92 lines
5.4 KiB
YAML
92 lines
5.4 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:17:59 2022
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epsilon: 2e-14
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skip_tests:
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prerequisites: ! |
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atom dpd
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fix nve
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pre_commands: ! ""
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post_commands: ! |
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fix 4 all rx kinetics.dpdrx none dense lammps_rk4 1
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set atom * d_rdx 1.00
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set atom * d_h2 0.0
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set atom * d_no2 0.0
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set atom * d_n2 0.0
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set atom * d_hcn 0.0
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set atom * d_no 0.0
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set atom * d_h2o 0.0
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set atom * d_co 0.0
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set atom * d_co2 0.0
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set atom * dpd/theta 2065.00
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timestep 0.001
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pair_style hybrid/overlay dpd/fdt/energy 16.00 234324 exp6/rx 16.00
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pair_coeff * * dpd/fdt/energy 0.0 0.05 10.0 16.00
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pair_coeff * * exp6/rx params.exp6 1fluid 1fluid exponent 1.0 1.0 16.00
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fix 1 all shardlow
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fix 2 all nve
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fix 3 all eos/table/rx linear table.eos 4001 KEYWORD thermo.dpdrx
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input_file: in.dpdrx-shardlow
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natoms: 29
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run_pos: ! |2
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1 -2.7045559764772636e-01 2.4912159908661540e+00 -1.6695851750890134e-01
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2 3.1004029572800829e-01 2.9612354631162883e+00 -8.5466363035055182e-01
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3 -7.0398551409567367e-01 1.2305509955796761e+00 -6.2777526927691529e-01
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4 -1.5818159336524433e+00 1.4837407818931854e+00 -1.2538710836034257e+00
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5 -9.0719763673143938e-01 9.2652103885754256e-01 3.9954210488744507e-01
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6 2.4831720509137747e-01 2.8313021474851946e-01 -1.2314233328432578e+00
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7 3.4143527679197477e-01 -2.2646550369995716e-02 -2.5292291416062129e+00
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8 1.1743552228749641e+00 -4.8863228576130058e-01 -6.3783432890943681e-01
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9 1.3800524229486879e+00 -2.5274721030864977e-01 2.8353985887494298e-01
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10 2.0510765219972789e+00 -1.4604063739897442e+00 -9.8323745066910395e-01
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11 1.7878031944038735e+00 -1.9921863272595286e+00 -1.8890602447323932e+00
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12 3.0063007040474412e+00 -4.9013350497870395e-01 -1.6231898104999232e+00
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13 4.0515402959329752e+00 -8.9202011603544384e-01 -1.6400005529743578e+00
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14 2.6066963345551839e+00 -4.1789253964855821e-01 -2.6634003608660097e+00
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15 2.9695287185765005e+00 5.5422613164855661e-01 -1.2342022021736101e+00
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16 2.6747029694779090e+00 -2.4124119054031508e+00 -2.3435746001955464e-02
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17 2.2153577785226939e+00 -2.0897985186816044e+00 1.1963150794967707e+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 8.1705745750215355e-03 1.6516406624177568e-02 4.7902269490513816e-03
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2 5.4501493264497653e-03 5.1791699524041859e-03 -1.4372931188098724e-03
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3 -8.2298293869533471e-03 -1.2926551603583568e-02 -4.0984178763235103e-03
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4 -3.7699042632974764e-03 -6.5722892095586034e-03 -1.1184640307556133e-03
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5 -1.1021961013432616e-02 -9.8906780949598733e-03 -2.8410737767347836e-03
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6 -3.9676663388061570e-02 4.6817061143308802e-02 3.7148492456495326e-02
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7 9.1034010711748495e-04 -1.0128523385947431e-02 -5.1568251957150528e-02
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8 7.9064711492041403e-03 -3.3507255912560130e-03 3.4557098774889522e-02
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9 1.5644176103896980e-03 3.7365546026078196e-03 1.5047408831488810e-02
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10 2.9201446724707314e-02 -2.9249578666046938e-02 -1.5018077196173917e-02
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11 -4.7835962161678980e-03 -3.7481384556453390e-03 -2.3464103658842415e-03
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12 2.2696453478564947e-03 -3.4774151000032500e-04 -3.0640766808544074e-03
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13 2.7531740679274967e-03 5.8171062119749019e-03 -7.9467451203004726e-04
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14 3.5246182394862522e-03 -5.7939995493321130e-03 -3.9478430939281980e-03
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15 -1.8547943547235332e-03 -5.8554729996935298e-03 6.2938485237843487e-03
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16 1.8681499891767241e-02 -1.3262466107722061e-02 -4.5638651214503466e-02
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17 -1.2896270000483427e-02 9.7527665388161214e-03 3.7296535433762990e-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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