79 lines
4.8 KiB
YAML
79 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: 1e-11
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skip_tests:
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prerequisites: ! |
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atom full
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fix spring/chunk
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pre_commands: ! ""
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post_commands: ! |
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compute mol all chunk/atom molecule
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compute com all com/chunk mol
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fix move all nve
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fix test solute spring/chunk 10.0 mol com
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input_file: in.fourmol
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natoms: 29
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global_scalar: 0.0015064306233739035
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run_pos: ! |2
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1 -2.7039466507239462e-01 2.4911394617880092e+00 -1.6690737231056296e-01
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2 3.1010122768328879e-01 2.9611589338277575e+00 -8.5461248366340781e-01
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3 -7.0392460911452404e-01 1.2304744899143512e+00 -6.2772412657984222e-01
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4 -1.5817550043018951e+00 1.4836642574190744e+00 -1.2538199315725116e+00
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5 -9.0713670028527926e-01 9.2644450405390477e-01 3.9959325076039032e-01
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6 2.4836774058316266e-01 2.8306202887482079e-01 -1.2313790211702345e+00
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7 3.4149618856823633e-01 -2.2723103032076725e-02 -2.5291782002728289e+00
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8 1.1743069518257749e+00 -4.8858533080502903e-01 -6.3786027586713800e-01
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9 1.3799953447164823e+00 -2.5269321030545128e-01 2.8350792470878511e-01
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10 2.0510195983770423e+00 -1.4603526091581769e+00 -9.8326956153692791e-01
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11 1.7877461018297200e+00 -1.9921323697343518e+00 -1.8890923030745981e+00
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12 3.0062436175009810e+00 -4.9007955039546353e-01 -1.6232218687538209e+00
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13 4.0514832085934431e+00 -8.9196616161398612e-01 -1.6400326104660659e+00
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14 2.6066392471730087e+00 -4.1783858526565049e-01 -2.6634324182974152e+00
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15 2.9694716311437053e+00 5.5428008601350487e-01 -1.2342342595622477e+00
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16 2.6746458832799949e+00 -2.4123579520309462e+00 -2.3467804719930124e-02
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17 2.2153006912112221e+00 -2.0897445643946391e+00 1.1962830221078402e+00
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18 2.1368790264089581e+00 3.0159754143740933e+00 -3.5181977155490975e+00
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19 1.5354925695842756e+00 2.6256539085382049e+00 -4.2356616598027150e+00
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20 2.7726661565415887e+00 3.6925157179587416e+00 -3.9333471277222354e+00
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21 4.9042004233221554e+00 -4.0750508982058031e+00 -3.6211861688914588e+00
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22 4.3584231714404913e+00 -4.2124280236247813e+00 -4.4614391175232928e+00
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23 5.7441259009277346e+00 -3.5820118748237770e+00 -3.8767908274855909e+00
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24 2.0687885826955674e+00 3.1515550738671596e+00 3.1548778739329562e+00
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25 1.3043993576001649e+00 3.2667329537232512e+00 2.5110244241852970e+00
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26 2.5807879647318708e+00 4.0119806436999808e+00 3.2210449513704411e+00
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27 -1.9608878136387959e+00 -4.3563688177752127e+00 2.1096520197822728e+00
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28 -2.7471097690679747e+00 -4.0201096178908076e+00 1.5828279245795154e+00
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29 -1.3123535197516709e+00 -3.5962794285999458e+00 2.2744569551087350e+00
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run_vel: ! |2
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1 8.2391792369945933e-03 1.6438210431911154e-02 4.8466396546764535e-03
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2 5.5187515357448692e-03 5.1009727439991102e-03 -1.3808762794824425e-03
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3 -8.1613173851465357e-03 -1.3004672634959346e-02 -4.0419997879360741e-03
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4 -3.7013110268827817e-03 -6.6504700541051183e-03 -1.0620290427688151e-03
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5 -1.0953343579757559e-02 -9.9688939579476148e-03 -2.7846596077833229e-03
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6 -3.9627794721568313e-02 4.6754811634285347e-02 3.7192208638621563e-02
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7 9.7890622933070946e-04 -1.0206782168930003e-02 -5.1512311389882055e-02
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8 7.8618361417075872e-03 -3.3078882607816048e-03 3.4531446917267020e-02
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9 1.5032844351316340e-03 3.7927192074966782e-03 1.5010708889964666e-02
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10 2.9140729691997380e-02 -2.9194095046793215e-02 -1.5055379032590480e-02
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11 -4.8448308259422456e-03 -3.6920754803050761e-03 -2.3835363308950717e-03
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12 2.2084299651528635e-03 -2.9168788114909022e-04 -3.1012020517987618e-03
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13 2.6919570760867940e-03 5.8731594041239775e-03 -8.3179740851101734e-04
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14 3.4634010415991240e-03 -5.7379466155056524e-03 -3.9849657546930702e-03
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15 -1.9160117674839707e-03 -5.7994201845185190e-03 6.2567260808431150e-03
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16 1.8620286902083130e-02 -1.3206416893569875e-02 -4.5675777789058840e-02
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17 -1.2957486948358956e-02 9.8088191535149437e-03 3.7259412994009797e-02
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18 -8.9827950617384468e-04 -7.2910542260445986e-04 -1.7299645349958738e-03
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19 1.1476174779710083e-03 -2.3725104247018665e-03 7.0182026640168271e-03
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20 3.4953844133924503e-03 3.8274853118860971e-03 2.9506128446975953e-03
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21 -1.2679016851845878e-03 -7.6471662408769499e-05 5.4006461308053711e-04
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22 -6.8683995853632369e-03 -4.0606652263220243e-03 1.1503957004042528e-04
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23 6.2457166531648027e-03 -1.2029634957433778e-03 2.4162238784361132e-03
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24 1.7379490178209356e-04 -7.5832030593805120e-04 -2.2597269496325511e-05
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25 -7.5712376373799337e-06 -4.1974531497480138e-03 -9.9067862512451340e-04
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26 1.9031216426784775e-03 3.0174722303355750e-03 4.1519755012089715e-03
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27 7.2014620941965822e-04 -1.0601592030480235e-03 2.1924430684776849e-05
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28 -5.9903471097165883e-03 1.3831641870693575e-03 -2.0329383278098810e-03
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29 9.0521129402145969e-04 3.0977363443755040e-03 3.5354109686445011e-03
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...
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