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 umbrella
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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: umbrella
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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: 120.51735030260785
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init_stress: ! |2-
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2.1450057027702318e-01 2.0615370183731152e-01 -4.2065427211433370e-01 2.1056696695589994e-01 -1.6180636745642774e-01 -1.7032228908699515e-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 -5.2700533802598715e-01 -5.6962783430288022e-01 8.8061897610235584e-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 4.6316011413846114e+00 4.7333019972392645e+00 -1.0973617459579506e+00
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7 -5.8634607194216692e-01 -6.3233743629156669e-01 1.0383344595612556e-01
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8 -8.6744372319406793e+00 -8.6216790023095449e+00 2.8059456141128507e+00
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9 2.5345017125309544e+00 2.4975184151129270e+00 -1.1805815048127062e+00
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10 2.6216857879932691e+00 2.5928238605518015e+00 -7.1989770690855515e-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: 120.51429559790625
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run_stress: ! |2-
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2.1714787012179959e-01 2.0917208550038957e-01 -4.2631995562218900e-01 2.1344346192068486e-01 -1.6315541446960830e-01 -1.7170717562954185e-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 -5.9277911840046704e-01 -6.4055100624086503e-01 9.8614815449870358e-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 4.8527203285046401e+00 4.9710539161058183e+00 -1.1321659447268115e+00
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7 -6.5856809087782398e-01 -7.0983267920957549e-01 1.1694708697603289e-01
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8 -8.7798595289958783e+00 -8.7350810314923404e+00 2.8208076433208200e+00
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9 2.5441791960303624e+00 2.5083240922953607e+00 -1.1841240316111015e+00
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10 2.6343072137391670e+00 2.6060867085416022e+00 -7.2007956940881002e-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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