78 lines
5.0 KiB
YAML
78 lines
5.0 KiB
YAML
---
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lammps_version: 22 Dec 2022
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date_generated: Sun Jan 1 11:58:39 2023
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epsilon: 5e-13
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skip_tests:
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prerequisites: ! |
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atom full
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fix nvt
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pre_commands: ! ""
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post_commands: ! |
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fix test solute nvt temp 50.0 ${t_target} 1.0 drag 0.2
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input_file: in.fourmol
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natoms: 29
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global_scalar: 111.2046698225231
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global_vector: ! |-
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12 2.4056140953820746 6.977654827095916 32.45111419115623 1.4269870497777009 3.212180974397901 26.482999276782667 22.946171750196946 1.3866042422692344 6.448707154313073 9.71167964521972 1.0252105295622382 69.6862965009619
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run_pos: ! |2
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1 -2.7516664420145653e-01 2.4820178757950564e+00 -1.6945846319062605e-01
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2 3.0600065206942084e-01 2.9563855744063976e+00 -8.5575578322743084e-01
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3 -6.9916756266814006e-01 1.2371619078434786e+00 -6.2512740870084160e-01
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4 -1.5794843286889135e+00 1.4876437075263258e+00 -1.2513040750668487e+00
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5 -9.0108865121625659e-01 9.3111744289233900e-01 4.0091997818234898e-01
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6 2.7084618069633787e-01 2.5565429449274107e-01 -1.2569621664563595e+00
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7 3.4085473310110082e-01 -1.6055469785107700e-02 -2.4970757531553884e+00
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8 1.1693736615312733e+00 -4.8624779382434768e-01 -6.5697889630011208e-01
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9 1.3788606949032338e+00 -2.5323448425718653e-01 2.7602396415255737e-01
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10 2.0349608960149834e+00 -1.4445805185030933e+00 -9.7530458574370538e-01
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11 1.7903936621470935e+00 -1.9896353560064453e+00 -1.8865564948229827e+00
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12 3.0046574761420666e+00 -4.8967541500234696e-01 -1.6210236683815595e+00
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13 4.0481477604708367e+00 -8.9666841813899612e-01 -1.6392237625545751e+00
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14 2.6049958715334385e+00 -4.1291593287758094e-01 -2.6594431078248837e+00
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15 2.9725728029885099e+00 5.5877214524805408e-01 -1.2389718141365496e+00
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16 2.6634831152382556e+00 -2.4042317441750551e+00 4.0132220644834909e-03
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17 2.2229771584205635e+00 -2.0959040608929658e+00 1.1732866648900857e+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 2.4531845817215804e-03 5.1792648107482301e-03 1.5905695770156349e-03
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2 1.1262869275352545e-03 6.0065469577795202e-04 -1.2874207150595925e-03
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3 -2.3382855651785366e-03 -4.5544642076665925e-03 -1.2543942437315695e-03
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4 -1.0002706905869862e-03 -1.8281723571298128e-03 5.8847848393281843e-04
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5 -3.2688609070381674e-03 -3.3607448267228908e-03 -9.2600808796257589e-04
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6 -1.2681861923835001e-02 1.4622526097028387e-02 1.0920303261852473e-02
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7 3.3518909856052249e-04 -2.9861649832239874e-03 -1.5714869939861827e-02
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8 2.4251937476121371e-03 -8.6911234132103330e-04 1.1043106367610056e-02
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9 2.0125907110554397e-04 1.8106890324755176e-03 4.5432116769495608e-03
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10 9.2778730125699840e-03 -9.5103786378010272e-03 -4.7758736518367486e-03
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11 -1.4571730499787594e-03 -8.5730779823815328e-04 -8.8498369329332476e-05
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12 4.7856868971058760e-04 4.4214175219239021e-05 -6.8368868976815742e-04
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13 -5.1216577130638878e-05 1.0601734978638619e-03 -7.5753989648286610e-05
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14 1.1616076367460199e-03 -9.3396552542424722e-04 -3.7382697000911671e-04
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15 4.0690308458704534e-04 -1.1556827177284571e-03 1.2936176125792574e-03
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16 5.8336381532683836e-03 -4.0097754541532525e-03 -1.4516503207915265e-02
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17 -4.1549928870718228e-03 2.9512869137600425e-03 1.1417046069050403e-02
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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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