77 lines
4.8 KiB
YAML
77 lines
4.8 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:18:01 2022
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epsilon: 5e-14
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skip_tests:
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prerequisites: ! |
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atom full
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fix temp/csvr
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pre_commands: ! ""
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post_commands: ! |
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fix all solute nve
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fix test solute temp/csvr 50.0 ${t_target} 1.0 82573
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input_file: in.fourmol
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natoms: 29
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global_scalar: 138.6918179647654
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run_pos: ! |2
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1 -2.7280762260987462e-01 2.4866672893615482e+00 -1.6817690082511103e-01
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2 3.0792532339926826e-01 2.9586317848907591e+00 -8.5537067987838578e-01
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3 -7.0155509000995808e-01 1.2337201042383152e+00 -6.2645947625508680e-01
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4 -1.5806259405926315e+00 1.4857183624992281e+00 -1.2524138927067634e+00
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5 -9.0413749520933206e-01 9.2874389205720931e-01 4.0021691625350447e-01
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6 2.5940135491607696e-01 2.6955443838876736e-01 -1.2440989174242931e+00
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7 3.4115709633311569e-01 -1.9361196729511615e-02 -2.5133202867901732e+00
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8 1.1718886190395006e+00 -4.8742160677430901e-01 -6.4725283909309406e-01
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9 1.3794054639593258e+00 -2.5286053024356114e-01 2.7978731678256097e-01
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10 2.0431332821795114e+00 -1.4526503498146288e+00 -9.7932641944253374e-01
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11 1.7890934771379468e+00 -1.9908605501813910e+00 -1.8876922594986423e+00
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12 3.0054411287235951e+00 -4.8987634219780540e-01 -1.6220627513203476e+00
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13 4.0496794476606635e+00 -8.9447232940528654e-01 -1.6395816350351760e+00
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14 2.6058661355197810e+00 -4.1525413418121015e-01 -2.6612700962724607e+00
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15 2.9712318526989474e+00 5.5661112285831071e-01 -1.2366977651516922e+00
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16 2.6691735451973395e+00 -2.4083535475815920e+00 -9.9660994024412010e-03
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17 2.2190855332677919e+00 -2.0928268444165918e+00 1.1849187762465219e+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 4.6937564710920216e-03 9.6555961564013786e-03 2.8708039254905868e-03
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2 2.7267170444366215e-03 2.2058192686523342e-03 -1.5353913821082024e-03
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3 -4.6306766915023912e-03 -7.9351414155915401e-03 -2.3497227140117389e-03
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4 -2.0674867361574699e-03 -3.6722365151599804e-03 1.1155363952114950e-04
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5 -6.3227892412089162e-03 -6.0246930339812113e-03 -1.6991048796308561e-03
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6 -2.3313325205229000e-02 2.7197550589909671e-02 2.0738710039103190e-02
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7 5.6010701530313550e-04 -5.7071338016654654e-03 -2.9476037762661333e-02
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8 4.5357117797050145e-03 -1.7956042409071231e-03 2.0337353845153724e-02
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9 6.9780844880996972e-04 2.7260623247486841e-03 8.7428367624614034e-03
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10 1.7158823348639104e-02 -1.7353191765645894e-02 -8.8565471428928583e-03
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11 -2.7754554284794915e-03 -1.9484853125617634e-03 -8.5708629159661183e-04
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12 1.1446489442763336e-03 -8.1052477490649677e-05 -1.5736644561053338e-03
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13 8.6708264237769317e-04 2.7906792431300069e-03 -3.2527835321512905e-04
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14 2.1170915886558816e-03 -2.6750828934791831e-03 -1.6081787775879079e-03
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15 -2.7969721465264785e-04 -2.8792217329085120e-03 3.1381108795769863e-03
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16 1.0810115663068720e-02 -7.5713924362591448e-03 -2.6575629458356204e-02
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17 -7.5547245737932018e-03 5.5628964952133871e-03 2.1384064341807719e-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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