75 lines
4.7 KiB
YAML
75 lines
4.7 KiB
YAML
---
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lammps_version: 24 Mar 2022
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date_generated: Sun Apr 3 03:06:24 2022
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epsilon: 2e-14
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skip_tests:
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prerequisites: ! |
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atom full
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fix move
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pre_commands: ! ""
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post_commands: ! |
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fix test solute move linear 1.0 1.0 1.0
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input_file: in.fourmol
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natoms: 29
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run_pos: ! |2
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1 1.7200631633077317e+00 4.4726588069312836e+00 1.8279913975585156e+00
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2 2.3019708395540222e+00 4.9515239068888608e+00 1.1431026442709245e+00
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3 1.3056462211944140e+00 3.2440473127136711e+00 1.3776619853110796e+00
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4 4.2283858353148673e-01 3.4915333140468068e+00 7.5128731549594785e-01
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5 1.1049823864064074e+00 2.9356812874307137e+00 2.4022773187148436e+00
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6 2.2941260793770599e+00 2.2271928265665291e+00 7.1569059321421302e-01
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7 2.3401987106287963e+00 1.9908722649924213e+00 -4.6331132243045614e-01
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8 3.1641187171852803e+00 1.5162469404461476e+00 1.3234017623263132e+00
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9 3.3777459838125838e+00 1.7463366133047700e+00 2.2687764473032632e+00
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10 4.0185283555536984e+00 5.7160331534826425e-01 1.0326647272886698e+00
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11 3.7929780509347664e+00 1.2895245923125742e-02 1.1593733568143261e-01
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12 5.0030247876861225e+00 1.5107668003242725e+00 3.8113414684627522e-01
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13 6.0447273787895934e+00 1.0986800145255375e+00 3.6155527316791636e-01
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14 4.6033152817257079e+00 1.5921023849403642e+00 -6.5544135388230629e-01
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15 4.9756315249791303e+00 2.5633426972296931e+00 7.5623492454009922e-01
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16 4.6517554244980310e+00 -3.9571104249784383e-01 2.0329083359991782e+00
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17 4.2309964792710639e+00 -1.0229189433193842e-01 3.1491948328949437e+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 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
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2 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
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3 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
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4 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
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5 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
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6 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
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7 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
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8 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
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9 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
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10 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
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11 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
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12 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
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13 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
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14 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
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15 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
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16 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
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17 1.0000000000000000e+00 1.0000000000000000e+00 1.0000000000000000e+00
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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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