85 lines
5.1 KiB
YAML
85 lines
5.1 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:18:02 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 cossq
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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: cossq
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improper_coeff: ! |
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1 75.0 120.2
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2 45.0 59.5
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extract: ! ""
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natoms: 29
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init_energy: 47.901206451962224
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init_stress: ! |-
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-4.5136832793911459e+01 -4.0792102522859011e+01 8.5928935316770463e+01 4.5396318866546366e+01 -1.0360009267990996e+01 2.9226619105197486e+01
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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 1.5572001864023761e+01 -8.5523301687707303e+00 3.6389919233505481e+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 -9.9783749351847923e+00 -8.2089544597829125e+00 -6.4006295980405298e+01
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7 1.9329901359391172e+01 -2.0093109058858744e+01 -1.4251303737688040e+01
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8 -2.4923528288230141e+01 3.6854393687412383e+01 4.1867680484587865e+01
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9 1.3969666290783055e+01 -9.0595563105928818e+00 1.5851381427541192e+01
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10 -1.3969666290783055e+01 9.0595563105928818e+00 -1.5851381427541192e+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: 47.89405255778891
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run_stress: ! |-
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-4.5134157244665538e+01 -4.0785439102386391e+01 8.5919596347051922e+01 4.5379718139339566e+01 -1.0358055502390599e+01 2.9188541576075529e+01
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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 1.5565271557423275e+01 -8.5443470803693895e+00 3.6386232031931790e+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 -9.9696439098796361e+00 -8.1933636544228481e+00 -6.3999211000100260e+01
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7 1.9327277770496639e+01 -2.0087061982273390e+01 -1.4244341309507911e+01
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8 -2.4922905418040280e+01 3.6824772717065628e+01 4.1857320277676386e+01
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9 1.3974042259259667e+01 -9.0786457408306251e+00 1.5847251171627661e+01
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10 -1.3974042259259667e+01 9.0786457408306251e+00 -1.5847251171627661e+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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