87 lines
5.2 KiB
YAML
87 lines
5.2 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:18:03 2022
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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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improper distharm
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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: distharm
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improper_coeff: ! |
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1 75.0 5.5
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2 45.0 6.2
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extract: ! |
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k 1
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d0 1
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natoms: 29
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init_energy: 3973.601605432119
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init_stress: ! |2-
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1.1840727036793918e+01 1.1289853753674723e+01 1.7432289710119591e+00 1.1555189021102050e+01 -4.4774070829341710e+00 -4.3435896298765657e+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 -1.7473337799460541e+02 -1.8890287044789150e+02 3.0395613158165197e+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 6.9437218597542744e+02 7.3464844578309237e+02 -1.5190297358296280e+02
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7 -1.9432629530939255e+02 -2.1008461811218564e+02 3.3803884332082340e+01
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8 -5.7037248775573312e+02 -5.7219160312749318e+02 1.8545379406266761e+02
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9 1.2217671872491661e+02 1.1792434968032947e+02 -4.8734245972960537e+01
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10 1.2288325635938702e+02 1.1860629622414842e+02 -4.9016071996991819e+01
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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: 3968.0017012293583
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run_stress: ! |2-
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1.4455848528830730e+01 1.4061051246688471e+01 1.9392778677831757e+00 1.4242047809332975e+01 -5.1418231006541211e+00 -5.0085768779968713e+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 -1.7482430199147572e+02 -1.8876843450710658e+02 3.0286687089759670e+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 6.9441282586292846e+02 7.3371176726656495e+02 -1.5134496252786545e+02
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7 -1.9421569416493116e+02 -2.0970650033547753e+02 3.3646065736218624e+01
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8 -5.7051576044708054e+02 -5.7143770138676177e+02 1.8486636160758883e+02
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9 1.2210842195376864e+02 1.1765428146764884e+02 -4.8542997614082267e+01
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10 1.2303450878679030e+02 1.1854658749513212e+02 -4.8911154291619411e+01
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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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