93 lines
5.3 KiB
YAML
93 lines
5.3 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:08:44 2021
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epsilon: 7.5e-14
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skip_tests: gpu
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prerequisites: ! |
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atom full
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pair coul/long
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kspace ewald
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pre_commands: ! ""
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post_commands: ! |
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pair_modify mix arithmetic
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pair_modify table 16
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kspace_style ewald 1.0e-6
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kspace_modify gewald 0.3
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kspace_modify compute no
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input_file: in.fourmol
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pair_style: coul/long 8.0
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pair_coeff: ! |
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* *
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extract: ! |
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cut_coul 0
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natoms: 29
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init_vdwl: 0
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init_coul: 225.821851347828
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init_stress: ! |-
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-2.2776088097081114e+01 -4.2843500270844103e+01 -3.8745980554200742e+01 4.4975228729089247e+00 -6.5239915452582231e+00 9.6798563049241917e+00
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init_forces: ! |2
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1 2.7149260066187284e+00 -3.8743098495482436e-01 3.1143939845389046e-01
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2 -2.4234390177552789e-01 -2.8893823674956982e+00 -1.3219282964011827e+00
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3 1.3693840824551225e-02 -8.3863392535088482e-02 1.5048490706573110e-02
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4 -8.1190494033009791e-02 1.7944467657248005e-02 -2.4141693695142083e-01
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5 -5.4055673061630127e-01 6.6377109682458368e-01 -6.9685968804334364e-02
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6 1.4992669563869350e+00 -3.8833721271985602e+00 -2.5663684615355282e+00
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7 -8.3231697067272167e-02 8.9143490453180396e-01 3.8205215324665343e+00
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8 -1.5686360869335065e+00 4.5352748899395552e+00 2.3684628309020885e+00
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9 1.6257213167676774e+00 -5.8113209985268144e+00 1.4164824761717223e+00
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10 -2.4288129070368833e-01 3.5327679464069028e-01 -2.3534713659599768e-01
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11 -9.0103430200133261e-01 1.0275252801662527e+00 -5.6390323641981721e-01
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12 2.8608403238617846e+00 -4.8238712309514020e-01 1.4290730669400116e+00
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13 -7.3696518128351790e-02 -7.8947554004262527e-03 -1.7781287565396042e-01
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14 -1.0545125584953361e+00 3.5661719121973939e-01 -9.6049034532625810e-02
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15 3.5432262438982914e-01 -2.0015628280493952e-01 -1.0109482898775997e+00
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16 -7.3545606966975152e-01 -5.1158163935630285e-01 1.9199779436107780e+00
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17 -2.4213426669912250e+00 6.1695908672622437e+00 -6.6398847119600406e+00
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18 3.7308834534363217e-01 4.7998545466875546e+00 -7.8831661553139405e+00
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19 1.9899046957759854e+00 -7.2113980321840221e-01 5.5206211267818270e+00
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20 -2.9126081441908114e+00 -3.9866879938580992e+00 4.1251132156507575e+00
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21 1.9010208720148369e+00 4.3701001816603382e+00 -8.9045487434726223e+00
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22 1.8130506201696550e+00 -5.6895435858608390e-01 5.9170433612084032e+00
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23 -4.1219242817075692e+00 -3.3952406319854247e+00 3.4829764727518779e+00
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24 -1.5674607969271872e+00 9.1625731396148904e+00 -5.0183481317133820e+00
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25 3.0521074515380207e+00 -2.9340332700349823e+00 3.4109665361674937e+00
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26 -2.0376432600133323e+00 -6.4756517309556108e+00 1.0099932408615777e+00
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27 -2.0210549474475217e+00 1.0033083201709809e+01 -3.6787310703084639e+00
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28 4.3293131083893304e+00 -4.2323366966791456e+00 3.5451222799829045e+00
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29 -1.9216824153792407e+00 -5.8096124052291662e+00 1.1529707688447896e-01
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run_vdwl: 0
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run_coul: 225.772087269724
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run_stress: ! |-
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-2.2878994271888388e+01 -4.2864533290609835e+01 -3.8706386047553700e+01 4.4580897260806838e+00 -6.6095207311155475e+00 9.6124915253697747e+00
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run_forces: ! |2
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1 2.7152055868674823e+00 -3.8535792319502099e-01 3.1353781079098386e-01
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2 -2.4897598131978885e-01 -2.8919714823383722e+00 -1.3238603900523260e+00
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3 1.3593141246817909e-02 -8.4182943048315126e-02 1.4907289884468631e-02
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4 -8.0235563162550774e-02 1.7933525919587689e-02 -2.4193215584754454e-01
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5 -5.3961335061119153e-01 6.6392593487949181e-01 -7.0018072828985534e-02
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6 1.4953404698804982e+00 -3.8784815567166753e+00 -2.5571810810348352e+00
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7 -8.0770017768648339e-02 8.8768899444553118e-01 3.8075246247302146e+00
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8 -1.5603805537939754e+00 4.5308700100818067e+00 2.3676266934552581e+00
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9 1.6239567472392482e+00 -5.8163363022192733e+00 1.4245498439069466e+00
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10 -2.4316694088219371e-01 3.5280717285053842e-01 -2.3605514058372806e-01
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11 -9.0077253615050978e-01 1.0278089198707780e+00 -5.6223529822072205e-01
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12 2.8604614444769632e+00 -4.8095017104066118e-01 1.4303881587890019e+00
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13 -7.4617353501218439e-02 -9.0353918252165620e-03 -1.7768173185013028e-01
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14 -1.0548494073394574e+00 3.5774863641039711e-01 -9.5057915823286113e-02
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15 3.5598746934965936e-01 -2.0224024102144539e-01 -1.0135796404876678e+00
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16 -7.3568797801783725e-01 -5.1206905117328005e-01 1.9209438829516599e+00
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17 -2.4234384491530956e+00 6.1787774621005918e+00 -6.6468976464886316e+00
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18 3.2276359457509635e-01 4.7486602908469004e+00 -7.8460007809125312e+00
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19 2.0276068771467335e+00 -6.9074472165764544e-01 5.5364925353129468e+00
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20 -2.8990805891589191e+00 -3.9654557830754129e+00 4.0720891953701459e+00
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21 1.9107859127621578e+00 4.3524496687183412e+00 -8.9066039172216946e+00
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22 1.8377605206087311e+00 -5.5000907834657364e-01 5.9251847581875516e+00
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23 -4.1559027879031767e+00 -3.3976991549491418e+00 3.4762199195542709e+00
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24 -1.5922270909776661e+00 9.1889861977552467e+00 -5.0412680266701351e+00
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25 3.0927901648115603e+00 -2.9316150970878323e+00 3.4477454021895992e+00
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26 -2.0518136943378162e+00 -6.5022559958279951e+00 9.9964822285187349e-01
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27 -2.0380214426769445e+00 1.0050296935507305e+01 -3.6676075289183494e+00
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28 4.3477782161891660e+00 -4.2390813450336458e+00 3.5462680771906347e+00
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29 -1.9244764083991259e+00 -5.8204675108300137e+00 1.0285291177501629e-01
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...
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