forked from lijiext/lammps
100 lines
5.6 KiB
YAML
100 lines
5.6 KiB
YAML
---
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lammps_version: 21 Jul 2020
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date_generated: Thu Jul 30 11:43:01 202
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epsilon: 5e-14
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prerequisites: ! |
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atom full
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pair lennard/mdf
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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: lennard/mdf 6.5 8.0
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pair_coeff: ! |
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1 1 4768.37158203125 19.53125
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1 2 33.0002002739906 1.148916015625
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1 3 22973.5604278016 42.87055906125
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1 4 16088.5533432005 33.3863396081125
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1 5 16088.5533432005 33.3863396081125
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2 2 0.02 0.02
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2 3 294.233100455466 3.43064484
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2 4 4.8828125e-06 0.0003125
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2 5 190.825740216415 2.57106933958137
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3 3 92233.7203685478 85.89934592
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3 4 66122.1953250058 67.6836765582081
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3 5 66122.1953250058 67.6836765582081
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4 4 47259.767027313 53.25022086
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4 5 47259.767027313 53.25022086
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5 5 47259.767027313 53.25022086
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extract: ! |
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a 2
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natoms: 29
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init_vdwl: 749.238128769917
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init_coul: 0
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init_stress: ! |2-
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2.1793844857971999e+03 2.1988910807167222e+03 4.6653956464347129e+03 -7.5956623392527081e+02 2.4752218664716132e+01 6.6652254832700407e+02
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init_forces: ! |2
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1 -2.3333456445729308e+01 2.6994541715130174e+02 3.3272836403600138e+02
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2 1.5828554631286457e+02 1.3025008843150334e+02 -1.8629682358090739e+02
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3 -1.3528903744071818e+02 -3.8704313350789715e+02 -1.4568978426110166e+02
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4 -7.8711102183152653e+00 2.1350433612475337e+00 -5.5954483189689057e+00
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5 -2.5176757267276115e+00 -4.0521510680612840e+00 1.2152704057983788e+01
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6 -8.3190657145323701e+02 9.6394157585967673e+02 1.1509101058588756e+03
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7 5.8203391152120780e+01 -3.3609018510471799e+02 -1.7179623897115050e+03
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8 1.4451392646293473e+02 -1.0927476052490431e+02 3.9990594285329564e+02
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9 7.9156945404948118e+01 8.5273009664329706e+01 3.5032175683823232e+02
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10 5.3118875274635047e+02 -6.1040990309251686e+02 -1.8355872279721592e+02
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11 -2.3530151263226644e+00 -5.9077525030323867e+00 -9.6590611210259372e+00
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12 1.7527040556419166e+01 1.0633031637151417e+01 -7.9253531066396325e+00
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13 8.0986456357509482e+00 -3.2098047359651849e+00 -1.4896595191878603e-01
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14 -3.3852718245345126e+00 6.8637005694452435e-01 -8.7507089611400559e+00
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15 -2.0454759617429094e-01 8.4846189340026168e+00 3.0131599324912615e+00
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16 4.6326331422454814e+02 -3.3087729037420274e+02 -1.1893030196750653e+03
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17 -4.5334322511776759e+02 3.1554322933650400e+02 1.2058421140909506e+03
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18 -1.8856205920908232e-02 -3.3657380846641591e-02 3.1345559228195895e-02
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19 3.2119183384465589e-04 -2.4442950403900178e-04 1.7531402321548882e-03
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20 -9.9797590977484174e-04 -1.0244014514626872e-03 3.9741350958193128e-04
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21 -7.1566239135890754e+01 -8.1615637646874490e+01 2.2589575706544480e+02
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22 -1.0808841110845918e+02 -2.6193795811011739e+01 -1.6957912582510812e+02
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23 1.7964463249215564e+02 1.0782103141601063e+02 -5.6305809828670455e+01
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24 3.6591395075232896e+01 -2.1181605371471514e+02 1.1218279667490484e+02
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25 -1.4851496073494792e+02 2.3907129094414373e+01 -1.2485640713592730e+02
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26 1.1191134635354324e+02 1.8789782100385878e+02 1.2650134235513654e+01
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27 5.1810629413951034e+01 -2.2705426061698427e+02 9.0848881987846823e+01
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28 -1.8041314536249808e+02 7.7534100857114538e+01 -1.2206963127965679e+02
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29 1.2861063445049953e+02 1.4952718810862598e+02 3.1216037810340779e+01
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run_vdwl: 146.142938771306
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run_coul: 0
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run_stress: ! |2-
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6.2607827422370826e+02 6.7185771646959927e+02 4.8484269825432062e+02 -3.1994971119380659e+02 -2.8453599030981216e+01 1.2292331223237372e+02
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run_forces: ! |2
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1 1.2964000396689146e+01 8.0892267678816864e+01 6.0323237031964297e+01
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2 1.8550219067108042e+01 1.4016234288534708e+01 -2.2757514465613156e+01
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3 -2.4823731194481803e+02 1.0508770689878342e+02 8.6172340602494984e+01
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4 -8.6006937785047128e+00 3.1744103796518282e+00 -6.2092116768831902e+00
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5 -1.7308376426194816e+00 -2.5575752575563615e+00 1.0273464022561958e+01
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6 1.1683409017502134e+02 -9.8726850559552091e+01 -1.4208744781635963e+02
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7 3.8041358692158358e+00 -1.0705007215066624e+01 -4.2399446322832375e+01
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8 -1.9935799766053112e+01 1.9886787977710259e+01 5.5348128888062327e+01
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9 1.1205806049421172e+01 1.3198926774269228e+01 4.9879830296866828e+01
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10 6.4812479379225579e+01 -7.6374990958105826e+01 -7.5660080738756506e+01
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11 -6.2988692484756150e+00 -8.0952467316475403e+00 -1.6391401801081937e+01
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12 1.4369329449673979e+01 1.2193215509952948e+01 -8.2527090649331516e+00
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13 7.3377104327473912e+00 -2.7954976458396401e+00 -1.0299311972585752e-01
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14 -2.7952420267096518e+00 4.3889411992317034e-01 -7.1100894724883545e+00
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15 -3.9779622065865505e-01 8.1106030137207288e+00 3.0711098878236167e+00
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16 5.2787474086118777e+01 -6.7733534176990759e+01 1.5088298239601448e+01
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17 -1.4633177660642183e+01 1.0014392510695107e+01 4.0799972741104774e+01
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18 -1.8058839496734813e-02 -3.1846480759107010e-02 2.9996583084227670e-02
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19 2.5788523138616643e-04 -2.4689081230698301e-04 1.6839267797863844e-03
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20 -8.8284959462040197e-04 -9.1548924391997993e-04 3.8796476197999974e-04
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21 -9.9361952309492949e+00 -1.2017775020353746e+01 3.8871115643964693e+01
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22 -1.8317763935337126e+01 -4.4399886451888442e+00 -2.9440610409402939e+01
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23 2.8242484527873138e+01 1.6470730701095345e+01 -9.4179941582837472e+00
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24 1.2413262420490618e+01 -3.6423612222048455e+01 2.3794298924499856e+01
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25 -3.0031415092604043e+01 5.3796434394870465e+00 -2.5778439006629586e+01
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26 1.7604732980064579e+01 3.1032191967689151e+01 1.9586447754505298e+00
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27 3.4727551332751974e+00 -3.8994887375138603e+01 1.1702853254878343e+01
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28 -2.5472489346144421e+01 1.1754711219486996e+01 -1.7174787246988220e+01
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29 2.2007795730451438e+01 2.7247258188486931e+01 5.4673625160789685e+00
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...
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