulation.*",
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command("lattice custom 1.0 origin 0.5 0.5 0.5 basis 0.0 0.0 0.0"););
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TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
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TEST_FAILURE(".*ERROR: Lattice a1/a2/a3 vectors are not compatible with 2d simulation.*",
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command("lattice custom 1.0 a1 1.0 1.0 1.0 basis 0.0 0.0 0.0"););
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TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
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TEST_FAILURE(".*ERROR: Lattice a1/a2/a3 vectors are not compatible with 2d simulation.*",
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command("lattice custom 1.0 a2 1.0 1.0 1.0 basis 0.0 0.0 0.0"););
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TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
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TEST_FAILURE(".*ERROR: Lattice a1/a2/a3 vectors are not compatible with 2d simulation.*",
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command("lattice custom 1.0 a3 1.0 1.0 1.0 basis 0.0 0.0 0.0"););
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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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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: Sat Apr 13 11:41:16 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 17.0 10.0
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2 14.0 20.0
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3 15.0 -10.0
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4 12.0 0.0
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5 11.0 45.0
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extract: ! ""
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natoms: 29
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init_energy: 10643.96352037142
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init_stress: ! |2-
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8.2655807554971598e+03 6.2324906154519340e+03 -1.4498071370948830e+04 1.0953420376656040e+04 1.1057094124317168e+03 -8.3313158421382595e+03
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init_forces: ! |2
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1 -2.9998360221989606e+03 1.5614240759467791e+03 -1.4993484270227148e+03
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2 2.3464901141409141e+03 -1.2117018270409203e+03 1.1464619463537790e+03
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3 -8.4367569419635300e+04 -8.8610214478341717e+04 1.3641091254798606e+04
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4 -7.7728947837396186e+02 -1.1834661410404278e+03 6.2790819006201627e+02
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5 1.9271341641256136e+03 -1.1638057759737167e+03 2.7159431719235641e+01
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6 4.4134274351326589e+04 5.5926488430371595e+04 2.3644507487725932e+03
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7 5.6253242167919998e+03 6.0326849037643433e+03 -9.8937413117578353e+02
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8 1.5398571438042008e+05 1.4826543321068442e+05 -4.6786535127649200e+04
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9 5.2872438366384667e+03 3.9367087924112984e+03 -2.1528982310842534e+03
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10 -1.2076914217812811e+05 -1.1928499037053883e+05 3.1759537647021025e+04
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11 -2.7869283077129630e+03 -2.7624462832092408e+03 2.3692905638286411e+03
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12 -1.7137278451679694e+02 -4.0643861446907772e+02 -8.4482327773661689e+02
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13 1.8033469195161777e+02 4.1452681735267817e+02 8.7002410666914204e+02
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14 1.0785063285146067e+02 -1.5007679697175007e+02 -5.3363703034369962e+01
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15 -1.2637123349071543e+02 4.2783038317466065e+01 -1.2928289731925594e+02
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16 -1.3974766748247812e+03 -1.2440022591573602e+03 -3.1834363647575998e+02
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17 -1.9838028936516241e+02 -1.6290672210557804e+02 -3.1954457727099452e+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: 4829.55350497352
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run_stress: ! |2-
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3.3195623927709175e+03 3.0229558326855845e+03 -6.3425182254565516e+03 4.3274493033758445e+03 3.3064220676415192e+02 -1.1283617668722684e+03
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run_forces: ! |2
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1 -1.6686851537334303e+03 9.1157319328820222e+02 -8.8504748962571853e+02
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2 1.2605943337473971e+03 -6.8570419879992460e+02 6.5988055106439663e+02
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3 -2.4907715351961961e+03 1.5938154791899667e+03 -4.0018442338176410e+03
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4 -3.9608971224931270e+03 -6.6732751207320443e+03 2.0299175931026020e+03
|
||||
5 6.9745717717678440e+02 -1.1129862611363344e+03 -1.9316966111163129e+02
|
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6 -9.8181046153612078e+03 -1.0177815528067989e+04 6.1127410299948697e+03
|
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7 5.2268917470447668e+03 6.8715264070828716e+03 -1.6421183728373735e+03
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8 2.4089311767862888e+04 2.3281334463282841e+04 -2.9014860835053078e+03
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9 1.8251257887454533e+03 5.6771778492275894e+02 -8.4486828193101837e+02
|
||||
10 -8.7189544342799436e+03 -8.9637840944091586e+03 2.1674670163757610e+03
|
||||
11 -6.1742160434459652e+02 -5.4300765195316922e+02 8.4050088549381860e+02
|
||||
12 -1.6333025955329197e+02 -2.0286364513967663e+02 -5.7218852607845849e+02
|
||||
13 1.1676829617621111e+02 2.8391630256639763e+02 6.2310026378133114e+02
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||||
14 1.2782423911823358e+02 -1.7234482742516084e+02 -6.2457926948088009e+01
|
||||
15 -1.0593900405480906e+02 3.6959553351961858e+01 -1.1139986642128649e+02
|
||||
16 -5.7436221922065306e+03 -4.9695083643645858e+03 -1.2100596896535424e+03
|
||||
17 -5.6247428648599033e+01 -4.5553491656954620e+01 -8.9672078827135397e+00
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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...
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Reference in New Issue
Block a user