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: Wed Feb 24 19:35:15 202
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epsilon: 5e-11
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prerequisites: ! |
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atom full
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improper 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: harmonic
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improper_coeff: ! |
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1 75.0 120.2
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2 45.0 59.5
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extract: ! ""
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natoms: 29
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init_energy: 369.340964796184
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init_stress: ! |2-
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4.2200353970159981e+00 3.7101799973801128e+00 -7.9302153943075808e+00 4.0937388495186724e+00 -1.9761982391039652e+00 -3.2729597741471910e+00
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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 -1.0477948676235974e+02 -1.1324494306933775e+02 1.7229204920731718e+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 3.7989457613970035e+02 4.0678659525075454e+02 -6.6164267808209388e+01
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7 -1.1642694859483163e+02 -1.2586825161550951e+02 2.0252962148915685e+01
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8 -2.4087469265734444e+02 -2.4851124636626128e+02 5.3568634557991118e+01
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9 4.0812216407774713e+01 3.9391744426659102e+01 -1.6279309297840655e+01
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10 4.1374335467060746e+01 4.1446101373694887e+01 -8.6072245215884777e+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: 367.815769347681
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run_stress: ! |2-
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4.9041475165932553e+00 4.4679825636530310e+00 -9.3721300803182039e+00 4.8178760617236946e+00 -2.2166981793365235e+00 -3.5416380080536864e+00
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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 -1.0482614415683929e+02 -1.1320746446493285e+02 1.6386443655785115e+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 3.7962195714568907e+02 4.0626725504279830e+02 -6.3749142171259109e+01
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7 -1.1622759345497252e+02 -1.2558388063592429e+02 2.0198325739038410e+01
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8 -2.4054487769196521e+02 -2.4809955664319341e+02 5.1543474184702063e+01
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9 4.0680827895392440e+01 3.9230443932044977e+01 -1.6173170322991950e+01
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10 4.1295830262695517e+01 4.1393202769207278e+01 -8.2059310852745284e+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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