88 lines
5.5 KiB
YAML
88 lines
5.5 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 table/cut
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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: table/cut spline 3600
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dihedral_coeff: ! |
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1 aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_1
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2 aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_2
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3 aat 0.50 175 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_3
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4 aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_4
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5 aat 0.25 170 175 ${input_dir}/harmonic_dihedral.txt HARMONIC_5
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extract: ! ""
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natoms: 29
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init_energy: 552.2187252634994
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init_stress: ! |-
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-7.4019824552159534e+01 1.3649499111894895e+02 -6.2475166566789284e+01 3.4617375151088808e+01 1.3019745657214429e+02 1.9709007795400348e+02
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init_forces: ! |2
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1 -8.1213286444115909e+01 7.1080525227994045e+01 -1.1918872501604099e+02
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2 3.8585732128399350e+01 -1.9925249987601369e+01 1.8852444035804549e+01
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3 1.0914957240045973e+02 -7.1293677289031876e+01 7.5564572526931997e+01
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4 -4.7856039321211888e+01 -7.5256880640368262e+00 6.4474469548287303e+01
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5 -1.5540068306011690e+01 5.7173997377718440e+00 -1.3227187051350375e+00
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6 -1.1356202282295826e+02 -8.6148464023143134e+01 -5.7287967059654719e+00
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7 4.1373182001548223e+01 4.5140001882310173e+01 -7.4311492797065428e+00
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8 2.1400860040790070e+02 1.8627156816363441e+02 -3.3695416437372394e+00
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9 5.2656207239745335e+01 5.6586006420025306e+01 -2.5670940543260770e+01
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10 -4.7989294342864497e+02 -5.1388484267202580e+02 -1.3749831844924219e+02
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11 1.6541995228367492e+02 1.4093778373411678e+02 -1.2659553837843652e+02
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12 3.4200230035629019e+01 1.2795430859179336e+02 2.3612094879489862e+02
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13 1.8271828366360419e+00 4.2000586675545639e+00 8.8152373675940172e+00
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14 1.8695088969660507e+01 -2.6014674160815950e+01 -9.2501930642549315e+00
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15 -6.2873518284233292e+00 2.1285858083405422e+00 -6.4322159275576647e+00
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16 -1.0696654386912348e+02 -5.9261377200437906e+01 1.0407194734343612e+01
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17 1.7540250771683571e+02 1.4403773516355190e+02 2.8253270705477313e+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: 549.7702111201936
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run_stress: ! |-
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-7.5054671721636595e+01 1.3699895801893166e+02 -6.1944286297295179e+01 3.3587137063275613e+01 1.2891678447538322e+02 1.9568224888755336e+02
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run_forces: ! |2
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1 -8.1862157367941563e+01 7.1571534225465314e+01 -1.1998648925690665e+02
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2 3.8950856557592253e+01 -2.0143295233943885e+01 1.9100831488650599e+01
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3 1.0934424273562679e+02 -7.1974764063434151e+01 7.7213177208305225e+01
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4 -4.7585717040630072e+01 -7.4272048534134285e+00 6.4066017644735453e+01
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5 -1.5574231365780285e+01 5.7363230482123928e+00 -1.3292888747698781e+00
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6 -1.1207625383797915e+02 -8.3953260935523502e+01 -6.4560404254467478e+00
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7 4.1369305653963607e+01 4.5100137884474947e+01 -7.4209393875477607e+00
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8 2.1117769556228862e+02 1.8324468258252551e+02 -4.5178766251241402e+00
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9 5.2599757474211380e+01 5.6307064747883963e+01 -2.5558323416528047e+01
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10 -4.8085705384233728e+02 -5.1205238742034794e+02 -1.3420522978505346e+02
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11 1.6806394787511115e+02 1.4159239612328381e+02 -1.2668631632096621e+02
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12 3.3951439786882119e+01 1.2663190154365350e+02 2.3440594816333368e+02
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13 1.8227069769227078e+00 4.1986314416593373e+00 8.8280212719479678e+00
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14 1.8256647570003278e+01 -2.5354504765353397e+01 -8.9739916559242712e+00
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15 -6.2764595167862440e+00 2.1262187967343880e+00 -6.4371500960467092e+00
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16 -1.0842617323615015e+02 -6.1092389588080550e+01 9.6917320121684938e+00
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17 1.7712144601500279e+02 1.4548891646620359e+02 2.8265918055172548e+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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