76 lines
4.7 KiB
YAML
76 lines
4.7 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 full
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fix nve/limit
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pre_commands: ! ""
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post_commands: ! |
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fix test solute nve/limit 0.01
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input_file: in.fourmol
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natoms: 29
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global_scalar: 28
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run_pos: ! |2
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1 -2.7045476575499366e-01 2.4912156638184872e+00 -1.6695941488254973e-01
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2 3.1004030422415141e-01 2.9612354905349978e+00 -8.5466361481353093e-01
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3 -7.0393594490108291e-01 1.2305008035255922e+00 -6.2781378812906086e-01
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4 -1.5818172998763622e+00 1.4837434420964457e+00 -1.2538679649106050e+00
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5 -9.0719528441302533e-01 9.2651829277376818e-01 3.9954165679702447e-01
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6 2.6056670101218099e-01 2.6826291314228440e-01 -1.2454131423495634e+00
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7 3.4131519586188186e-01 -2.1332927950157451e-02 -2.5226710871848397e+00
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8 1.1745681001086989e+00 -4.8880555510768764e-01 -6.3767047336122595e-01
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9 1.3800388768125751e+00 -2.5273044808068107e-01 2.8354022342291846e-01
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10 2.0507159009620417e+00 -1.4600439328150543e+00 -9.8304531314454346e-01
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11 1.7878036263333670e+00 -1.9921873120582470e+00 -1.8890597602487673e+00
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12 3.0063008847742978e+00 -4.9013357181531525e-01 -1.6231896519255256e+00
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13 4.0515402963264480e+00 -8.9202011521631330e-01 -1.6400005533730235e+00
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14 2.6066963318242546e+00 -4.1789254044594215e-01 -2.6634003594740165e+00
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15 2.9695287180539580e+00 5.5422613133929632e-01 -1.2342022026084725e+00
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16 2.6727695955669715e+00 -2.4110327589195606e+00 -1.8648828555045269e-02
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17 2.2153515531266841e+00 -2.0897945109627245e+00 1.1963278183531210e+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 8.1732003057504079e-03 1.6514828420489739e-02 4.7872115825042883e-03
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2 5.4501984055902123e-03 5.1793290501538410e-03 -1.4372006388551266e-03
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3 -8.0610739455692897e-03 -1.3095521561394883e-02 -4.2266823695085338e-03
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4 -3.7739182466966373e-03 -6.5640956178167334e-03 -1.1086873700633948e-03
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5 -1.1014317623957232e-02 -9.8992879261119680e-03 -2.8426784786513121e-03
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6 -2.2746202359584897e-02 2.6501461285527265e-02 1.9500841724102939e-02
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7 7.1795466366918702e-04 -7.6899595133329566e-03 -3.9247280973135144e-02
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8 8.5447554616147666e-03 -3.8712033854644235e-03 3.5042706956272054e-02
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9 1.5218732877891330e-03 3.7909074575394179e-03 1.5051828340156633e-02
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10 2.6568059693981932e-02 -2.6610736060597023e-02 -1.3638435775786533e-02
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11 -4.7814685417362354e-03 -3.7519869862352338e-03 -2.3422093312329933e-03
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12 2.2701033959982393e-03 -3.4790952380024274e-04 -3.0630012321413696e-03
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13 2.7530737198003755e-03 5.8168334149720615e-03 -7.9452451180342528e-04
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14 3.5246400957674364e-03 -5.7940527015023641e-03 -3.9478518870560775e-03
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15 -1.8545510957970737e-03 -5.8553785322346206e-03 6.2936138897817682e-03
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16 1.4662001099180023e-02 -1.0397429516967715e-02 -3.5734005977602519e-02
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17 -1.2697780981636615e-02 9.5993773334601771e-03 3.6696298354905482e-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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