LAMMPS (3 Mar 2020) Created orthogonal box = (0 0 0) to (15 15 15) 1 by 1 by 1 MPI processor grid Read molecule dimer: 2 atoms with max type 2 0 bonds with max type 0 0 angles with max type 0 0 dihedrals with max type 0 0 impropers with max type 0 WARNING: Molecule attributes do not match system attributes (../molecule.cpp:1386) Created 2 atoms create_atoms CPU = 0.00138307 secs Setting atom values ... 1 settings made for vx 1 settings made for vy 1 settings made for vz Setting atom values ... 1 settings made for vx 1 settings made for vy 1 settings made for vz create bodies CPU = 3.00407e-05 secs 1 rigid bodies with 2 atoms 1 = max distance from body owner to body atom Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.42246 ghost atom cutoff = 1.42246 binsize = 0.711231, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : lj Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.34 | 11.34 | 11.34 Mbytes Step Temp PotEng KinEng TotEng Press c_mype c_myke v_JQx v_JQy v_JQz 0 0.98245042 0 0.49122521 0.49122521 0.14229958 0 0.49122521 0.28458045 -0.54744093 -0.50228676 1 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.1134692e-05 0.00035956779 0.00035813509 2 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.1187702e-05 0.00035948869 0.000357873 3 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.1241139e-05 0.00035940759 0.00035760839 4 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.1295003e-05 0.00035932451 0.00035734125 5 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.1349295e-05 0.00035923943 0.00035707159 6 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.1404012e-05 0.00035915237 0.00035679941 7 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.1459157e-05 0.00035906332 0.0003565247 8 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.1514727e-05 0.00035897229 0.00035624747 9 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.1570723e-05 0.00035887926 0.00035596771 10 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.1627145e-05 0.00035878424 0.00035568543 11 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.1683993e-05 0.00035868724 0.00035540064 12 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.1741266e-05 0.00035858825 0.00035511332 13 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.1798964e-05 0.00035848727 0.00035482348 14 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.1857088e-05 0.0003583843 0.00035453112 15 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.1915635e-05 0.00035827934 0.00035423624 16 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.1974608e-05 0.00035817239 0.00035393885 17 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.2034004e-05 0.00035806346 0.00035363894 18 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.2093825e-05 0.00035795254 0.00035333651 19 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.215407e-05 0.00035783962 0.00035303156 20 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.2214738e-05 0.00035772473 0.0003527241 21 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.2275829e-05 0.00035760784 0.00035241413 22 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.2337344e-05 0.00035748896 0.00035210164 23 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.2399282e-05 0.0003573681 0.00035178664 24 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.2461642e-05 0.00035724525 0.00035146913 25 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.2524425e-05 0.00035712041 0.0003511491 26 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.258763e-05 0.00035699359 0.00035082656 27 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.2651257e-05 0.00035686478 0.00035050152 28 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.2715305e-05 0.00035673398 0.00035017396 29 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.2779776e-05 0.00035660119 0.0003498439 30 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.2844667e-05 0.00035646642 0.00034951133 31 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.290998e-05 0.00035632966 0.00034917625 32 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.2975713e-05 0.00035619091 0.00034883867 33 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.3041867e-05 0.00035605018 0.00034849858 34 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.3108442e-05 0.00035590746 0.00034815599 35 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.3175436e-05 0.00035576276 0.00034781089 36 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.324285e-05 0.00035561607 0.00034746329 37 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.3310684e-05 0.00035546739 0.00034711319 38 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.3378937e-05 0.00035531673 0.00034676059 39 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.3447609e-05 0.00035516408 0.00034640549 40 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.35167e-05 0.00035500945 0.00034604789 41 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.3586209e-05 0.00035485284 0.00034568779 42 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.3656137e-05 0.00035469424 0.0003453252 43 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.3726483e-05 0.00035453366 0.00034496011 44 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.3797246e-05 0.00035437109 0.00034459252 45 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.3868427e-05 0.00035420654 0.00034422244 46 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.3940026e-05 0.00035404001 0.00034384987 47 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.4012041e-05 0.00035387149 0.0003434748 48 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.4084473e-05 0.00035370099 0.00034309724 49 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.4157321e-05 0.00035352851 0.00034271719 50 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.4230586e-05 0.00035335405 0.00034233466 51 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.4304266e-05 0.0003531776 0.00034194963 52 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.4378362e-05 0.00035299918 0.00034156212 53 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.4452874e-05 0.00035281877 0.00034117212 54 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.45278e-05 0.00035263638 0.00034077963 55 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.4603141e-05 0.00035245201 0.00034038467 56 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.4678897e-05 0.00035226567 0.00033998721 57 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.4755067e-05 0.00035207734 0.00033958728 58 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.4831651e-05 0.00035188703 0.00033918486 59 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.4908648e-05 0.00035169475 0.00033877997 60 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.4986059e-05 0.00035150048 0.0003383726 61 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.5063883e-05 0.00035130424 0.00033796274 62 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.514212e-05 0.00035110602 0.00033755042 63 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.5220769e-05 0.00035090582 0.00033713561 64 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.5299831e-05 0.00035070365 0.00033671833 65 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.5379304e-05 0.0003504995 0.00033629858 66 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.545919e-05 0.00035029337 0.00033587636 67 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.5539486e-05 0.00035008527 0.00033545166 68 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.5620193e-05 0.0003498752 0.0003350245 69 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.5701311e-05 0.00034966315 0.00033459487 70 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.578284e-05 0.00034944912 0.00033416277 71 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.5864779e-05 0.00034923312 0.0003337282 72 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.5947127e-05 0.00034901515 0.00033329117 73 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.6029885e-05 0.0003487952 0.00033285167 74 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.6113052e-05 0.00034857329 0.00033240972 75 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.6196629e-05 0.0003483494 0.0003319653 76 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.6280613e-05 0.00034812354 0.00033151842 77 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.6365006e-05 0.00034789571 0.00033106908 78 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.6449807e-05 0.00034766591 0.00033061729 79 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.6535016e-05 0.00034743414 0.00033016304 80 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.6620631e-05 0.0003472004 0.00032970633 81 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.6706654e-05 0.00034696469 0.00032924717 82 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.6793084e-05 0.00034672701 0.00032878556 83 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.687992e-05 0.00034648737 0.00032832149 84 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.6967162e-05 0.00034624576 0.00032785498 85 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.705481e-05 0.00034600219 0.00032738602 86 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.7142863e-05 0.00034575664 0.00032691461 87 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.7231321e-05 0.00034550914 0.00032644076 88 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.7320184e-05 0.00034525966 0.00032596446 89 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.7409451e-05 0.00034500823 0.00032548572 90 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.7499122e-05 0.00034475483 0.00032500453 91 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.7589197e-05 0.00034449947 0.00032452091 92 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.7679676e-05 0.00034424214 0.00032403485 93 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.7770557e-05 0.00034398286 0.00032354635 94 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.7861842e-05 0.00034372161 0.00032305541 95 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.7953528e-05 0.00034345841 0.00032256204 96 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.8045617e-05 0.00034319324 0.00032206624 97 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.8138108e-05 0.00034292612 0.00032156801 98 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.8230999e-05 0.00034265704 0.00032106734 99 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.8324292e-05 0.000342386 0.00032056425 100 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.8417986e-05 0.000342113 0.00032005873 101 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.851208e-05 0.00034183805 0.00031955078 102 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.8606573e-05 0.00034156114 0.00031904041 103 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.8701467e-05 0.00034128228 0.00031852761 104 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.879676e-05 0.00034100146 0.0003180124 105 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.8892451e-05 0.00034071869 0.00031749476 106 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.8988541e-05 0.00034043397 0.00031697471 107 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.908503e-05 0.00034014729 0.00031645224 108 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.9181916e-05 0.00033985867 0.00031592736 109 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.92792e-05 0.0003395681 0.00031540006 110 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.937688e-05 0.00033927557 0.00031487035 111 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.9474958e-05 0.0003389811 0.00031433823 112 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.9573432e-05 0.00033868468 0.0003138037 113 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.9672302e-05 0.00033838631 0.00031326676 114 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.9771568e-05 0.00033808599 0.00031272742 115 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.9871229e-05 0.00033778373 0.00031218567 116 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 3.9971285e-05 0.00033747953 0.00031164152 117 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 4.0071735e-05 0.00033717338 0.00031109497 118 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 4.017258e-05 0.00033686529 0.00031054602 119 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 4.0273818e-05 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-0.00043307007 -0.00072565644 999 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 0.00021157071 -0.00043408804 -0.00072688769 1000 0.98245042 0 0.49122521 0.49122521 0.00014814816 0 0.49122521 0.00021176022 -0.0004351052 -0.00072811763 Loop time of 0.042927 on 1 procs for 1000 steps with 2 atoms Performance: 2012718.013 tau/day, 23295.347 timesteps/s 93.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.62 Neigh | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.59 Comm | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.52 Output | 0.016424 | 0.016424 | 0.016424 | 0.0 | 38.26 Modify | 0.025288 | 0.025288 | 0.025288 | 0.0 | 58.91 Other | | 0.0004694 | | | 1.09 Nlocal: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 8 Dangerous builds = 0 Total wall time: 0:00:00