85 lines
5.1 KiB
YAML
85 lines
5.1 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: 1e-11
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skip_tests:
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prerequisites: ! |
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atom full
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improper cvff
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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: cvff
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improper_coeff: ! |
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1 75.0 -1 5
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2 45.0 +1 2
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extract: ! ""
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natoms: 29
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init_energy: 89.33266688553577
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init_stress: ! |2-
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6.3735186906797781e-01 5.1961496386521944e-01 -1.1569668329364793e+00 6.0239243426043387e-01 -3.1000536955332481e-01 -5.5270895482870697e-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 2.8670207225427475e+00 3.0986561256939922e+00 -4.7143280681370925e-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 -6.0211065055074187e-01 -1.3523452665328648e+00 -3.9074689491948789e-01
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7 3.1857235094213934e+00 3.4440604439155891e+00 -5.5417013356316147e-01
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8 -2.0494336190966692e+01 -1.9987202220980407e+01 5.9716646066503358e+00
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9 7.4704052240849492e+00 7.2103972597448092e+00 -2.9798194738552723e+00
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10 7.5732973854683436e+00 7.5864336581588816e+00 -1.5754952974987049e+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: 89.32921469953112
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run_stress: ! |2-
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6.4099342941199167e-01 5.2185345018626172e-01 -1.1628468796005447e+00 6.0557206546498987e-01 -3.1107455425782704e-01 -5.5667330437418350e-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 3.2086242062364363e+00 3.4667614839920589e+00 -5.2430001018683470e-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 -1.6257387255683398e+00 -2.4566238490662329e+00 -2.1669074891443074e-01
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7 3.5595931382690651e+00 3.8471494110538060e+00 -6.1949417285075015e-01
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8 -2.0283099241227319e+01 -1.9754544182200959e+01 5.9266840444229842e+00
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9 7.5154358978159550e+00 7.2557031439539230e+00 -2.9932893233552846e+00
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10 7.6251847244742024e+00 7.6415539922674043e+00 -1.5729097891156840e+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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