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 23:09:36 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 fourier
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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: fourier
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improper_coeff: ! |
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1 75.0 0.9 0.2 0.3 1
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2 45.0 0.5 0.1 0.8 0
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extract: ! ""
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natoms: 29
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init_energy: 376.79153906023
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init_stress: ! |2-
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1.0624187547924073e+00 1.0206113657070901e+00 -2.0830301204995032e+00 1.0486115899411781e+00 -8.1208166417311556e-01 -8.4664058797741759e-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 -9.8391444288760999e-01 -1.0673132465389159e+00 1.7028327091432724e-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 1.7963105161091494e+01 1.8053041435172950e+01 -4.6174995421006741e+00
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7 -1.0960561193757341e+00 -1.1844708233263612e+00 1.9458545204481797e-01
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8 -4.1759331079525076e+01 -4.1347011251431233e+01 1.3790137646614266e+01
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9 1.2719332702204108e+01 1.2533732960069898e+01 -5.9247184042288126e+00
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10 1.3156863778492818e+01 1.3012020926053667e+01 -3.6127884232439245e+00
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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: 376.767592296021
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run_stress: ! |2-
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1.0819691800876623e+00 1.0419669360880310e+00 -2.1239361161756918e+00 1.0713168006483549e+00 -8.2631137022352130e-01 -8.5923448323782503e-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 -1.1367662402999945e+00 -1.2333572437388785e+00 1.9662545682687999e-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 1.8583351068234631e+01 1.8715185769425609e+01 -4.7132198429265015e+00
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7 -1.2647698942333347e+00 -1.3662546204309729e+00 2.2529255947347671e-01
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8 -4.2287512224736716e+01 -4.1900310923507604e+01 1.3889016794364066e+01
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9 1.2824760088271818e+01 1.2644947834712323e+01 -5.9740050647587033e+00
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10 1.3280937202763594e+01 1.3139789183539529e+01 -3.6237099029792179e+00
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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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