84 lines
5.1 KiB
YAML
84 lines
5.1 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:09:37 2021
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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improper ring
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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: ring
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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: 31535.2377170405
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init_stress: ! |-
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-1.7744033713230339e+04 1.8012468654826118e+03 1.5942786847747706e+04 9.7803086281804881e+03 -2.0937834320538430e+04 2.8406351733476626e+04
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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 1.7217635864591148e+01 -1.7654643590530949e+01 -1.0323631100262270e+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 1.5514430270979008e+04 -1.1833964695203202e+04 7.5404548607963734e+03
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7 -2.0346715672832374e+01 1.5237083750885695e+01 -2.1806116546599725e+01
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8 -9.9214622223763376e+02 -3.0515877728365367e+03 -2.1156754748395269e+03
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9 -1.2756197963298097e+04 2.0686953537230125e+04 1.5305219667798992e+04
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10 -1.7629570056350353e+03 -5.7989835093507400e+03 -2.0697869306108976e+04
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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: 22428.4452488262
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run_stress: ! |-
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-1.6326115243382674e+04 4.8102071032932008e+03 1.1515908140089472e+04 7.3331418747017933e+03 -2.3084241239771301e+04 2.9022908238937845e+04
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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 1.6895843359114675e+01 -1.7678287512275894e+01 -1.1267164656438265e+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 1.6033317778033499e+04 -1.1017014206433545e+04 1.0976709852924871e+04
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7 -2.0989908775549029e+01 1.5740619976601257e+01 -2.2519703415227681e+01
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8 -6.0494693524996796e+02 -4.0721523508558912e+03 -3.9360086774616957e+03
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9 -1.3496690912247876e+04 1.9654078370364114e+04 1.0900768028085979e+04
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10 -1.9275858651192229e+03 -4.5629741455390040e+03 -1.7907682335477486e+04
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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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