77 lines
4.7 KiB
YAML
77 lines
4.7 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:17:58 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 heat
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pre_commands: ! ""
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post_commands: ! |
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fix move all nve
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fix test solute heat 1 1.0
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input_file: in.fourmol
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natoms: 29
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global_scalar: 1.0004790969624442
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run_pos: ! |2
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1 -2.7039206272739091e-01 2.4913335723666430e+00 -1.6693130167273956e-01
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2 3.1013122348985955e-01 2.9613751388101677e+00 -8.5458433717516069e-01
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3 -7.0407046530536455e-01 1.2305035631063204e+00 -6.2780993971524923e-01
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4 -1.5818653515172245e+00 1.4836722558052056e+00 -1.2539731099220819e+00
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5 -9.0729659290218656e-01 9.2648050250326452e-01 3.9952878672981496e-01
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6 2.4804753781442848e-01 2.8346961034358958e-01 -1.2311112618360358e+00
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7 3.4143399505176802e-01 -2.2736869207935453e-02 -2.5296136041918276e+00
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8 1.1744122456722497e+00 -4.8867344020507308e-01 -6.3760786971274219e-01
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9 1.3800838758990404e+00 -2.5278997401038722e-01 2.8365115477179964e-01
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10 2.0512673156166543e+00 -1.4605826259104389e+00 -9.8333304318885928e-01
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11 1.7877609794397626e+00 -1.9922437677571538e+00 -1.8891394482979471e+00
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12 3.0063341848006639e+00 -4.9015142842044840e-01 -1.6232369045344748e+00
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13 4.0516478244174330e+00 -8.9190250697811813e-01 -1.6400217144061131e+00
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14 2.6067088077300578e+00 -4.1802411558417674e-01 -2.6635148144403171e+00
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15 2.9694091873770669e+00 5.5411544249931133e-01 -1.2340870808875544e+00
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16 2.6748266077434444e+00 -2.4125169150586823e+00 -2.3726424201425803e-02
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17 2.2152755203467707e+00 -2.0897210274208402e+00 1.1966006679918186e+00
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18 2.1369701704215416e+00 3.0158507413997895e+00 -3.5179348337424394e+00
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19 1.5355837136093928e+00 2.6255292355414683e+00 -4.2353987779905546e+00
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20 2.7727573005682360e+00 3.6923910449620405e+00 -3.9330842459136872e+00
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21 4.9040128073047935e+00 -4.0752348172813910e+00 -3.6210314709701801e+00
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22 4.3582355554436729e+00 -4.2126119427280635e+00 -4.4612844196300880e+00
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23 5.7439382849297180e+00 -3.5821957939270974e+00 -3.8766361295925305e+00
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24 2.0689243582377257e+00 3.1513346907228827e+00 3.1550389754739294e+00
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25 1.3045351331428443e+00 3.2665125705826354e+00 2.5111855257298399e+00
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26 2.5809237402704706e+00 4.0117602605479190e+00 3.2212060529081925e+00
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27 -1.9611343130333823e+00 -4.3563411931334990e+00 2.1098293115552123e+00
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28 -2.7473562684515067e+00 -4.0200819932382315e+00 1.5830052163435726e+00
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29 -1.3126000191364291e+00 -3.5962518039481113e+00 2.2746342468739411e+00
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run_vel: ! |2
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1 8.2204608846539063e-03 1.6609471633394223e-02 4.8128871791763882e-03
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2 5.5163240898145061e-03 5.2749242611661376e-03 -1.3910506666667691e-03
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3 -8.2968732116620175e-03 -1.2964295167853662e-02 -4.1206310536427669e-03
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4 -3.8075264813344015e-03 -6.6260296630510744e-03 -1.1834405018499813e-03
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5 -1.1103832677307969e-02 -9.9325952920669390e-03 -2.8549252069661473e-03
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6 -3.9875428900868537e-02 4.7062440053367148e-02 3.7335213186391325e-02
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7 9.0741330040784577e-04 -1.0188152669802473e-02 -5.1829007032815316e-02
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8 7.9419910892669122e-03 -3.3766493400557498e-03 3.4733301026857920e-02
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9 1.5898395946189422e-03 3.7172994488528194e-03 1.5152458824495398e-02
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10 2.9353482911759612e-02 -2.9391229060219796e-02 -1.5100207371312614e-02
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11 -4.8178704017648438e-03 -3.7907264886197748e-03 -2.3997682360441179e-03
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12 2.2945908731373007e-03 -3.6071943605981463e-04 -3.0991093100832976e-03
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13 2.8239515248589375e-03 5.9007175306100756e-03 -8.0904600793515634e-04
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14 3.5388608678313884e-03 -5.8841838864859275e-03 -4.0237635208516930e-03
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15 -1.9334721535550891e-03 -5.9333328189870010e-03 6.3750701628706606e-03
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16 1.8769054658204248e-02 -1.3336664426271041e-02 -4.5837568812631971e-02
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17 -1.2953171556495174e-02 9.8061425326315173e-03 3.7494465334416853e-02
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18 -8.0065792982680743e-04 -8.6270466210164277e-04 -1.4483041097384619e-03
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19 1.2452390849353508e-03 -2.5061097043873352e-03 7.2998630959149793e-03
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20 3.5930060239749719e-03 3.6938860332742149e-03 3.2322732677889624e-03
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21 -1.4689220680373254e-03 -2.7352126917984051e-04 7.0581627972699358e-04
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22 -7.0694199262180263e-03 -4.2577148912323485e-03 2.8079117893057540e-04
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23 6.0446963095191156e-03 -1.4000131608108272e-03 2.5819754868763633e-03
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24 3.1926367011384085e-04 -9.9445665566967731e-04 1.4999995210148600e-04
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25 1.3789753264027612e-04 -4.4335894916714379e-03 -8.1808139380914991e-04
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26 2.0485904021562418e-03 2.7813358625549825e-03 4.3245727133461075e-03
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27 4.5604120739958114e-04 -1.0305522979156385e-03 2.1188058932601804e-04
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28 -6.2544520867527896e-03 1.4127711163464713e-03 -1.8429821878681776e-03
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29 6.4110631457159751e-04 3.1273432723974469e-03 3.7253671108839199e-03
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...
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