87 lines
5.3 KiB
YAML
87 lines
5.3 KiB
YAML
---
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lammps_version: 24 Aug 2020
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date_generated: Tue Sep 15 09:44:34 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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angle 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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angle_style: fourier
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angle_coeff: ! |
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1 75.0 1.0 0.0 0.0
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2 45.0 0.5 0.0 0.5
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3 50.0 0.0 0.0 1.0
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4 100.0 0.3 0.3 0.3
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equilibrium: 4 3.141592653589793 1.5707963267948966 1.5707963267948966 1.8234765819369754
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extract: ! ""
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natoms: 29
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init_energy: 400.840366320102
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init_stress: ! |-
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-3.4848246942069039e+01 -6.9916377270952140e+01 1.0476462421302121e+02 7.3441393659189799e+01 -2.0375978361282911e+01 1.2021327066292979e+01
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init_forces: ! |2
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1 2.1281596813630859e+01 9.9217739160501335e+00 -8.6807062387081118e+00
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2 -1.2862982157142477e+00 -1.0414843367254305e+01 -8.3748080082142096e+00
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3 -7.8388294639724396e+00 6.6243259815237195e+01 4.0752880456225100e+01
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4 -1.6921541771906217e+00 -2.4901821115257277e+01 -7.4540139105225425e+00
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5 -1.1817385298548768e+01 -4.2838407342231505e+01 -1.5206908138871674e+01
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6 4.1972338929769620e+01 -4.4268923201424997e+01 -6.2349301088101271e+01
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7 -1.9260915950569505e+01 1.6513010949956829e+01 -4.0625592168910565e+00
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8 -6.6682487752383217e+00 -1.2122235694274835e+01 1.7318456546088220e+02
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9 -9.4419020144376677e+00 1.3812152922900303e+01 -1.2280697239365450e+00
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10 4.0001112156500945e+01 1.8798053457344796e+01 -1.2942087158695225e+02
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11 -1.1888648487599809e+01 1.7288532453781471e+00 1.8714004234488471e+00
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12 1.6729634957438769e+01 3.2339834517204551e+01 -4.1696945282545997e+01
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13 -5.1626684232687152e+00 -1.3436111858100459e+01 8.1148220433848852e+00
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14 -4.1966632983924246e+00 -1.5509796157457034e+01 4.0127118154645053e-01
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15 -9.7551205677779169e+00 -8.2828025854886071e+00 2.2530088665286261e+01
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16 -2.8371538989405547e+01 8.8711740623304447e+00 3.3533084563658242e+01
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17 -2.6043091952242348e+00 3.5468284350866406e+00 -1.9139295996883061e+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: 400.532578826681
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run_stress: ! |-
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-3.5033990243752221e+01 -6.9683360450913014e+01 1.0471735069466519e+02 7.3091958599418575e+01 -2.0600460353197874e+01 1.1646840154687229e+01
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run_forces: ! |2
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1 2.1008520935041918e+01 1.0115968449180599e+01 -8.3808587755521273e+00
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2 -1.2977584068184411e+00 -1.0577686408674259e+01 -8.5413317121507539e+00
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3 -7.4735449728122809e+00 6.5836156659481588e+01 4.0441250912127416e+01
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4 -1.7105308718790155e+00 -2.4670973647842828e+01 -7.2571745461957597e+00
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5 -1.1914719883198824e+01 -4.2724134873398413e+01 -1.5230089428132226e+01
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6 4.2157081738055481e+01 -4.4112859663876229e+01 -6.2367428864285031e+01
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7 -1.9311201934106222e+01 1.6491451177166113e+01 -4.0665565241362884e+00
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8 -6.8181075471689532e+00 -1.2418364181057008e+01 1.7315505642390346e+02
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9 -9.4426103426511325e+00 1.3853089229901364e+01 -1.2264257535632375e+00
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10 4.0193842314432615e+01 1.8889845511105765e+01 -1.2925877654442914e+02
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11 -1.1909858699758537e+01 1.7199104954201125e+00 1.8860453621301545e+00
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12 1.6510442493960081e+01 3.2146617862476468e+01 -4.1475819729222046e+01
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13 -5.1663011540687291e+00 -1.3502999322396409e+01 8.1940392163122464e+00
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14 -4.1465711350167300e+00 -1.5177454427589430e+01 4.3313414510123122e-01
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15 -9.7152556617045480e+00 -8.2317287883053698e+00 2.2180170033897841e+01
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16 -2.8340486703799215e+01 8.7874070442667360e+00 3.3444119487605178e+01
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17 -2.6229401685074554e+00 3.5757548841412032e+00 -1.9293537034109345e+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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