87 lines
5.2 KiB
YAML
87 lines
5.2 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:09:35 2021
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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dihedral nharmonic
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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: nharmonic
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dihedral_coeff: ! |
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1 1 75
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2 2 75 42
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3 3 75 42 35
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4 4 75 42 35 21
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5 5 75 42 35 21 10
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extract: ! ""
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natoms: 29
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init_energy: 2981.00073511673
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init_stress: ! |2-
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9.7597564011001154e+01 5.1552482481468100e+00 -1.0275281225914760e+02 1.8493829126960399e+01 -2.0812476993720594e+01 -1.8522149185389509e+01
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init_forces: ! |2
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1 -2.2513291756353219e+01 4.7119202966322113e+00 7.8626223248943488e+00
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2 1.6503301622376316e+01 -8.5221244306678052e+00 8.0632802095482496e+00
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3 1.6036976766592576e+02 1.6287909459293988e+02 -7.5360356553197050e+01
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4 -5.5774232874990290e+01 -5.3058913648795475e+01 5.7643742847181294e+01
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5 -5.5693897474981654e+01 -4.6866567575987339e+01 -2.5012126373852766e+01
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6 -1.4807705653098827e+02 -1.7439629259562869e+02 4.3508953332564516e+01
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7 5.7230190824331977e+01 6.2118378860762746e+01 -1.0214660840095114e+01
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8 -4.9646451985301219e+01 -1.6916018705669373e+01 -4.3263724045252935e+01
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9 5.6208167529396206e+01 5.1711293643508995e+01 -2.5287150384768847e+01
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10 3.0991849000677316e+01 7.1919803329260148e+01 6.0749104476882920e+01
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11 4.5844405619977813e+01 -3.2881788637711445e+01 8.7606207362048369e+00
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12 1.1196936677514067e+01 -5.1163625458728184e+01 -5.6831813719102982e+01
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13 -5.9988298526181154e+00 -1.3789226131337799e+01 -2.8941334177588317e+01
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14 -4.7822307931026252e+01 6.6545912697330365e+01 2.3662127623898343e+01
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15 4.0718083591203595e+01 -1.3785125636399199e+01 4.1656250988047944e+01
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16 -2.7739760389786966e+01 -3.7464205631044081e+00 1.3938205295403176e+01
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17 -5.7968737353570745e+00 -4.7603000364046579e+00 -9.3374174076756766e-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: 2980.50579322915
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run_stress: ! |2-
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9.7895434490619337e+01 5.4213709524395828e+00 -1.0331680544305857e+02 1.8675877873066675e+01 -2.0991434453341569e+01 -1.8585983190992422e+01
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run_forces: ! |2
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1 -2.2591052968690096e+01 4.7210385354547846e+00 7.9294392105535936e+00
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2 1.6498095517116187e+01 -8.5356068598615717e+00 8.0720766878856693e+00
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3 1.6108997640769729e+02 1.6342942942760337e+02 -7.5708178587991824e+01
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4 -5.5915690600613786e+01 -5.3286178349242775e+01 5.7920314335763067e+01
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5 -5.5815960140690187e+01 -4.6852076880395700e+01 -2.5129655662229876e+01
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6 -1.4887539913047536e+02 -1.7507990917559269e+02 4.3681610088691990e+01
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7 5.7525784565224839e+01 6.2341547610308091e+01 -1.0221945594991276e+01
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8 -4.9834734857855565e+01 -1.7115522841200708e+01 -4.3399122618009173e+01
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9 5.6179010600229461e+01 5.1726594605296690e+01 -2.5317658955721360e+01
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10 3.1482397830029917e+01 7.2536730495593062e+01 6.0942772446916798e+01
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11 4.5792301818163743e+01 -3.2904155663801774e+01 8.8203497710706404e+00
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12 1.1154082762390011e+01 -5.1190045193979515e+01 -5.6802626362359284e+01
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13 -5.9632993131627696e+00 -1.3785699614683910e+01 -2.8834090735086761e+01
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14 -4.7767992294731812e+01 6.6549040073025040e+01 2.3624991066144862e+01
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15 4.0707922113447012e+01 -1.3798576461581593e+01 4.1602789182915110e+01
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16 -2.8021580173481375e+01 -4.1280758811589067e+00 1.3726590420250155e+01
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17 -5.6438621345975122e+00 -4.6285338257819220e+00 -9.0765469380235686e-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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