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 22:18:03 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 distance
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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: distance
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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: 0.0747454910197192
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init_stress: ! |-
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-7.1626258371141380e-02 -6.6864359523888722e-02 -1.1321733383756704e-02 -6.9200372914993966e-02 2.8440344655334970e-02 2.7462143864170636e-02
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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 9.2587063678939222e-02 1.0009514092855977e-01 -1.6105912924789512e-02
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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 -1.2089773558102879e+00 -1.2010461236624599e+00 4.1596894802557804e-01
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7 1.0296888485071545e-01 1.1131884553687889e-01 -1.7911874807036772e-02
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8 2.6332581959317372e+00 2.5530903957220037e+00 -1.0280769141856356e+00
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9 -8.0758330134986755e-01 -7.7947530935740217e-01 3.2213144748348443e-01
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10 -8.1225348730123659e-01 -7.8398294916758027e-01 3.2399430640839921e-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: 0.07528444793612178
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run_stress: ! |-
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-7.2139939776107845e-02 -6.7406713268567800e-02 -1.1347012542302529e-02 -6.9728309368254873e-02 2.8565942982875535e-02 2.7592710278142397e-02
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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 1.0288555683471934e-01 1.1120513018944293e-01 -1.7911068100772955e-02
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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 -1.2439801426180097e+00 -1.2387390158824270e+00 4.2202889806762822e-01
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7 1.1424856855606622e-01 1.2348698234335116e-01 -1.9889224054167612e-02
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8 2.6509814064111206e+00 2.5720332669790174e+00 -1.0309531824160236e+00
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9 -8.0938056918098189e-01 -7.8139895473866405e-01 3.2229228506413127e-01
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10 -8.1475482000291433e-01 -7.8658740889072098e-01 3.2443229143920493e-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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