84 lines
5.1 KiB
YAML
84 lines
5.1 KiB
YAML
---
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lammps_version: 21 Jul 2020
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date_generated: Fri Aug 14 23:02:08 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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improper inversion/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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improper_style: inversion/harmonic
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improper_coeff: ! |
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1 75.0 0.1
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2 45.0 1.0
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extract: ! ""
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natoms: 29
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init_energy: 0.352301150271594
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init_stress: ! |-
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-2.0258575599327061e-01 -1.7811780014253070e-01 3.8070355613579143e-01 -5.5279767824605708e-01 2.6080018124128801e-01 2.2225526588362821e-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 3.4413547454876281e-01 3.7330079439129671e-01 -5.9551821804014762e-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 -6.3739983279198285e+00 -6.0934584293714114e+00 2.0039260400812213e+00
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7 3.8333655805108796e-01 4.1429603615837074e-01 -6.8062101489123866e-02
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8 1.4627595538566258e+01 1.4187714263990550e+01 -5.5778104590457476e+00
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9 -4.4960658258070012e+00 -4.3225204799384791e+00 2.0680155785480876e+00
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10 -4.4850034174392803e+00 -4.5593321852303257e+00 1.6334827637095772e+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: 0.22311810637641
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run_stress: ! |-
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-1.3500561305444739e-01 -1.2156395309699690e-01 2.5656956615145377e-01 -3.6474184861625381e-01 1.6968867585171102e-01 1.4379169439077910e-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 1.8651900726566351e-01 2.0241845896134125e-01 -3.3092585936398113e-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 -4.7778136105022533e+00 -4.5753400468530030e+00 1.5390796269102023e+00
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7 2.0424640178095663e-01 2.2113148245543598e-01 -3.6857460254088828e-02
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8 1.1563316655095598e+01 1.1247479172668069e+01 -4.3331488633764792e+00
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9 -3.5746768906001751e+00 -3.4547597581805300e+00 1.5715849411238993e+00
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10 -3.6015915630397899e+00 -3.6409293090513115e+00 1.2924343415328639e+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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