81 lines
4.9 KiB
YAML
81 lines
4.9 KiB
YAML
---
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lammps_version: 7 Feb 2024
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tags:
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date_generated: Thu Apr 4 21:27:15 2024
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epsilon: 7.5e-13
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skip_tests:
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prerequisites: ! |
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atom full
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fix rigid
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pre_commands: ! ""
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post_commands: ! |
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variable t_target delete
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fix test solute rigid single
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fix_modify test virial yes
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input_file: in.fourmol
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natoms: 29
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run_stress: ! |-
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-1.3754817466835991e+03 -1.4228425246166084e+03 -3.6087196201914162e+03 8.7407043149699155e+02 2.1665316519769920e+02 -6.0480791462032153e+02
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global_scalar: 4.531423038570312
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run_pos: ! |2
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1 -2.7899546859693225e-01 2.4731857340428771e+00 -1.7290667720876018e-01
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2 3.0296221616793617e-01 2.9517129917211538e+00 -8.5798904365354822e-01
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3 -6.9368802362166271e-01 1.2445115422149740e+00 -6.2281111185285387e-01
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4 -1.5764879646739496e+00 1.4919714416722003e+00 -1.2492069413381550e+00
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5 -8.9434512967954460e-01 9.3651699743538508e-01 4.0191726569957453e-01
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6 2.9454439635065910e-01 2.2724545796943096e-01 -1.2845195052894227e+00
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7 3.4049112905311785e-01 -9.4655677385578896e-03 -2.4634480019885232e+00
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8 1.1644354555589664e+00 -4.8367776651302741e-01 -6.7663643931660822e-01
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9 1.3781717822376678e+00 -2.5332509534947639e-01 2.6864954447021405e-01
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10 2.0186368605645768e+00 -1.4285861423742912e+00 -9.6712491246325705e-01
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11 1.7929137227200933e+00 -1.9875455388074468e+00 -1.8836565351900401e+00
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12 3.0032775230343129e+00 -4.8983022415935129e-01 -1.6190248016126136e+00
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13 4.0448964161972292e+00 -9.0213155125606781e-01 -1.6385398398262672e+00
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14 2.6035151245155359e+00 -4.0874995488537874e-01 -2.6555999073602123e+00
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15 2.9761196776308694e+00 5.6287237451798344e-01 -1.2442626194416739e+00
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16 2.6517373020764223e+00 -2.3957035509096416e+00 3.3389262134313369e-02
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17 2.2311114923824853e+00 -2.1018393229879830e+00 1.1496088522768906e+00
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18 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00
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19 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00
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20 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00
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21 4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00
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22 4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00
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23 5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00
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24 2.0684115301174013e+00 3.1518221747664397e+00 3.1554242678474576e+00
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25 1.2998381073113014e+00 3.2755513587518097e+00 2.5092990173114837e+00
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26 2.5807438597688113e+00 4.0120175892854135e+00 3.2133398379059099e+00
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27 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00
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28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00
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29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
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run_vel: ! |2
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1 4.7093296226165726e-04 2.6351124312057366e-04 -4.4905063547614750e-04
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2 4.9594635271877263e-04 9.4561409237139244e-05 -5.4581325723053519e-04
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3 3.3306088119083079e-04 2.3224949911015511e-04 -2.3659435306900900e-04
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4 3.3692332940286722e-04 2.1926824120529738e-04 -2.4716611858556574e-04
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5 3.3642541894624012e-04 4.1797578053943767e-04 -1.8011323945929113e-04
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6 2.0926870695908297e-04 2.6449376032441903e-05 -1.0508922741401427e-04
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7 1.4629046128362941e-04 -1.6873362379723111e-04 -6.8353900724071745e-05
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8 1.5844098346817935e-04 3.7728756087619165e-05 -1.9162577392849147e-05
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9 2.1299357198252962e-04 1.6917133003966793e-04 -6.3528006071199972e-05
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10 5.4261569071245965e-05 -9.4655546204698774e-05 1.0511372702289789e-04
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11 -3.2194218121522970e-05 -2.2025090185602350e-04 2.0300208519292848e-04
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12 1.2640585449263589e-04 -2.9851081600946756e-04 -7.9476186245575178e-05
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13 8.4523551795102697e-05 -4.0583140303608210e-04 -4.7550925831930561e-05
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14 9.9954071734164248e-05 -4.2610809338913878e-04 -7.9255453072661758e-05
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15 2.4417483202630007e-04 -2.3521005781669015e-04 -2.4875292755151984e-04
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16 -9.0959360838839976e-06 3.7773746063194848e-06 2.4035204669042588e-04
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17 5.7507084250806896e-05 2.2629200960629374e-04 2.0686926033794661e-04
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18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
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19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
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20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03
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21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04
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22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03
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23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03
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24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04
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25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03
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26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03
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27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
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28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
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29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
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...
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