85 lines
5.1 KiB
YAML
85 lines
5.1 KiB
YAML
---
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lammps_version: 21 Jul 2020
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date_generated: Thu Aug 6 17:43:06 202
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epsilon: 5e-14
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prerequisites: ! |
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atom full
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pair python
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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pair_style: python 8.0
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pair_coeff: ! |
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* * py_pot.LJCutFourMol 1 2 3 4 5
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extract: ! ""
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natoms: 29
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init_vdwl: 769.435514792906
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init_coul: 0
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init_stress: ! |2-
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2.2946767381998088e+03 2.2678657381365460e+03 4.7243519151106429e+03 -7.1780988470145303e+02 7.4887575310966838e+01 6.6120102245877695e+02
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init_forces: ! |2
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1 -2.3333270280520782e+01 2.6994569437149914e+02 3.3272846064087634e+02
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2 1.5828556356053875e+02 1.3025009039207578e+02 -1.8629678439291678e+02
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3 -1.3528896794414970e+02 -3.8704310820833763e+02 -1.4568966779027681e+02
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4 -7.8711065716056430e+00 2.1350514397069378e+00 -5.5954482385159006e+00
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5 -2.5176574570051140e+00 -4.0521433317259099e+00 1.2152724590018760e+01
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6 -8.3190663317166161e+02 9.6394164822795153e+02 1.1509102200593500e+03
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7 5.8203450078528753e+01 -3.3609017296225795e+02 -1.7179625636751625e+03
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8 1.4451394464402489e+02 -1.0927477621526437e+02 3.9990606645456256e+02
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9 7.9156947434424282e+01 8.5273028784047639e+01 3.5032178044455560e+02
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10 5.3118883961711572e+02 -6.1041002287850051e+02 -1.8355878726411987e+02
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11 -2.3529706313965852e+00 -5.9077974372794309e+00 -9.6590949174142544e+00
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12 1.7527250635128208e+01 1.0632931502183142e+01 -7.9255166790323432e+00
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13 8.0986627188072777e+00 -3.2098926765474505e+00 -1.4901493314069347e-01
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14 -3.3852521414277610e+00 6.8632949514631936e-01 -8.7507255016682191e+00
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15 -2.0454999138132079e-01 8.4846157963955502e+00 3.0131699393822955e+00
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16 4.6326335285928650e+02 -3.3087739742650905e+02 -1.1893031570576952e+03
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17 -4.5334337404302812e+02 3.1554294172701657e+02 1.2058423549610932e+03
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18 -1.8858386892154754e-02 -3.3413105589439551e-02 3.1031226584135881e-02
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19 3.1903169470539515e-04 -2.3995298954361947e-04 1.7429914758179997e-03
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20 -9.9753030064454588e-04 -1.0201208350586722e-03 3.6991953349520496e-04
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21 -8.5242126636463254e+01 -9.7217080102121798e+01 2.6907710993670577e+02
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22 -1.2875154769344783e+02 -3.1201315874597551e+01 -2.0199729243095209e+02
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23 2.1398315790012467e+02 1.2843060575040113e+02 -6.7068408131976952e+01
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24 4.3592624416079701e+01 -2.5230268792156562e+02 1.3363345473702583e+02
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25 -1.7690767587278992e+02 2.8477944982261260e+01 -1.4872562964423125e+02
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26 1.3330257356659547e+02 2.2381326293485043e+02 1.5068270996853208e+01
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27 6.1705671019807909e+01 -2.7045854429300255e+02 1.0821183331233215e+02
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28 -2.1489493703146951e+02 9.2352775183519000e+01 -1.4540033260735669e+02
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29 1.5319756790138297e+02 1.7811269192006952e+02 3.7183833054110600e+01
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run_vdwl: 144.99121733439
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run_coul: 0
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run_stress: ! |2-
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6.1910947424358005e+02 6.6812349898828040e+02 4.8166005669601208e+02 -3.2243037433905363e+02 -3.1553495127500625e+01 1.2293864137610495e+02
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run_forces: ! |2
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1 1.2964191381427986e+01 8.0892463766898743e+01 6.0323463721142069e+01
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2 1.8550239926888143e+01 1.4016238728353951e+01 -2.2757489148001437e+01
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3 -2.4823730089528280e+02 1.0508783069196251e+02 8.6172505981756643e+01
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4 -8.6006869865351767e+00 3.1744189165443339e+00 -6.2092108081116582e+00
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5 -1.7308191055169313e+00 -2.5575674947797902e+00 1.0273486422902376e+01
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6 1.1683405293890358e+02 -9.8726786219094180e+01 -1.4208733055613467e+02
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7 3.8041958263985713e+00 -1.0704991988460705e+01 -4.2399846201367069e+01
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8 -1.9935762534695186e+01 1.9886759828526795e+01 5.5348231962077570e+01
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9 1.1205808704436020e+01 1.3198959164683011e+01 4.9879862371149436e+01
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10 6.4812569038175369e+01 -7.6375096178338595e+01 -7.5660183712959508e+01
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11 -6.2988185446946430e+00 -8.0952950149914233e+00 -1.6391435626117183e+01
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12 1.4369525712683764e+01 1.2193091004148052e+01 -8.2528580195976922e+00
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13 7.3377287957067914e+00 -2.7955925311462675e+00 -1.0304162098803582e-01
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14 -2.7952228613619492e+00 4.3885108338982148e-01 -7.1101066312581809e+00
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15 -3.9779877100946709e-01 8.1105950563503288e+00 3.0711189972946089e+00
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16 5.2787573015811034e+01 -6.7733680417848447e+01 1.5088112278617384e+01
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17 -1.4633314393749638e+01 1.0014097705511523e+01 4.0800217361197326e+01
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18 -1.8057970282348051e-02 -3.1590780148621544e-02 2.9639566122554754e-02
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19 2.5586453211434333e-04 -2.4342393239688300e-04 1.6748438254610368e-03
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20 -8.8290898809219689e-04 -9.1225710977274350e-04 3.6051894590879177e-04
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21 -9.0304081561032916e+00 -1.1103433454817829e+01 3.6299916176334428e+01
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22 -1.6981581435543042e+01 -4.0761763782947185e+00 -2.7498400714898658e+01
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23 2.5999992597280002e+01 1.5193231067436271e+01 -8.7883538971483457e+00
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24 1.1753997481833450e+01 -3.3680929542642666e+01 2.2223889003823036e+01
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25 -2.7860155418603220e+01 5.1330896626531599e+00 -2.3967009562126073e+01
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26 1.6092479124198338e+01 2.8535719425627722e+01 1.7172356582298487e+00
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27 2.7712739453658171e+00 -3.6389758020369179e+01 1.0673782030059142e+01
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28 -2.3268224624332859e+01 1.0849152796202816e+01 -1.5722447060249483e+01
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29 2.0505150253057547e+01 2.5547554803685497e+01 5.0442166654802838e+00
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...
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