89 lines
5.2 KiB
YAML
89 lines
5.2 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:17:51 2022
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epsilon: 5e-13
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skip_tests:
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prerequisites: ! |
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atom full
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bond nonlinear
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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: nonlinear
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bond_coeff: ! |
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1 250.0 1.5 1.6
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2 300.0 1.1 1.4
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3 350.0 1.3 2.0
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4 650.0 1.2 1.4
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5 450.0 1.0 1.1
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equilibrium: 5 1.5 1.1 1.3 1.2 1
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extract: ! ""
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natoms: 29
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init_energy: 1.9451728032820943
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init_stress: ! |-
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-4.6285156743941478e+01 -4.7612744010814460e+01 -5.4259238719546723e+01 -6.1403939411158568e+00 1.2501743297533752e-01 -1.4681360384097960e+01
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init_forces: ! |2
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1 3.9502825492764706e+00 -4.9862213363700576e+00 -1.3355098703403360e+01
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2 -7.7961987512159485e+00 -6.4156697817989308e+00 9.1759037748844392e+00
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3 1.0006597566536476e+01 4.8144996974750836e+00 -6.2689819309509227e+00
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4 2.5266037282126805e+00 -7.0830725400622274e-01 1.7926901722356485e+00
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5 -6.3964116781261926e-01 -9.8295542260570690e-01 3.2660900212013262e+00
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6 -1.0662314743341112e+01 1.0050100763491988e+01 1.3364048366750527e+00
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7 -8.4697571367648813e-02 4.3443964639661542e-01 2.1674168845988455e+00
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8 2.8268081307196469e+00 -3.6878714411382587e+00 -1.0859064717246671e+00
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9 6.1442445809006629e-01 6.6177283822537591e-01 2.7190411490046684e+00
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10 2.8674750156470861e+00 -1.2303836523494371e+00 3.9767025935469684e+00
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11 -1.8860085646093602e-01 -4.6718101570842419e-01 -7.6654993435026531e-01
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12 3.0582246711403358e+00 2.0893893741385194e+00 -1.5360165142638822e+00
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13 -5.8145858741705485e+00 2.3001901157790883e+00 1.0928555164844277e-01
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14 1.5320026234856354e+00 -3.1174222067896146e-01 3.9729762812155718e+00
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15 1.3321501208544259e-01 -5.1187371262390782e+00 -1.8241366560905146e+00
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16 -8.8106920783940001e+00 8.0783146433448412e+00 1.3514730527506519e+01
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17 6.4810972875689732e+00 -4.5196378279564353e+00 -1.7194551581733872e+01
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18 -7.5271727558284987e+00 -3.5881101455138715e+00 -1.4576394083518663e+01
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19 1.0420855616130657e+01 6.6666984997566789e+00 1.2624560138294289e+01
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20 -2.8936828603021589e+00 -3.0785883542428074e+00 1.9518339452243740e+00
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21 -1.2675894270973536e+00 4.9273132734229252e-01 -6.1963631191874207e+00
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22 3.5029521927225251e+00 8.4890731250600238e-01 5.4957416175923797e+00
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23 -2.2353627656251716e+00 -1.3416386398482949e+00 7.0062150159504100e-01
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24 -5.5046199478770506e+00 2.9019939185041252e+00 -5.4248170427562510e+00
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25 6.6002005697899735e+00 -1.0625366509009690e+00 5.5486647341682938e+00
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26 -1.0955806219129229e+00 -1.8394572676031560e+00 -1.2384769141204263e-01
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27 5.5379883350610015e+00 5.2743959614633891e+00 1.6614192482961685e+00
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28 -7.3112718591878911e-01 3.1420509745216413e-01 -4.9468774835180696e-01
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29 -4.8068611491422129e+00 -5.5886010589155530e+00 -1.1667314999443616e+00
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run_energy: 1.9107516414970596
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run_stress: ! |-
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-4.4707234295634244e+01 -4.7122785809543416e+01 -5.4247920545231537e+01 -6.0088885887139973e+00 1.7708076256400471e+00 -1.4186901411651000e+01
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run_forces: ! |2
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1 3.9783741433541926e+00 -4.9249338272427394e+00 -1.3348811949929276e+01
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2 -7.8248982351878569e+00 -6.4526978643755477e+00 9.1767462579879773e+00
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3 9.8895659635788338e+00 4.7823958949827041e+00 -6.2785040641233074e+00
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4 2.6401226602445611e+00 -7.3675630581846008e-01 1.8779442728705489e+00
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5 -6.2269995178045157e-01 -9.5807227255873917e-01 3.1802961573375210e+00
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6 -1.0586144398889392e+01 9.9034629121405828e+00 8.8031488327838003e-01
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7 -1.0476543109284715e-01 5.3802093323701772e-01 2.6760482949777402e+00
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8 2.7659716419834774e+00 -3.5381751671579122e+00 -9.1534072721744464e-01
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9 5.6823698610467566e-01 6.0912651164865939e-01 2.5117227249823975e+00
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10 2.8748940473952107e+00 -1.5555484885643018e+00 3.6787884767455314e+00
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11 -1.0098201140516190e-01 -2.5012967176610157e-01 -4.1030605093695544e-01
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12 3.0574117031532908e+00 1.9563347614073701e+00 -1.8471021252433688e+00
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13 -5.9443171809399935e+00 2.3393939016947112e+00 1.1039903385898853e-01
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14 1.6445985825654528e+00 -3.2859910050188751e-01 4.2639822433356205e+00
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15 1.4106605350898008e-01 -5.0168885928366693e+00 -1.7981835418362853e+00
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16 -8.7750687923321387e+00 8.1035899963049509e+00 1.3226357951826753e+01
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17 6.3986342197391668e+00 -4.4705236205936378e+00 -1.6984351837914822e+01
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18 -5.8870736702730007e+00 -2.0558396440890752e+00 -1.4764124947913340e+01
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19 9.9585538091931429e+00 6.3882227641417888e+00 1.2033078849530897e+01
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20 -4.0714801389201423e+00 -4.3323831200527136e+00 2.7310460983824427e+00
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21 -1.5358598722784684e+00 2.2731805545926798e-01 -5.5968971392714169e+00
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22 3.2402513855276860e+00 7.9118006809622488e-01 5.0654487550301592e+00
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23 -1.7043915132492176e+00 -1.0184981235554929e+00 5.3144838424125784e-01
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24 -4.7767529699401621e+00 1.6736381649874592e+00 -4.3778029428516003e+00
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25 5.2749051071089843e+00 -8.3721929134939066e-01 4.4357737993623889e+00
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26 -4.9815213716882267e-01 -8.3641887363806855e-01 -5.7970856510788961e-02
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27 5.6689348663930090e+00 4.7610101352811238e+00 1.8857394340922640e+00
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28 -1.1532309600361186e+00 4.9486952942396550e-01 -7.7870085889179219e-01
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29 -4.5157039063568902e+00 -5.2558796647050894e+00 -1.1070385752004719e+00
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...
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