88 lines
5.2 KiB
YAML
88 lines
5.2 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:18:02 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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dihedral harmonic
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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dihedral_style: harmonic
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dihedral_coeff: ! |
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1 75.0 +1 2
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2 45.0 -1 4
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3 56.0 -1 2
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4 23.0 +1 1
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5 19.0 -1 3
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extract: ! ""
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natoms: 29
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init_energy: 789.1739585864799
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init_stress: ! |-
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-6.2042484436524219e+01 1.2714037725306221e+02 -6.5097892816538135e+01 2.6648135399224223e+01 1.3495574921305175e+02 1.6236422290928121e+02
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init_forces: ! |2
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1 -2.1511698742845866e+01 4.0249060564855860e+01 -9.0013321196300495e+01
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2 -8.1931697051663761e+00 4.2308632119002461e+00 -4.0030670619001576e+00
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3 9.1213724359021342e+01 -1.3766351447039605e+02 8.1969246558440773e+01
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4 -4.8202572898596316e+01 -8.0465316960733553e+00 6.4757081520864901e+01
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5 -6.2252471689207432e+01 2.2804485244022331e+01 -5.3285277341381354e+00
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6 9.1271091191895337e+01 1.3743691097166200e+02 -3.9344000137592637e+01
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7 -4.7435622518386936e+01 -5.1206081255886986e+01 8.4101355581705430e+00
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8 2.2568717344776448e+02 1.6221073825524249e+02 5.7667169753528370e+01
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9 -2.0794865226210746e+00 5.0314964909952629e+00 -7.5468528100469179e-01
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10 -4.0476567806811568e+02 -4.7270660984257171e+02 -9.9999223894595431e+01
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11 3.9909170606249432e+01 2.0810704935563001e+02 -1.3665198019985243e+02
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12 6.2493704719337885e+01 7.0253447917427593e+01 1.9569964347346627e+02
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13 2.9234925409867770e+01 6.7200938735330823e+01 1.4104379799580224e+02
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14 7.2099736490024156e+01 -1.0032854911322366e+02 -3.5674421421421059e+01
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15 -1.0059762933494233e+02 3.4057372960589944e+01 -1.0291545492293889e+02
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16 -9.2273705073611623e+01 -1.2566881299602966e+02 -6.3115663814665538e+01
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17 1.7540250832933316e+02 1.4403773566652495e+02 2.8253270804136417e+01
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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: 786.1866358550078
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run_stress: ! |-
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-6.1891690150881182e+01 1.2738938495389695e+02 -6.5497694803015833e+01 2.6197221636385819e+01 1.3475397071041999e+02 1.6145289649182780e+02
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run_forces: ! |2
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1 -2.2302877929458532e+01 4.0672550312262075e+01 -9.0501596668366560e+01
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2 -7.6795593796038659e+00 3.9696254383022342e+00 -3.7581780677357415e+00
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3 9.2113038158654348e+01 -1.3743858583367683e+02 8.2424527694664079e+01
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4 -4.8297128598674483e+01 -8.1171172512686596e+00 6.4789088490585272e+01
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5 -6.2249945690217793e+01 2.2813353689490402e+01 -5.3758961093281030e+00
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6 9.1082266628006465e+01 1.3760435354837995e+02 -3.9497610280357797e+01
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7 -4.6896902011280687e+01 -5.0626904069869454e+01 8.3785410081476979e+00
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8 2.2272760695742204e+02 1.5895499756012089e+02 5.7194518287049874e+01
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9 -1.3424389406805730e+00 5.5961120716834856e+00 -1.0522843139661155e+00
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10 -4.0569661830987485e+02 -4.7090645706702168e+02 -9.7628440388580174e+01
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11 4.2260633810406503e+01 2.0874271156158215e+02 -1.3676519733514763e+02
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12 6.2351939715965052e+01 6.8740733618467218e+01 1.9368291702263934e+02
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13 2.9034913938879313e+01 6.7392732937882698e+01 1.4128237950589556e+02
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14 7.1584708215786904e+01 -9.9391162196277406e+01 -3.5112483074387470e+01
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15 -1.0011391208839508e+02 3.3797184010534480e+01 -1.0280672267359482e+02
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16 -9.3370884293886093e+01 -1.2693997516553819e+02 -6.3467167983741767e+01
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17 1.7679515981695124e+02 1.4513584683494673e+02 2.8213604886224289e+01
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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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