LAMMPS (29 Oct 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Reading data file ... orthogonal box = (-5.0000000 -5.0000000 -39.557500) to (5.0000000 5.0000000 39.557500) 1 by 1 by 4 MPI processor grid reading atoms ... 2000 atoms reading velocities ... 2000 velocities scanning bonds ... 1 = max bonds/atom reading bonds ... 1999 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0.0 0.0 0.0 special bond factors coul: 0.0 0.0 0.0 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.027 seconds Changing box ... orthogonal box = (-13.000000 -5.0000000 -39.557500) to (13.000000 5.0000000 39.557500) orthogonal box = (-13.000000 -13.000000 -39.557500) to (13.000000 13.000000 39.557500) orthogonal box = (-13.000000 -13.000000 -431.00000) to (13.000000 13.000000 431.00000) Created 3157 atoms create_atoms CPU = 0.000 seconds 2000 atoms in group bug 3157 atoms in group crowd Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0.0 1.0 1.0 special bond factors coul: 0.0 1.0 1.0 2 = max # of 1-2 neighbors 6 = max # of special neighbors special bonds CPU = 0.000 seconds Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.68984 ghost atom cutoff = 4.68984 binsize = 2.34492, bins = 12 12 368 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : lj Current step : 0 Time step : 0.02 Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.566 | 4.630 Mbytes Step Temp E_pair E_mol TotEng Press 0 0.38770365 1.0837148e+14 9063.1476 1.0837148e+14 3.8363496e+12 10000 0.050535243 -0.28123869 7.8403178 7.6348673 0.0021685145 20000 0.050580506 -0.26312748 7.8407572 7.6534858 0.0015807217 30000 0.050290955 -0.27015377 7.8407041 7.6459721 0.0016034426 40000 0.050462258 -0.25909239 7.840627 7.6572134 0.0018181269 50000 0.05056388 -0.27101696 7.8406022 7.6454163 0.0021723489 60000 0.050605163 -0.27162377 7.8409083 7.6451776 0.0019584885 70000 0.049856771 -0.25784371 7.8404107 7.6573376 0.0017384576 80000 0.050738187 -0.25839839 7.840896 7.6585902 0.00148119 90000 0.050308731 -0.26072924 7.8405039 7.6552231 0.0019711152 100000 0.050206612 -0.26403635 7.8410759 7.6523349 0.0020689617 110000 0.05050212 -0.25344972 7.8407477 7.6630364 0.0018898146 120000 0.050381034 -0.27123453 7.8403997 7.6447221 0.0016687849 130000 0.050167135 -0.25418209 7.8403554 7.6614094 0.0016420285 140000 0.050456018 -0.26385225 7.8402372 7.6520543 0.0015085358 150000 0.050157977 -0.2507289 7.8407683 7.6652617 0.0015233446 160000 0.050392738 -0.25812049 7.8402833 7.6577372 0.0017471768 170000 0.050737599 -0.25284178 7.8408172 7.6640671 0.0016275378 180000 0.050840945 -0.2609773 7.8404774 7.6557467 0.0017541108 190000 0.050888745 -0.26472874 7.8405484 7.652138 0.0015896446 200000 0.050406052 -0.26184626 7.8407693 7.6545175 0.0016318131 210000 0.05030957 -0.25681647 7.8410801 7.6597133 0.0017957851 220000 0.050554609 -0.25524761 7.840786 7.6613556 0.0014698765 230000 0.050372348 -0.26652907 7.8406605 7.6496753 0.0014143089 240000 0.050654894 -0.25936805 7.8403755 7.6569751 0.0017670718 250000 0.050524438 -0.26759533 7.8412932 7.6494698 0.0015449493 260000 0.050756375 -0.26571086 7.8404575 7.6508664 0.0019286193 270000 0.050615741 -0.25649024 7.8406735 7.6600921 0.0018482859 280000 0.050504094 -0.26114706 7.8406607 7.6552551 0.001806642 290000 0.050328124 -0.26235143 7.8406054 7.6537315 0.0019482676 300000 0.050384036 -0.26692119 7.8410571 7.6496973 0.0016999819 310000 0.050148637 -0.26290676 7.8409284 7.6532301 0.0017935054 320000 0.050454455 -0.25951967 7.8412321 7.6573794 0.0018118795 330000 0.050430007 -0.25916764 7.8406533 7.657116 0.0016599868 340000 0.050291409 -0.24853005 7.8405033 7.6673958 0.001544456 350000 0.050130577 -0.26318178 7.8408088 7.6528083 0.0017209416 360000 0.049580947 -0.26392148 7.8408943 7.6513298 0.0018650235 370000 0.050709893 -0.25807438 7.8404986 7.6584743 0.0015156881 380000 0.049896343 -0.25518034 7.8408936 7.6605432 0.0018303522 390000 0.050288944 -0.26798944 7.8410032 7.6484325 0.0017299226 400000 0.050144485 -0.26263212 7.8408224 7.6533924 0.0015456465 410000 0.050544417 -0.25418185 7.8406838 7.6623039 0.0018343891 420000 0.050485275 -0.25962765 7.8404659 7.6565514 0.001592291 430000 0.050641622 -0.26342156 7.8409401 7.6534663 0.001743161 440000 0.049787133 -0.27328438 7.840941 7.6423228 0.0020097777 450000 0.050571618 -0.25469414 7.8406637 7.6618123 0.0018130441 460000 0.049939378 -0.25639149 7.8403612 7.6588642 0.001769471 470000 0.05089926 -0.26270102 7.8408746 7.6545077 0.0017455987 480000 0.049813684 -0.25618875 7.8409536 7.6594709 0.0018337132 490000 0.05084825 -0.2555769 7.8405816 7.6612623 0.0019796183 500000 0.050265565 -0.26413835 7.8406101 7.6518554 0.0017321791 510000 0.049850047 -0.25893367 7.8407151 7.656542 0.0016074986 520000 0.05002748 -0.26073125 7.8406954 7.6549908 0.0017851552 530000 0.049724497 -0.26116981 7.8411228 7.6545253 0.0014676246 540000 0.050563699 -0.26913412 7.8405087 7.6472054 0.0016939005 550000 0.050793559 -0.25263883 7.8406064 7.6641432 0.0017156628 560000 0.050499614 -0.25530431 7.8407743 7.6612047 0.0018729067 570000 0.050524733 -0.25985376 7.8402276 7.6561462 0.0014398489 580000 0.050049894 -0.2700789 7.8407625 7.6457439 0.0014826985 590000 0.050972665 -0.26738228 7.8402464 7.6493083 0.0018302661 600000 0.050541586 -0.257094 7.8405022 7.6592059 0.0017793817 610000 0.050905038 -0.26572718 7.8405571 7.6511727 0.0019596213 620000 0.050776561 -0.25399994 7.8406639 7.662814 0.0017307075 630000 0.050474824 -0.25013419 7.8405945 7.6661578 0.0017079413 640000 0.050489339 -0.25630414 7.8412026 7.6606178 0.0017908185 650000 0.050286858 -0.25567084 7.8407217 7.6604665 0.0015372213 660000 0.050473199 -0.26945585 7.8405407 7.64678 0.0016911388 670000 0.050228855 -0.2623222 7.840858 7.6538645 0.0017303957 680000 0.049983274 -0.25770691 7.8405457 7.6577992 0.0015070039 690000 0.050175178 -0.25347317 7.8407138 7.6624888 0.0019064029 700000 0.05063197 -0.25775294 7.8405165 7.6586968 0.0016120292 710000 0.050309605 -0.25591147 7.8411052 7.6606435 0.0016447257 720000 0.0504053 -0.25941535 7.8410099 7.6571879 0.0017766106 730000 0.050739628 -0.25498593 7.8406548 7.6617635 0.0015643261 740000 0.049838628 -0.25937004 7.8405471 7.6559205 0.0018670068 750000 0.050156672 -0.26036353 7.8404783 7.6553352 0.0015210238 760000 0.05081205 -0.26866517 7.8406938 7.6482319 0.0020084021 770000 0.05079565 -0.24883867 7.8404442 7.6677843 0.0019135335 780000 0.050527966 -0.25273297 7.8404735 7.6635178 0.0016271026 790000 0.050550034 -0.2533001 7.8411411 7.6636513 0.0017376099 800000 0.05055154 -0.25325448 7.8406864 7.6632445 0.0015815311 810000 0.050753846 -0.26681885 7.840303 7.6496001 0.0020343955 820000 0.05036812 -0.25012777 7.8409334 7.6663431 0.0015923211 830000 0.050540307 -0.25766138 7.8404069 7.6585412 0.0020632641 840000 0.050070897 -0.23961338 7.8409771 7.6764555 0.0018854369 850000 0.049913841 -0.26136785 7.8411172 7.6546056 0.0020069566 860000 0.050247492 -0.26202849 7.8406004 7.6539286 0.0017629547 870000 0.050201224 -0.26532024 7.8408954 7.6508624 0.0015155593 880000 0.050705289 -0.25736408 7.840745 7.6594241 0.0017986995 890000 0.050529868 -0.25818521 7.8401661 7.657761 0.0018561157 900000 0.050852018 -0.25509339 7.8406892 7.661859 0.0017846239 910000 0.050134696 -0.26232428 7.8411508 7.654014 0.001930864 920000 0.050672307 -0.25570121 7.8404161 7.6607086 0.0017939399 930000 0.050359658 -0.25289831 7.8402303 7.6628569 0.0020573958 940000 0.050197821 -0.25945742 7.8406461 7.6564708 0.0017538381 950000 0.049737186 -0.26153004 7.8412755 7.6543368 0.0019493987 960000 0.05025294 -0.25612213 7.8409897 7.6602323 0.0018098004 970000 0.050398211 -0.24655499 7.8404047 7.6694324 0.0014549566 980000 0.050773809 -0.25862883 7.8403868 7.6579039 0.0017617355 990000 0.050210911 -0.25505835 7.840685 7.6609284 0.0018086607 1000000 0.050089583 -0.26385032 7.8407376 7.652007 0.0019384554 Loop time of 375.888 on 4 procs for 1000000 steps with 5157 atoms Performance: 4597111.097 tau/day, 2660.365 timesteps/s 99.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.846 | 24.116 | 30.949 | 126.6 | 6.42 Bond | 0.14242 | 11.802 | 24.465 | 339.6 | 3.14 Neigh | 99.303 | 99.642 | 99.913 | 2.4 | 26.51 Comm | 15.413 | 32.516 | 50.823 | 297.8 | 8.65 Output | 0.0070176 | 0.012294 | 0.019316 | 4.9 | 0.00 Modify | 196.34 | 197.32 | 198.85 | 7.2 | 52.49 Other | | 10.48 | | | 2.79 Nlocal: 1289.25 ave 1790 max 796 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 85.5000 ave 142 max 34 min Histogram: 2 0 0 0 0 0 0 0 1 1 Neighs: 903.250 ave 1122 max 722 min Histogram: 2 0 0 0 0 0 0 0 1 1 Total # of neighbors = 3613 Ave neighs/atom = 0.70060112 Ave special neighs/atom = 0.77525693 Neighbor list builds = 91538 Dangerous builds = 0 System init for write_restart ... Setting up Verlet run ... Unit style : lj Current step : 1000000 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 5.640 | 6.192 | 6.745 Mbytes Step Temp E_pair E_mol TotEng Press 1000000 0.050089583 -0.26385032 7.8407376 7.652007 0.0019384554 1010000 1.0034216 -0.3494083 8.0320925 9.1875247 0.020921821 1020000 1.0106653 -0.36019741 8.0460635 9.20157 0.020572118 1030000 0.99347739 -0.33736034 8.0466134 9.1991802 0.022066348 1040000 1.0222034 -0.33713783 8.04391 9.23978 0.021128975 1050000 1.0203926 -0.33540375 8.0339062 9.2287946 0.020978786 1060000 0.97968787 -0.33955595 8.0463348 9.1760257 0.020485112 1070000 0.98318449 -0.35777783 8.0338483 9.1505612 0.019481363 1080000 0.99795458 -0.35305793 8.0480329 9.1916166 0.018891074 1090000 0.99361612 -0.34497785 8.0374176 9.1825749 0.021015217 1100000 0.99723375 -0.34404341 8.0311283 9.1826454 0.021370645 1110000 0.99473059 -0.35185254 8.0533149 9.1932689 0.019924098 1120000 1.010216 -0.34060631 8.0288092 9.2032331 0.020051844 1130000 1.0031811 -0.34301257 8.0287011 9.1901684 0.021184856 1140000 1.0032416 -0.35124033 8.0479469 9.2012771 0.020714218 1150000 1.0002753 -0.34213924 8.0407612 9.1987439 0.021203899 1160000 0.99708578 -0.34442133 8.0364405 9.1873578 0.021306987 1170000 0.9944878 -0.33071651 8.0516704 9.2123963 0.021306864 1180000 1.016737 -0.34132843 8.0424503 9.2259316 0.020613086 1190000 0.99960882 -0.34412745 8.0324045 9.1873995 0.021952467 1200000 1.0178911 -0.3631232 8.0299162 9.1933336 0.021032994 1210000 0.989022 -0.36681956 8.0291481 9.1455738 0.020067034 1220000 0.99104098 -0.33818344 8.0435906 9.1916804 0.019551144 1230000 0.98745841 -0.34660923 8.0451158 9.179407 0.019781604 1240000 1.009936 -0.32831694 8.0447666 9.2310599 0.020607183 1250000 0.99088707 -0.35084392 8.0382676 9.173466 0.021183974 1260000 0.98971395 -0.33884005 8.0333846 9.1788276 0.02183443 1270000 1.0114209 -0.3422588 8.0418336 9.216412 0.020744861 1280000 0.99341341 -0.36151212 8.0468392 9.1751582 0.02009118 1290000 1.0076362 -0.34613442 8.0417755 9.2068022 0.021731947 1300000 1.0027925 -0.34807768 8.0369553 9.1927747 0.020216989 1310000 1.0052274 -0.34104676 8.0383419 9.2048438 0.020006005 1320000 0.99563525 -0.34004786 8.0287813 9.1818967 0.020442513 1330000 0.99254151 -0.36084817 8.0273055 9.1549809 0.019573039 1340000 0.98402034 -0.34896484 8.0436444 9.1704239 0.021195252 1350000 1.0044548 -0.35322113 8.0432662 9.1964351 0.02094114 1360000 0.9923674 -0.35870322 8.0382915 9.1678507 0.022147165 1370000 1.0007707 -0.35483042 8.0241254 9.1701599 0.019759391 1380000 1.0100657 -0.34399333 8.0358117 9.2066232 0.020734443 1390000 0.99676601 -0.3400299 8.0295769 9.1844061 0.022528476 1400000 0.98182994 -0.35692032 8.0352437 9.1507827 0.019707328 1410000 1.00546 -0.35469022 8.0349727 9.18818 0.02020507 1420000 1.0056395 -0.35528799 8.0395216 9.1924003 0.019779707 1430000 1.0114483 -0.34225931 8.039836 9.2144549 0.018986685 1440000 1.0012777 -0.35742022 8.0404538 9.1846589 0.018998724 1450000 1.0172509 -0.34524935 8.0345347 9.2148657 0.020966699 1460000 1.0259234 -0.34628231 8.0349558 9.2272602 0.020745194 1470000 1.0071734 -0.334962 8.0298476 9.2053527 0.02043096 1480000 0.99598914 -0.36245764 8.0358356 9.167072 0.021019523 1490000 1.0031651 -0.34574095 8.0372662 9.1959812 0.020473837 1500000 0.97759586 -0.35191516 8.033846 9.1480403 0.021570495 1510000 1.0031597 -0.34538969 8.0389589 9.1980171 0.019772946 1520000 1.0083135 -0.34785698 8.0429005 9.2072206 0.020276327 1530000 1.0083794 -0.34401566 8.0358473 9.2041074 0.019793607 1540000 1.0051825 -0.35615371 8.0377358 9.1890635 0.021089727 1550000 1.0016356 -0.34609271 8.0339383 9.1900076 0.021829857 1560000 1.0027132 -0.34979706 8.0337925 9.1877736 0.021004385 1570000 1.0034054 -0.33688429 8.0382182 9.2061502 0.020136081 1580000 1.0004707 -0.36135643 8.0368344 9.175893 0.019811919 1590000 0.99597006 -0.33017025 8.0317795 9.1952747 0.021276415 1600000 0.99944388 -0.35181021 8.031598 9.1786629 0.020398424 1610000 1.000165 -0.34556455 8.0347925 9.1891846 0.021086504 1620000 1.0005097 -0.35043869 8.0310521 9.1810869 0.020688193 1630000 1.021897 -0.34580682 8.0398812 9.2266227 0.021839307 1640000 1.0003904 -0.34934664 8.029276 9.180224 0.021232543 1650000 0.99635933 -0.33708894 8.0320509 9.1892112 0.021925652 1660000 1.0176843 -0.34723147 8.0334449 9.2124438 0.021915181 1670000 1.015635 -0.34370305 8.0368657 9.2163198 0.020813537 1680000 0.99167473 -0.34906365 8.0430045 9.1811645 0.020509479 1690000 0.97959691 -0.34778134 8.0358101 9.1571392 0.020512944 1700000 1.0040029 -0.37104314 8.0333594 9.1680287 0.020001272 1710000 0.99613248 -0.3460513 8.0290385 9.1768962 0.019352253 1720000 1.012684 -0.34974093 8.0362377 9.2052281 0.020804449 1730000 0.99931068 -0.32596762 8.0361375 9.2088452 0.020449875 1740000 0.97864134 -0.34710653 8.0388905 9.1594613 0.020868954 1750000 1.0013961 -0.34810112 8.0353443 9.189046 0.0210151 1760000 0.98706512 -0.35297067 8.0292357 9.1565756 0.021154807 1770000 0.99911496 -0.34836847 8.0395534 9.1895667 0.021358689 1780000 0.98467412 -0.34807903 8.0421038 9.1707495 0.019617279 1790000 0.99926898 -0.33772041 8.0364533 9.1973457 0.020379017 1800000 1.0010378 -0.35811479 8.0409444 9.1840951 0.020503925 1810000 1.0007237 -0.35719397 8.0349957 9.1785962 0.021002984 1820000 1.007057 -0.3332712 8.042721 9.2197424 0.023024292 1830000 0.9978214 -0.34854678 8.0385439 9.186439 0.020673724 1840000 1.0014757 -0.35693459 8.0292577 9.1742453 0.020246036 1850000 0.98039388 -0.3496714 8.0365463 9.1571806 0.020399762 1860000 0.99572207 -0.34693444 8.0244264 9.1707854 0.020276808 1870000 0.99306817 -0.3534134 8.0354632 9.1713633 0.021161977 1880000 0.99923394 -0.34972603 8.0367221 9.1855564 0.019685372 1890000 1.0115392 -0.33477183 8.0377848 9.2200275 0.021750402 1900000 1.0252645 -0.35660076 8.0454631 9.2264608 0.022064756 1910000 1.003783 -0.35306882 8.0336005 9.1859142 0.021593683 1920000 0.99415318 -0.34743151 8.0376511 9.1811602 0.019475966 1930000 0.97868035 -0.34434422 8.0419056 9.1652972 0.02019205 1940000 1.0019461 -0.33304088 8.0316334 9.2012201 0.020384133 1950000 1.0025921 -0.34262987 8.0366375 9.1976041 0.021658512 1960000 0.99886073 -0.3462238 8.0314138 9.1831905 0.020948541 1970000 1.0074446 -0.34375229 8.0376 9.2047215 0.020045641 1980000 0.99763358 -0.3548636 8.0394099 9.1807065 0.02135043 1990000 0.97290419 -0.36539411 8.0364819 9.1301611 0.021201094 2000000 1.0084517 -0.34016939 8.0432022 9.215417 0.018815936 2010000 1.0021717 -0.3445931 8.0326072 9.1909803 0.019802126 2020000 0.98190653 -0.338265 8.0361833 9.1704925 0.020682024 2030000 0.98181073 -0.35232319 8.0373411 9.1574485 0.020570136 2040000 0.98918712 -0.33957532 8.0428081 9.1867257 0.022023008 2050000 1.0018314 -0.35642862 8.0402139 9.186241 0.019329173 2060000 0.9911655 -0.34469048 8.0477258 9.1894953 0.020028182 2070000 1.0139463 -0.35397835 8.0298649 9.1965111 0.021194951 2080000 1.0035855 -0.34970598 8.0401746 9.1955549 0.021666004 2090000 1.0284864 -0.3620286 8.0387777 9.2191796 0.020719413 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0.021797847 5960000 1.0035956 -0.35121855 8.0445509 9.1984338 0.02069293 5970000 0.99423925 -0.34819714 8.036356 9.1792285 0.020711264 5980000 1.0030276 -0.35214901 8.0272165 9.1793171 0.0212652 5990000 0.9901135 -0.36488257 8.0279734 9.1479731 0.019837162 6000000 0.98970229 -0.35422441 8.038006 9.1680472 0.02107094 Loop time of 2458.04 on 4 procs for 5000000 steps with 5157 atoms Performance: 878748.840 tau/day, 2034.141 timesteps/s 99.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.05 | 154.16 | 197.2 | 320.3 | 6.27 Bond | 0.91466 | 59.532 | 123.62 | 759.2 | 2.42 Neigh | 970.7 | 973.56 | 978.62 | 9.9 | 39.61 Comm | 131.43 | 221.89 | 314.01 | 596.2 | 9.03 Output | 18.798 | 23.612 | 27.72 | 65.7 | 0.96 Modify | 948.76 | 955.55 | 962.06 | 15.2 | 38.87 Other | | 69.74 | | | 2.84 Nlocal: 1289.25 ave 1842 max 815 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 46.7500 ave 61 max 32 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 1138.25 ave 1365 max 939 min Histogram: 2 0 0 0 0 0 0 0 1 1 Total # of neighbors = 4553 Ave neighs/atom = 0.88287764 Ave special neighs/atom = 0.77525693 Neighbor list builds = 1015915 Dangerous builds = 0 Setting up Verlet run ... Unit style : lj Current step : 6000000 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 5.656 | 6.212 | 6.768 Mbytes Step Temp E_pair E_mol TotEng Press 6000000 0.98970229 -0.35422441 8.038006 9.1680472 0.02107094 6010000 0.99160434 -0.33750683 8.0403579 9.1899692 0.019272678 6020000 0.99770568 -0.35234875 8.0451596 9.1890791 0.021380052 6030000 1.0092499 -0.35009126 8.0320407 9.1955308 0.020858154 6040000 1.0164733 -0.33971076 8.0310316 9.2157352 0.020031734 6050000 1.0036533 -0.35517 8.0354946 9.1855127 0.019914146 6060000 1.0019468 -0.34814091 8.0355806 9.1900685 0.020335965 6070000 1.0114795 -0.34929075 8.0375088 9.2051431 0.02171781 6080000 0.99765301 -0.35497296 8.037593 9.1788094 0.018613347 6090000 1.0196339 -0.33751132 8.0393694 9.2310125 0.021107889 6100000 1.0048476 -0.32567762 8.0360387 9.2173403 0.020214527 6110000 1.0268908 -0.34993384 8.039269 9.2293727 0.020630021 6120000 0.99821276 -0.35495146 8.0334174 9.1754948 0.020980379 6130000 1.0043918 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-0.35368634 8.0372497 9.1671521 0.020852492 10950000 1.0057453 -0.34155799 8.040268 9.2070354 0.020149476 10960000 1.0113618 -0.34270136 8.0382669 9.2123142 0.020786017 10970000 0.99576463 -0.33944637 8.0321236 9.1860345 0.020668154 10980000 1.0100332 -0.34625191 8.0430912 9.2115953 0.020680327 10990000 0.9956643 -0.34661241 8.0373777 9.1839721 0.020386535 11000000 1.0151959 -0.3500316 8.0259688 9.1984357 0.018922614 Loop time of 2415.14 on 4 procs for 5000000 steps with 5157 atoms Performance: 894359.849 tau/day, 2070.277 timesteps/s 99.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.36 | 155.31 | 199.71 | 324.7 | 6.43 Bond | 0.92008 | 59.345 | 119.43 | 756.1 | 2.46 Neigh | 926.46 | 928.51 | 932.19 | 7.4 | 38.45 Comm | 120.95 | 218.12 | 312.76 | 620.7 | 9.03 Output | 18.65 | 23.493 | 27.523 | 65.6 | 0.97 Modify | 956.62 | 960.99 | 964.6 | 9.5 | 39.79 Other | | 69.36 | | | 2.87 Nlocal: 1289.25 ave 1812 max 803 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 71.5000 ave 136 max 35 min Histogram: 2 0 0 0 1 0 0 0 0 1 Neighs: 1124.75 ave 1374 max 893 min Histogram: 2 0 0 0 0 0 0 0 1 1 Total # of neighbors = 4499 Ave neighs/atom = 0.87240644 Ave special neighs/atom = 0.77525693 Neighbor list builds = 1016068 Dangerous builds = 0 Setting up Verlet run ... Unit style : lj Current step : 11000000 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 5.655 | 6.211 | 6.767 Mbytes Step Temp E_pair E_mol TotEng Press 11000000 1.0151959 -0.3500316 8.0259688 9.1984357 0.018922614 11010000 0.9900417 -0.36272934 8.0501588 9.172204 0.020006968 11020000 1.0067696 -0.34224935 8.040834 9.2084463 0.02139198 11030000 1.0137184 -0.33629939 8.0345649 9.2185483 0.020533517 11040000 1.0141958 -0.34016107 8.038079 9.2189166 0.021821195 11050000 1.0025946 -0.3478898 8.0321572 9.1878676 0.021087512 11060000 0.99875078 -0.33932638 8.0381397 9.196649 0.02123223 11070000 0.99781051 -0.34961281 8.0302169 9.1770297 0.020665376 11080000 1.0073946 -0.34666226 8.0352401 9.1993767 0.020298606 11090000 0.98245354 -0.36439183 8.0328978 9.1419006 0.02018281 11100000 1.0031578 -0.34465179 8.0271812 9.1869744 0.020106533 11110000 1.009481 -0.35084432 8.0223167 9.1854003 0.021236975 11120000 0.99285572 -0.35121536 8.0384998 9.1762792 0.021061721 11130000 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9.1947433 0.020559775 15730000 1.0039916 -0.34696188 8.0322339 9.1909675 0.021385608 15740000 1.0023682 -0.32299884 8.0557151 9.235977 0.02067374 15750000 0.97623069 -0.35341835 8.0393022 9.1499459 0.021036665 15760000 0.99836719 -0.35637106 8.0296131 9.1705024 0.019588997 15770000 1.0001334 -0.35776261 8.0326283 9.1747749 0.021056736 15780000 1.0153734 -0.34580353 8.0408127 9.2177739 0.019668076 15790000 0.97901842 -0.35865486 8.0342047 9.1437927 0.020119611 15800000 1.0017527 -0.34670484 8.0360078 9.1916406 0.020876442 15810000 1.0103246 -0.35365475 8.0333333 9.1948715 0.021180102 15820000 1.0039917 -0.35992034 8.0468105 9.1925857 0.021156089 15830000 0.99376114 -0.34219678 8.0315546 9.1797104 0.021853221 15840000 1.0038311 -0.34296397 8.0382463 9.200737 0.019927684 15850000 1.0016707 -0.33241015 8.0374397 9.2072442 0.020234753 15860000 1.0076185 -0.33605863 8.0422173 9.2172933 0.020958911 15870000 0.99555263 -0.36382621 8.028323 9.1575361 0.020150344 15880000 0.99514999 -0.3561419 8.0344391 9.1707327 0.019447953 15890000 0.98350624 -0.34316258 8.0418557 9.1736664 0.020575758 15900000 1.0147532 -0.3468141 8.0481948 9.2232153 0.01953683 15910000 1.0207259 -0.33963578 8.0365079 9.2276641 0.020518251 15920000 0.98667486 -0.34916629 8.0458396 9.1763986 0.02010269 15930000 0.99617774 -0.33667794 8.0389373 9.1962362 0.020419804 15940000 1.0019343 -0.36505646 8.0449634 9.182517 0.021231046 15950000 1.0029677 -0.34741998 8.0501078 9.2068476 0.021275146 15960000 1.0088398 -0.34196844 8.0337628 9.2047606 0.022036603 15970000 1.0136645 -0.34477317 8.0379389 9.2133677 0.02072396 15980000 0.99330436 -0.34161938 8.0459158 9.193964 0.021892497 15990000 0.9916717 -0.36367274 8.0348952 9.1584415 0.018926015 16000000 1.0014949 -0.35532812 8.0292062 9.1758292 0.018465781 Loop time of 2458.84 on 4 procs for 5000000 steps with 5157 atoms Performance: 878462.502 tau/day, 2033.478 timesteps/s 99.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.23 | 154.75 | 195.48 | 324.9 | 6.29 Bond | 0.79477 | 59.174 | 128.8 | 764.1 | 2.41 Neigh | 965.76 | 968.41 | 971.76 | 7.0 | 39.38 Comm | 115.01 | 212.42 | 314.06 | 616.8 | 8.64 Output | 18.599 | 23.259 | 27.274 | 64.3 | 0.95 Modify | 965.05 | 973.54 | 989.96 | 32.1 | 39.59 Other | | 67.29 | | | 2.74 Nlocal: 1289.25 ave 1860 max 800 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 54.0000 ave 76 max 35 min Histogram: 2 0 0 0 0 0 0 0 1 1 Neighs: 1116.50 ave 1297 max 903 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 4466 Ave neighs/atom = 0.86600737 Ave special neighs/atom = 0.77525693 Neighbor list builds = 1016183 Dangerous builds = 0 Setting up Verlet run ... Unit style : lj Current step : 16000000 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 5.660 | 6.215 | 6.771 Mbytes Step Temp E_pair E_mol TotEng Press 16000000 1.0014949 -0.35532812 8.0292062 9.1758292 0.018465781 16010000 1.0136199 -0.3644289 8.0317842 9.1874903 0.022453839 16020000 0.99905792 -0.36050164 8.0335604 9.171355 0.020394839 16030000 0.99024805 -0.35756819 8.0250352 9.1525511 0.020254166 16040000 0.98535872 -0.35785652 8.0366774 9.1565723 0.019876735 16050000 0.9970016 -0.34722402 8.0223923 9.1703807 0.021178984 16060000 0.98700598 -0.34667684 8.0292567 9.1628017 0.020771856 16070000 0.99194992 -0.34771569 8.0301756 9.1700962 0.020626491 16080000 0.99657244 -0.35186994 8.0343091 9.177008 0.019797024 16090000 0.98370052 -0.35292299 8.0233897 9.1457313 0.020388884 16100000 0.98809426 -0.36156145 8.0382908 9.1585833 0.021070095 16110000 1.000228 -0.36007549 8.0333985 9.1733742 0.021235806 16120000 1.000277 -0.34023939 8.0331751 9.1930603 0.021279845 16130000 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0.99781229 -0.3609186 8.0401024 9.175612 0.021250898 20890000 0.99605264 -0.33902365 8.0496792 9.2044448 0.020976183 20900000 0.99468628 -0.35273184 8.0302673 9.1692755 0.020672044 20910000 0.98948132 -0.33794376 8.0306542 9.1766446 0.019810248 20920000 0.98961081 -0.33926535 8.0327993 9.1776623 0.020956086 20930000 1.0165154 -0.3371335 8.0410402 9.2283841 0.02133276 20940000 0.99853762 -0.3573092 8.040477 9.1806838 0.020452328 20950000 0.99830353 -0.34507237 8.0393827 9.1914752 0.021119047 20960000 1.0001702 -0.33049744 8.0350805 9.2045473 0.021428074 20970000 1.0065673 -0.34771527 8.0422912 9.2041342 0.020833005 20980000 0.98906891 -0.34715367 8.0284124 9.1645744 0.020466051 20990000 0.99360401 -0.34250708 8.0296504 9.1772604 0.021722563 21000000 0.97417615 -0.35637664 8.0366269 9.1412311 0.01933308 Loop time of 2431.43 on 4 procs for 5000000 steps with 5157 atoms Performance: 888367.614 tau/day, 2056.407 timesteps/s 99.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.98 | 153.38 | 195.81 | 323.9 | 6.31 Bond | 0.75577 | 59.213 | 129.45 | 766.6 | 2.44 Neigh | 969.59 | 971.5 | 974.39 | 5.8 | 39.96 Comm | 95.007 | 197.12 | 306.46 | 649.0 | 8.11 Output | 18.463 | 23.064 | 27.077 | 64.1 | 0.95 Modify | 953.09 | 965.92 | 985.9 | 40.1 | 39.73 Other | | 61.23 | | | 2.52 Nlocal: 1289.25 ave 1802 max 810 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 74.5000 ave 131 max 36 min Histogram: 2 0 0 0 0 0 1 0 0 1 Neighs: 1123.00 ave 1324 max 934 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 4492 Ave neighs/atom = 0.87104906 Ave special neighs/atom = 0.77525693 Neighbor list builds = 1016012 Dangerous builds = 0 Setting up Verlet run ... Unit style : lj Current step : 21000000 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 5.658 | 6.213 | 6.768 Mbytes Step Temp E_pair E_mol TotEng Press 21000000 0.97417615 -0.35637664 8.0366269 9.1412311 0.01933308 21010000 1.0066784 -0.34707063 8.0532044 9.2158585 0.019651832 21020000 1.0168703 -0.35003468 8.0447656 9.2197406 0.020657265 21030000 0.99690019 -0.3492583 8.0252826 9.1710846 0.02125796 21040000 1.0014974 -0.34375434 8.0394745 9.197675 0.020061257 21050000 1.0070765 -0.34236858 8.026496 9.1944493 0.021262195 21060000 0.98463494 -0.34745939 8.0500815 9.1792882 0.019314656 21070000 1.0194189 -0.35432186 8.0409961 9.2155061 0.020671641 21080000 0.99077817 -0.34571562 8.0378617 9.1780252 0.020060107 21090000 1.000656 -0.33999633 8.0469641 9.2076606 0.019480435 21100000 0.9999545 -0.34461972 8.0258232 9.1808444 0.021379886 21110000 0.99370386 -0.35103672 8.0438163 9.1830463 0.020742962 21120000 1.0006537 -0.3526042 8.0282202 9.1763055 0.019827852 21130000 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9.1905979 0.022813814 25890000 0.98880396 -0.35193022 8.0434255 9.1744136 0.020669521 25900000 1.0013401 -0.35904333 8.0427481 9.1854236 0.019474624 25910000 1.0016699 -0.3414934 8.0309437 9.1916638 0.020344424 25920000 0.99694143 -0.34428305 8.0377363 9.1885754 0.023341497 25930000 0.96776015 -0.34642492 8.0541864 9.1591202 0.01855153 25940000 1.0063561 -0.35562993 8.045924 9.1995356 0.021355199 25950000 0.98533881 -0.35199819 8.032657 9.1583804 0.019446989 25960000 0.99143165 -0.35508541 8.0405718 9.1723455 0.020746591 25970000 0.99804447 -0.32651356 8.0341626 9.2044254 0.020255014 25980000 0.99895262 -0.344283 8.0205812 9.1744366 0.019479362 25990000 0.99590706 -0.34820207 8.031031 9.1763998 0.019790144 26000000 0.99334158 -0.33411713 8.0415053 9.1971116 0.019730114 Loop time of 2435.14 on 4 procs for 5000000 steps with 5157 atoms Performance: 887014.265 tau/day, 2053.274 timesteps/s 99.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.75 | 154.97 | 196.26 | 327.3 | 6.36 Bond | 0.80835 | 59.43 | 123.48 | 761.1 | 2.44 Neigh | 951.07 | 953.59 | 957.22 | 7.5 | 39.16 Comm | 116.22 | 209.34 | 311.05 | 628.3 | 8.60 Output | 18.537 | 23.343 | 27.383 | 65.6 | 0.96 Modify | 962.74 | 970.14 | 980.36 | 21.6 | 39.84 Other | | 64.32 | | | 2.64 Nlocal: 1289.25 ave 1878 max 810 min Histogram: 2 0 0 0 0 0 0 1 0 1 Nghost: 60.2500 ave 116 max 31 min Histogram: 2 0 1 0 0 0 0 0 0 1 Neighs: 1099.25 ave 1297 max 916 min Histogram: 2 0 0 0 0 0 0 0 1 1 Total # of neighbors = 4397 Ave neighs/atom = 0.8526275 Ave special neighs/atom = 0.77525693 Neighbor list builds = 1016371 Dangerous builds = 0 Setting up Verlet run ... Unit style : lj Current step : 26000000 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 5.661 | 6.216 | 6.771 Mbytes Step Temp E_pair E_mol TotEng Press 26000000 0.99334158 -0.33411713 8.0415053 9.1971116 0.019730114 26010000 0.99813645 -0.34738866 8.0513254 9.200851 0.01986512 26020000 1.0168687 -0.36092715 8.0304313 9.1945113 0.020923852 26030000 1.0192169 -0.34783059 8.0338247 9.214523 0.021315189 26040000 0.98409333 -0.33677693 8.0353842 9.174461 0.020293035 26050000 1.0023355 -0.36179004 8.0379061 9.1793277 0.022106064 26060000 1.0122 -0.35626551 8.0321846 9.1939247 0.021533664 26070000 0.99594555 -0.36181629 8.0292852 9.1610976 0.02053499 26080000 1.0176491 -0.34123564 8.0420565 9.2269985 0.02184037 26090000 0.98790653 -0.34544651 8.0410331 9.177159 0.020240976 26100000 1.004997 -0.3576173 8.0403958 9.1899817 0.020086055 26110000 1.0154516 -0.35427422 8.045973 9.2145809 0.019448269 26120000 0.99391354 -0.35451992 8.0355577 9.1716189 0.02131639 26130000 1.006648 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1.001192 -0.35080099 8.0312078 9.1819036 0.021241165 26460000 1.0148887 -0.34506598 8.0407085 9.2176804 0.02114419 26470000 0.99651566 -0.34789144 8.0458229 9.1924151 0.020287993 26480000 1.0037539 -0.35274075 8.0384593 9.1910574 0.022217684 26490000 0.99597474 -0.33805137 8.0318798 9.1875008 0.020736749 26500000 0.99944538 -0.35999149 8.0228067 9.1616926 0.020711109 26510000 1.0040154 -0.34785169 8.0453168 9.2031962 0.021001 26520000 1.0104709 -0.34505072 8.0417017 9.2120635 0.019222142 26530000 0.99225508 -0.34820271 8.0307756 9.1706669 0.021462574 26540000 1.0025576 -0.34852166 8.0368297 9.1918528 0.019175713 26550000 1.0156248 -0.34751905 8.0302374 9.2058601 0.021623735 26560000 0.993827 -0.34970098 8.0379638 9.1787142 0.019672939 26570000 0.99705158 -0.34415911 8.0267013 9.1778295 0.020314558 26580000 0.99723615 -0.34320061 8.0380817 9.1904452 0.020502713 26590000 0.98829965 -0.33900411 8.0405627 9.1837206 0.021240234 26600000 1.0071102 -0.33858813 8.0283908 9.200175 0.020095873 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8.0268607 9.1900651 0.020582861 30570000 1.0012378 -0.34355951 8.0433264 9.2013324 0.020840895 30580000 1.0003857 -0.34809888 8.0408544 9.1930431 0.019017764 30590000 1.0031472 -0.34814924 8.0411027 9.1973825 0.019650704 30600000 0.98930441 -0.34658901 8.0537215 9.1908013 0.019495383 30610000 1.0085557 -0.34449292 8.0490117 9.217059 0.020175105 30620000 1.0027801 -0.35207995 8.045516 9.1973146 0.020684315 30630000 0.99271717 -0.34546245 8.0371376 9.1804622 0.020359885 30640000 0.99772991 -0.34981337 8.0428538 9.1893451 0.021809005 30650000 1.0097464 -0.34728022 8.0374099 9.2044556 0.020963168 30660000 0.9954065 -0.34884799 8.0297276 9.1736998 0.021858771 30670000 0.99053674 -0.32819534 8.0323368 9.1896584 0.019589131 30680000 0.99131992 -0.35002976 8.0357799 9.1724416 0.019350411 30690000 1.0066032 -0.35701736 8.0383532 9.1909478 0.021978772 30700000 1.0063154 -0.35299265 8.0453948 9.2015826 0.022315438 30710000 0.99890267 -0.34176566 8.0357358 9.1920336 0.022065559 30720000 1.0086076 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0.98555254 -0.34375101 8.0365662 9.1708573 0.019213794 30890000 0.9872149 -0.34917876 8.0478767 9.1792331 0.020286137 30900000 0.99708483 -0.35118929 8.0316202 9.1757682 0.019748007 30910000 0.99148338 -0.35183563 8.0395337 9.1746347 0.019733612 30920000 0.98903889 -0.34712567 8.0446589 9.1808039 0.021397887 30930000 1.0197174 -0.34412232 8.0459189 9.231076 0.021782964 30940000 1.0089552 -0.33705764 8.0334294 9.2095111 0.020514655 30950000 0.99737051 -0.35002218 8.0357555 9.181499 0.022119914 30960000 0.98395227 -0.3509009 8.050498 9.1752393 0.019756103 30970000 0.973831 -0.34853822 8.0286384 9.1405634 0.018820762 30980000 0.99719572 -0.35037141 8.0403846 9.1855167 0.02186197 30990000 0.99313708 -0.34985466 8.0418282 9.1813903 0.019490833 31000000 1.0033263 -0.35258992 8.0311503 9.183258 0.019208052 Loop time of 2401.42 on 4 procs for 5000000 steps with 5157 atoms Performance: 899466.758 tau/day, 2082.099 timesteps/s 99.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.03 | 155.3 | 197.28 | 328.3 | 6.47 Bond | 0.80381 | 59.315 | 126.59 | 763.1 | 2.47 Neigh | 926.17 | 928.11 | 931.17 | 6.2 | 38.65 Comm | 105.27 | 204.92 | 312.04 | 646.7 | 8.53 Output | 18.631 | 23.381 | 27.416 | 65.1 | 0.97 Modify | 957.62 | 967.14 | 981.05 | 29.1 | 40.27 Other | | 63.25 | | | 2.63 Nlocal: 1289.25 ave 1877 max 803 min Histogram: 2 0 0 0 0 0 0 1 0 1 Nghost: 50.7500 ave 79 max 40 min Histogram: 3 0 0 0 0 0 0 0 0 1 Neighs: 1105.75 ave 1301 max 906 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 4423 Ave neighs/atom = 0.85766919 Ave special neighs/atom = 0.77525693 Neighbor list builds = 1015897 Dangerous builds = 0 Setting up Verlet run ... Unit style : lj Current step : 31000000 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 5.661 | 6.216 | 6.771 Mbytes Step Temp E_pair E_mol TotEng Press 31000000 1.0033263 -0.35258992 8.0311503 9.183258 0.019208052 31010000 1.0111906 -0.35673558 8.0372768 9.197033 0.021813145 31020000 0.98396618 -0.35597176 8.0420444 9.1617357 0.0195227 31030000 1.0077053 -0.34258998 8.0263169 9.1949918 0.021467451 31040000 1.0066981 -0.34450911 8.0415379 9.2067831 0.020565289 31050000 1.012804 -0.33580188 8.0483998 9.2315093 0.021725818 31060000 1.0032894 -0.3464984 8.0473984 9.2055423 0.022479714 31070000 0.98898418 -0.35490698 8.0228428 9.1511244 0.020127215 31080000 1.0126249 -0.34523647 8.0317288 9.2051352 0.020856973 31090000 0.99017656 -0.3513057 8.0367693 9.1704405 0.019063042 31100000 0.99662423 -0.33945397 8.0370063 9.1921988 0.021729277 31110000 1.0082036 -0.35552967 8.0382227 9.1947052 0.020814027 31120000 1.0266701 -0.35585567 8.0455774 9.2294283 0.020036396 31130000 0.99727299 -0.33614056 8.0390867 9.1985655 0.02008802 31140000 0.99508119 -0.33871751 8.0381504 9.1917653 0.020109166 31150000 1.0046172 -0.33918357 8.0381549 9.2056049 0.019496149 31160000 1.0050498 -0.34227805 8.039954 9.2049582 0.020739311 31170000 1.0106722 -0.34561156 8.0437925 9.2138952 0.019041734 31180000 0.99330203 -0.33767548 8.0374665 9.1894552 0.021236749 31190000 0.9863801 -0.34284353 8.0441617 9.1806014 0.021075498 31200000 1.0118413 -0.339137 8.0297612 9.2080918 0.020036959 31210000 1.0074537 -0.3536336 8.0352829 9.1925368 0.01861753 31220000 1.0241096 -0.36051187 8.0191914 9.194546 0.021817423 31230000 1.0157697 -0.34232678 8.0391292 9.2201614 0.02034757 31240000 1.0002781 -0.35558829 8.0260459 9.1705839 0.019898862 31250000 0.9791232 -0.35303395 8.0449169 9.1602829 0.02076192 31260000 1.0035129 -0.34908535 8.032893 9.1887851 0.020732362 31270000 0.99846324 -0.33683102 8.0421401 9.2027136 0.019730818 31280000 1.0049761 -0.35193521 8.0405064 9.195743 0.022654417 31290000 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31450000 0.99620725 -0.34931933 8.0452594 9.1899612 0.022396483 31460000 0.99403498 -0.35221844 8.0367758 9.1753207 0.020149787 31470000 0.99181265 -0.35330769 8.0352433 9.1693661 0.021648159 31480000 1.0009126 -0.35154043 8.0461561 9.1956935 0.01872185 31490000 1.0016112 -0.35068108 8.0371941 9.1886386 0.020464724 31500000 0.99664452 -0.34502654 8.0368121 9.1864624 0.020017413 31510000 1.0090807 -0.33993146 8.0346713 9.2080674 0.020962569 31520000 1.0032774 -0.3407473 8.0489609 9.2128379 0.020290926 31530000 1.0013421 -0.33866491 8.0419805 9.2050374 0.020538288 31540000 0.99238605 -0.35162074 8.0314796 9.1681492 0.020768228 31550000 0.98599185 -0.36317933 8.0401037 9.1556254 0.019915581 31560000 0.99949919 -0.36404929 8.0379904 9.1728992 0.018887409 31570000 0.99824981 -0.34838471 8.0347897 9.1834893 0.020568784 31580000 1.0061067 -0.34632071 8.0236827 9.1862294 0.021123843 31590000 1.0140108 -0.34847915 8.048856 9.2210981 0.019973901 31600000 1.0037802 -0.36244561 8.0330697 9.1760025 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9.1866982 0.019514269 35730000 0.98357552 -0.35016314 8.0400014 9.1649155 0.021646023 35740000 0.98818694 -0.35383573 8.0342199 9.1623771 0.02133914 35750000 1.0021121 -0.3312326 8.0408245 9.2124686 0.021050165 35760000 1.000145 -0.34282422 8.0533082 9.2104106 0.020382585 35770000 1.0049738 -0.35392024 8.0291405 9.1823886 0.01989336 35780000 0.96107595 -0.3549551 8.0416421 9.1280214 0.021312898 35790000 1.0030265 -0.35040351 8.0435591 9.1974036 0.019978314 35800000 1.0268649 -0.35130959 8.0422408 9.2309299 0.021007656 35810000 0.99962324 -0.34800137 8.0310372 9.1821799 0.019264828 35820000 1.008734 -0.36697027 8.038885 9.1847224 0.020702234 35830000 1.0093076 -0.35942861 8.0399304 9.1941696 0.022058358 35840000 1.0145109 -0.35547635 8.0357524 9.2017473 0.02101934 35850000 0.9834522 -0.3513484 8.0438045 9.1673484 0.021414193 35860000 0.98401744 -0.34143296 8.032228 9.166535 0.020545148 35870000 1.0083766 -0.34652893 8.0272598 9.1930025 0.021141108 35880000 1.0126241 -0.34921355 8.0329618 9.2023899 0.020871739 35890000 1.0024517 -0.35101525 8.0283303 9.180701 0.020624752 35900000 0.99790098 -0.36176062 8.0451327 9.1799333 0.019367732 35910000 1.0022162 -0.35549491 8.0330357 9.1805737 0.019058479 35920000 0.99224867 -0.35520682 8.0327596 9.1656372 0.020085547 35930000 1.0126599 -0.33821435 8.03491 9.2153909 0.020559733 35940000 1.0065111 -0.35527223 8.0360929 9.1902946 0.020988299 35950000 0.9970024 -0.35560656 8.0394303 9.1790373 0.01978035 35960000 1.016287 -0.33961723 8.0419491 9.2264668 0.021131393 35970000 0.99170894 -0.34594984 8.0357687 9.1770938 0.020985109 35980000 0.98248135 -0.34010921 8.0267487 9.1600757 0.020186383 35990000 1.0112582 -0.35049096 8.0346999 9.200802 0.020587619 36000000 0.9941124 -0.33665308 8.0382738 9.1925001 0.021171433 Loop time of 2421.51 on 4 procs for 5000000 steps with 5157 atoms Performance: 892003.768 tau/day, 2064.824 timesteps/s 99.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.8 | 155.19 | 198.24 | 329.5 | 6.41 Bond | 0.80931 | 59.348 | 128.16 | 765.1 | 2.45 Neigh | 936.34 | 938.46 | 941.55 | 6.3 | 38.76 Comm | 106.34 | 207.35 | 316.21 | 638.5 | 8.56 Output | 18.581 | 23.278 | 27.315 | 64.8 | 0.96 Modify | 962.42 | 973.71 | 991.7 | 36.2 | 40.21 Other | | 64.18 | | | 2.65 Nlocal: 1289.25 ave 1795 max 813 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 51.5000 ave 79 max 33 min Histogram: 1 1 0 0 1 0 0 0 0 1 Neighs: 1112.50 ave 1320 max 918 min Histogram: 2 0 0 0 0 0 0 0 1 1 Total # of neighbors = 4450 Ave neighs/atom = 0.86290479 Ave special neighs/atom = 0.77525693 Neighbor list builds = 1016264 Dangerous builds = 0 Setting up Verlet run ... Unit style : lj Current step : 36000000 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 5.658 | 6.213 | 6.768 Mbytes Step Temp E_pair E_mol TotEng Press 36000000 0.9941124 -0.33665308 8.0382738 9.1925001 0.021171433 36010000 1.0063836 -0.36116723 8.0340103 9.1821258 0.022170699 36020000 1.0046513 -0.34777056 8.0495606 9.2084747 0.020348415 36030000 1.0026398 -0.346375 8.0264425 9.1837355 0.019962994 36040000 1.0122042 -0.33477598 8.0336989 9.2169348 0.020318492 36050000 0.99447422 -0.34832305 8.0352664 9.1783655 0.020075534 36060000 0.99148996 -0.33980297 8.0434281 9.1905717 0.021181125 36070000 1.00508 -0.35406366 8.0248323 9.1780963 0.020768538 36080000 1.005794 -0.35273892 8.0361281 9.1917877 0.020516414 36090000 0.99183668 -0.34710254 8.039769 9.1801329 0.020739787 36100000 0.99367489 -0.36333591 8.0473398 9.1742272 0.021133283 36110000 0.98812268 -0.34002973 8.0377677 9.1796345 0.019556945 36120000 0.99133088 -0.3524451 8.0392926 9.1735555 0.020191663 36130000 1.0090245 -0.34066165 8.0498796 9.2224612 0.019734566 36140000 1.0131695 -0.3601901 8.0385821 9.1978516 0.020164797 36150000 0.99653258 -0.34708848 8.040214 9.1876346 0.021335583 36160000 0.98202855 -0.35718093 8.0521313 9.1677076 0.020191272 36170000 0.99701781 -0.36184825 8.0190481 9.1524365 0.020441677 36180000 0.98646729 -0.3378539 8.0315816 9.1731417 0.020340776 36190000 0.99696017 -0.35415539 8.0316013 9.1725962 0.019793094 36200000 1.005611 -0.34931622 8.0323957 9.1912034 0.021334135 36210000 0.99306263 -0.33462549 8.0351612 9.1898408 0.01936429 36220000 1.0017415 -0.35127471 8.0332972 9.1843434 0.020573524 36230000 0.99360037 -0.34766234 8.0324819 9.1749311 0.020844899 36240000 0.98357574 -0.33935538 8.0327077 9.1684298 0.020555813 36250000 0.9953527 -0.34842482 8.0283043 9.172619 0.021010612 36260000 0.98323739 -0.36516079 8.0388201 9.1482294 0.020728094 36270000 0.99193105 -0.33790818 8.0327567 9.1824566 0.021387148 36280000 1.0096871 -0.3462292 8.0463311 9.214339 0.021151386 36290000 1.0010025 -0.36143763 8.033096 9.1728709 0.019633853 36300000 1.0128554 -0.34138532 8.0396482 9.2172513 0.022126215 36310000 1.0039162 -0.33861854 8.0409563 9.20792 0.021277665 36320000 0.99826502 -0.35497315 8.0364733 9.1786073 0.019893012 36330000 1.0061693 -0.35853844 8.0328019 9.1832246 0.022119882 36340000 1.016765 -0.33043852 8.0306361 9.2250493 0.021244944 36350000 1.0015263 -0.34419236 8.0452414 9.2030472 0.020741194 36360000 0.99430244 -0.35924906 8.0383189 9.1702343 0.019764238 36370000 0.99894094 -0.36431792 8.0350511 9.168854 0.01935449 36380000 0.98424525 -0.3530876 8.0351765 9.1581705 0.020097559 36390000 1.0153904 -0.33962008 8.0412341 9.2244043 0.019786369 36400000 1.0074616 -0.35105506 8.0334438 9.1932881 0.021392737 36410000 0.99158214 -0.33934253 8.0285092 9.1762514 0.019659823 36420000 1.014163 -0.36020909 8.044019 9.2047595 0.021706547 36430000 0.99626494 -0.35243152 8.0399477 9.1816238 0.021329081 36440000 0.99337004 -0.3500679 8.0265144 9.1662126 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40880000 0.99591214 -0.35170934 8.0497441 9.1916133 0.021103775 40890000 0.97353656 -0.342183 8.0310242 9.1488628 0.022302635 40900000 0.99913355 -0.3504146 8.0301538 9.1781489 0.021164501 40910000 0.98983019 -0.35471337 8.0344426 9.1641866 0.020325278 40920000 0.98780294 -0.33707795 8.036253 9.1805921 0.020555193 40930000 0.98565032 -0.35486821 8.0414642 9.1647848 0.020769579 40940000 1.0275994 -0.34590233 8.0387872 9.2339851 0.020594344 40950000 1.0064097 -0.34401952 8.0319928 9.1972952 0.021310181 40960000 0.99412909 -0.35558556 8.0475609 9.1828798 0.020374837 40970000 0.98682302 -0.37034531 8.0433822 9.1529844 0.020319152 40980000 0.99884303 -0.34268738 8.0363314 9.1916181 0.020014565 40990000 0.99626777 -0.33724294 8.0414303 9.1982992 0.021148777 41000000 0.99617093 -0.36150097 8.0392541 9.1717198 0.019901554 Loop time of 2375.08 on 4 procs for 5000000 steps with 5157 atoms Performance: 909443.219 tau/day, 2105.193 timesteps/s 99.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.53 | 155.27 | 200.28 | 332.4 | 6.54 Bond | 0.79204 | 60.104 | 120.65 | 764.5 | 2.53 Neigh | 916.24 | 917.94 | 920.68 | 5.6 | 38.65 Comm | 96.319 | 197.74 | 294.07 | 685.0 | 8.33 Output | 18.581 | 23.428 | 27.448 | 65.7 | 0.99 Modify | 954.28 | 959.04 | 962.69 | 11.0 | 40.38 Other | | 61.55 | | | 2.59 Nlocal: 1289.25 ave 1814 max 796 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 46.7500 ave 59 max 36 min Histogram: 1 1 0 0 0 0 1 0 0 1 Neighs: 1154.25 ave 1381 max 885 min Histogram: 1 0 1 0 0 0 0 0 0 2 Total # of neighbors = 4617 Ave neighs/atom = 0.89528796 Ave special neighs/atom = 0.77525693 Neighbor list builds = 1016086 Dangerous builds = 0 Setting up Verlet run ... Unit style : lj Current step : 41000000 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 5.659 | 6.213 | 6.769 Mbytes Step Temp E_pair E_mol TotEng Press 41000000 0.99617093 -0.36150097 8.0392541 9.1717198 0.019901554 41010000 0.98765108 -0.35274147 8.03771 9.1661579 0.020317072 41020000 0.9745423 -0.34761957 8.032042 9.1459524 0.020226518 41030000 0.98343053 -0.34559211 8.0452492 9.1745168 0.020222882 41040000 1.0049547 -0.33601914 8.0247716 9.1958922 0.020889697 41050000 1.0138949 -0.35605001 8.0488094 9.2133068 0.020874861 41060000 0.99328785 -0.35738755 8.0349614 9.1672167 0.019443397 41070000 0.99825096 -0.34932042 8.0303317 9.1780974 0.01992098 41080000 0.99469997 -0.36598309 8.0333416 9.1591192 0.02128556 41090000 0.98831237 -0.35381346 8.0326587 9.1610263 0.020774622 41100000 0.98474261 -0.3397071 8.0295569 9.1666773 0.0213016 41110000 1.0064454 -0.35005798 8.0332187 9.192536 0.019150662 41120000 0.99351953 -0.36012129 8.0395948 9.1694638 0.021140903 41130000 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-0.35264387 8.0433356 9.1935679 0.02101693 45890000 1.0052051 -0.3589223 8.032513 9.1811059 0.019331836 45900000 0.99486815 -0.35977627 8.0390343 9.1712709 0.021000024 45910000 0.99314257 -0.33890322 8.0285718 9.1790935 0.021784678 45920000 0.99536037 -0.35745956 8.0497376 9.1850291 0.020669037 45930000 1.0012483 -0.34321966 8.0396546 9.198016 0.02083603 45940000 0.99308593 -0.33829053 8.0367444 9.1877939 0.020512845 45950000 1.0068804 -0.34678632 8.0241472 9.1873887 0.021250833 45960000 0.99054676 -0.35514073 8.0372758 9.1676671 0.02082234 45970000 1.0065507 -0.35032574 8.0394532 9.1986608 0.019397524 45980000 1.0176649 -0.35652147 8.0399316 9.2096114 0.021237109 45990000 0.9908689 -0.35362887 8.0445786 9.1769649 0.020087952 46000000 0.99148605 -0.34934872 8.0331449 9.1707369 0.019163444 Loop time of 2408.21 on 4 procs for 5000000 steps with 5157 atoms Performance: 896929.899 tau/day, 2076.227 timesteps/s 99.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.34 | 155.01 | 195.4 | 321.5 | 6.44 Bond | 0.788 | 68.325 | 136 | 816.0 | 2.84 Neigh | 916.87 | 918.3 | 921.07 | 5.6 | 38.13 Comm | 105.01 | 207.14 | 313.53 | 703.1 | 8.60 Output | 18.577 | 23.356 | 27.361 | 65.1 | 0.97 Modify | 969 | 973.36 | 976.07 | 8.7 | 40.42 Other | | 62.72 | | | 2.60 Nlocal: 1289.25 ave 1796 max 814 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 56.0000 ave 78 max 36 min Histogram: 1 1 0 0 0 0 0 1 0 1 Neighs: 1124.75 ave 1316 max 913 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 4499 Ave neighs/atom = 0.87240644 Ave special neighs/atom = 0.77525693 Neighbor list builds = 1016225 Dangerous builds = 0 Setting up Verlet run ... Unit style : lj Current step : 46000000 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 5.658 | 6.213 | 6.768 Mbytes Step Temp E_pair E_mol TotEng Press 46000000 0.99148605 -0.34934872 8.0331449 9.1707369 0.019163444 46010000 0.99775583 -0.36276114 8.0350281 9.1686104 0.021998052 46020000 1.0010845 -0.34616844 8.0417611 9.1969282 0.021435874 46030000 0.99344131 -0.33738652 8.0414028 9.1938893 0.020717154 46040000 1.0001774 -0.34709957 8.0409896 9.1938652 0.021728619 46050000 0.98111637 -0.35932068 8.0338434 9.1459119 0.020040499 46060000 0.99704676 -0.35730881 8.0345767 9.172548 0.021322142 46070000 0.9924912 -0.35881625 8.036463 9.1660948 0.020779811 46080000 0.98129261 -0.35475744 8.0350202 9.1519162 0.020534552 46090000 1.0018696 -0.35750767 8.038272 9.1832772 0.020138214 46100000 0.98562907 -0.34906596 8.037606 9.166697 0.019758574 46110000 0.99201067 -0.3464789 8.0242741 9.1655227 0.020367716 46120000 0.97391105 -0.34673285 8.0288769 9.1427274 0.01987008 46130000 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0.021552861 46290000 0.99332501 -0.34260263 8.0434334 9.1905294 0.020394789 46300000 1.0002009 -0.36199341 8.0454668 9.1834838 0.020227686 46310000 0.98948844 -0.34697418 8.0329723 9.169943 0.020956636 46320000 1.0083679 -0.34234617 8.0302427 9.2001551 0.021269657 46330000 1.0178128 -0.35002707 8.0389134 9.2153094 0.020179621 46340000 0.97783787 -0.34551078 8.0349257 9.1558873 0.021052886 46350000 0.99622676 -0.36631812 8.0299546 9.1576868 0.020989553 46360000 0.98813504 -0.34318188 8.0389303 9.1776636 0.020279634 46370000 1.0170012 -0.34322186 8.0413867 9.2233708 0.020348015 46380000 0.96739643 -0.34222363 8.042698 9.1512877 0.02154474 46390000 0.99736514 -0.34388589 8.0308337 9.1827054 0.019820917 46400000 0.99833889 -0.34891724 8.0400126 9.1883133 0.021536553 46410000 0.98315508 -0.35486103 8.0363826 9.1559682 0.020653966 46420000 0.99686269 -0.35738907 8.0341994 9.1718144 0.022588002 46430000 0.99550576 -0.34250147 8.0422681 9.1927357 0.020376225 46440000 0.98934688 -0.35797488 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-0.35295571 8.0430663 9.1913492 0.021791277 50880000 0.99585849 -0.35808316 8.0352886 9.1707035 0.020631399 50890000 1.00053 -0.35386764 8.0355275 9.1821638 0.021887789 50900000 0.99384745 -0.34431554 8.0236923 9.1698588 0.020255024 50910000 0.9746734 -0.35556132 8.0423726 9.1485379 0.02059298 50920000 1.007917 -0.35437001 8.044356 9.2015683 0.020459993 50930000 1.0022838 -0.34458944 8.0367258 9.1952706 0.021900478 50940000 0.99566576 -0.34817646 8.0323334 9.177366 0.02064025 50950000 1.0116036 -0.33852185 8.0318433 9.2104326 0.019306158 50960000 1.0078962 -0.34867257 8.0435914 9.2064699 0.021863592 50970000 0.99190692 -0.33768274 8.0395213 9.1894105 0.019631177 50980000 0.99976768 -0.36745298 8.0395135 9.1714212 0.021099597 50990000 0.99282945 -0.34408607 8.0393144 9.1841837 0.020014408 51000000 0.99323601 -0.3619436 8.0457406 9.1733622 0.020683661 Loop time of 2416.71 on 4 procs for 5000000 steps with 5157 atoms Performance: 893777.047 tau/day, 2068.928 timesteps/s 99.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.01 | 154.44 | 198.24 | 322.7 | 6.39 Bond | 0.75365 | 68.153 | 143.08 | 818.9 | 2.82 Neigh | 928.32 | 930.43 | 933.6 | 6.4 | 38.50 Comm | 89.378 | 202.09 | 311.56 | 716.0 | 8.36 Output | 18.517 | 23.31 | 27.288 | 65.1 | 0.96 Modify | 966.45 | 976.32 | 988.57 | 25.5 | 40.40 Other | | 61.97 | | | 2.56 Nlocal: 1289.25 ave 1865 max 808 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 60.5000 ave 101 max 29 min Histogram: 2 0 0 0 0 0 0 1 0 1 Neighs: 1143.25 ave 1408 max 937 min Histogram: 2 0 0 0 0 0 1 0 0 1 Total # of neighbors = 4573 Ave neighs/atom = 0.88675587 Ave special neighs/atom = 0.77525693 Neighbor list builds = 1016003 Dangerous builds = 0 Setting up Verlet run ... Unit style : lj Current step : 51000000 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 5.660 | 6.215 | 6.771 Mbytes Step Temp E_pair E_mol TotEng Press 51000000 0.99323601 -0.3619436 8.0457406 9.1733622 0.020683661 51010000 1.0111724 -0.34953789 8.03058 9.1975066 0.021378618 51020000 0.98262951 -0.34721471 8.0350697 9.1615135 0.020506076 51030000 0.99339641 -0.36230397 8.036542 9.1640437 0.019856265 51040000 0.99451589 -0.34907392 8.0325671 9.1749777 0.018866188 51050000 1.0123729 -0.33144195 8.0330072 9.21983 0.020730833 51060000 0.99699921 -0.35505545 8.0395328 9.1796861 0.021038184 51070000 1.0091671 -0.3637358 8.0296121 9.1793334 0.020162061 51080000 1.0094992 -0.34676516 8.0350925 9.2022826 0.020628617 51090000 0.99755373 -0.35354917 8.0369003 9.1793916 0.020212186 51100000 1.0157374 -0.35561845 8.0375047 9.205197 0.020861791 51110000 1.0150663 -0.36010266 8.0362181 9.1984197 0.019770037 51120000 1.0137742 -0.33922372 8.0479064 9.2290491 0.020421268 51130000 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55720000 0.99651714 -0.35437551 8.0414531 9.1815634 0.019765198 55730000 0.97656776 -0.3487275 8.0460764 9.1619165 0.020241246 55740000 0.99131075 -0.33119658 8.0379982 9.1934794 0.021671222 55750000 0.98001881 -0.34665356 8.0347972 9.1578868 0.020489053 55760000 1.004989 -0.35340835 8.0330302 9.1868131 0.02099708 55770000 1.0018475 -0.33310845 8.0408488 9.2102202 0.021155693 55780000 1.0051832 -0.34248149 8.0313399 9.1963408 0.020812054 55790000 1.0017483 -0.34684382 8.0402326 9.1957198 0.020485962 55800000 0.99208947 -0.3485825 8.0454092 9.1846723 0.019999759 55810000 1.0010677 -0.35025319 8.0404877 9.1915448 0.019536204 55820000 1.0043631 -0.35723435 8.0247006 9.1737187 0.021005913 55830000 0.99459624 -0.35738754 8.0372991 9.1715167 0.019598254 55840000 0.99526437 -0.33510531 8.0469635 9.2044653 0.020284551 55850000 1.0181914 -0.34054169 8.0340589 9.2205082 0.020677946 55860000 0.99975647 -0.34258025 8.0416426 9.1984063 0.020350691 55870000 0.99184017 -0.35712007 8.0415675 9.1719192 0.019941558 55880000 0.99989847 -0.34702161 8.0358011 9.1883363 0.021150612 55890000 0.99248992 -0.35320885 8.0340691 9.1693065 0.020705671 55900000 1.014747 -0.34432028 8.032808 9.210313 0.020775157 55910000 1.0088899 -0.34977879 8.032652 9.1959147 0.022048758 55920000 0.99634542 -0.34796038 8.0376413 9.1839093 0.021000272 55930000 1.0023461 -0.34103322 8.0432136 9.205408 0.021980785 55940000 1.0038907 -0.34358189 8.0386242 9.2005864 0.018882548 55950000 1.0048089 -0.34919146 8.0293877 9.1871174 0.021527112 55960000 0.99063324 -0.34958435 8.0287334 9.1648107 0.021846788 55970000 0.99774755 -0.35110282 8.0284514 9.1736797 0.021098489 55980000 1.0022558 -0.34666564 8.0410292 9.1974557 0.020945115 55990000 0.98002494 -0.35514132 8.0401993 9.1548104 0.021033932 56000000 0.99746157 -0.35557333 8.0505025 9.1908314 0.021495682 Loop time of 2439.92 on 4 procs for 5000000 steps with 5157 atoms Performance: 885276.614 tau/day, 2049.251 timesteps/s 98.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.53 | 154.45 | 197.32 | 317.7 | 6.33 Bond | 0.78107 | 68.34 | 142.45 | 819.0 | 2.80 Neigh | 946.06 | 948.4 | 951.76 | 6.7 | 38.87 Comm | 94.048 | 204.92 | 312.3 | 707.0 | 8.40 Output | 18.919 | 23.852 | 27.825 | 65.6 | 0.98 Modify | 967.98 | 976.16 | 986.57 | 21.5 | 40.01 Other | | 63.8 | | | 2.61 Nlocal: 1289.25 ave 1775 max 800 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 43.5000 ave 56 max 35 min Histogram: 1 1 0 0 1 0 0 0 0 1 Neighs: 1144.25 ave 1365 max 904 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 4577 Ave neighs/atom = 0.88753151 Ave special neighs/atom = 0.77525693 Neighbor list builds = 1016098 Dangerous builds = 0 Setting up Verlet run ... Unit style : lj Current step : 56000000 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 5.657 | 6.212 | 6.767 Mbytes Step Temp E_pair E_mol TotEng Press 56000000 0.99746157 -0.35557333 8.0505025 9.1908314 0.021495682 56010000 1.0093558 -0.36248331 8.0393696 9.1906264 0.019603082 56020000 0.9815768 -0.34724214 8.0375056 9.1623432 0.018912722 56030000 1.0162007 -0.35417263 8.0378044 9.2076373 0.021390371 56040000 0.99017742 -0.35483259 8.0396336 9.1697791 0.021175722 56050000 1.0143018 -0.35714233 8.0332841 9.1972995 0.021370814 56060000 1.0056353 -0.3539273 8.033808 9.1880411 0.020073525 56070000 1.0006663 -0.34634256 8.040114 9.1944798 0.020797904 56080000 0.99417133 -0.35357132 8.0352693 9.1726658 0.019865778 56090000 1.0072861 -0.35356166 8.0384332 9.1955077 0.019928292 56100000 1.0149035 -0.35248229 8.029362 9.1989398 0.019701699 56110000 0.99958541 -0.35660416 8.0461788 9.188662 0.020400357 56120000 1.0066842 -0.32941262 8.0401956 9.2205164 0.01996156 56130000 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0.020993775 56450000 0.99512297 -0.33990689 8.0401497 9.1926379 0.022060209 56460000 1.0020159 -0.33924716 8.0410473 9.2045326 0.01980605 56470000 0.99984105 -0.34453936 8.0333025 9.1882339 0.020850447 56480000 1.0184222 -0.35516035 8.0281804 9.2003571 0.020389211 56490000 1.0004438 -0.3400325 8.0273823 9.1877246 0.020503068 56500000 0.97651567 -0.34452867 8.0517602 9.1717209 0.019099252 56510000 1.0063683 -0.3488945 8.0337336 9.1940989 0.0197588 56520000 0.9890093 -0.34907073 8.0421932 9.1763487 0.019985335 56530000 0.97987722 -0.33835215 8.0346291 9.1658077 0.018701994 56540000 0.982206 -0.34699116 8.0380709 9.1641031 0.021427361 56550000 0.9867954 -0.34772423 8.027281 9.1594629 0.021830506 56560000 1.0057562 -0.35417995 8.0354217 9.1895835 0.02129387 56570000 1.0024669 -0.34692619 8.034858 9.1913405 0.021801826 56580000 0.98688804 -0.34247053 8.0421534 9.1797278 0.020607815 56590000 1.0029114 -0.35992723 8.0370115 9.1811596 0.021790116 56600000 0.98874054 -0.35146375 8.0295669 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1.0233905 -0.34733747 8.038818 9.2262685 0.020153852 60890000 1.0010133 -0.33839093 8.0362045 9.1990424 0.020119654 60900000 1.0122827 -0.34712495 8.048312 9.2193167 0.02041498 60910000 1.0129854 -0.34710281 8.0409246 9.2130053 0.020560947 60920000 1.0050999 -0.35690628 8.0433622 9.1938134 0.019695838 60930000 1.0058807 -0.35697363 8.0460936 9.1976484 0.02010159 60940000 0.99160142 -0.34181565 8.0355709 9.180869 0.019988938 60950000 1.0167212 -0.34997282 8.0361974 9.2110106 0.020810953 60960000 1.0129302 -0.35444196 8.0423713 9.20703 0.020601215 60970000 0.98633264 -0.35377682 8.0467016 9.1721368 0.020272493 60980000 0.98848485 -0.35869554 8.0448867 9.1686309 0.019457145 60990000 0.98228795 -0.34157448 8.0377094 9.1692811 0.019965351 61000000 0.99445367 -0.34356746 8.0301703 9.1779941 0.021423289 Loop time of 2427.8 on 4 procs for 5000000 steps with 5157 atoms Performance: 889695.394 tau/day, 2059.480 timesteps/s 99.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.39 | 153.88 | 193.76 | 315.6 | 6.34 Bond | 0.75952 | 68.304 | 137.22 | 817.2 | 2.81 Neigh | 949.54 | 951.38 | 954.88 | 6.9 | 39.19 Comm | 100.2 | 204.75 | 307.38 | 704.8 | 8.43 Output | 18.226 | 22.911 | 26.831 | 64.4 | 0.94 Modify | 960.53 | 964.39 | 966.73 | 7.8 | 39.72 Other | | 62.19 | | | 2.56 Nlocal: 1289.25 ave 1837 max 806 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 77.5000 ave 141 max 29 min Histogram: 2 0 0 0 0 0 1 0 0 1 Neighs: 1124.25 ave 1359 max 854 min Histogram: 1 0 1 0 0 0 0 0 0 2 Total # of neighbors = 4497 Ave neighs/atom = 0.87201862 Ave special neighs/atom = 0.77525693 Neighbor list builds = 1016148 Dangerous builds = 0 Setting up Verlet run ... Unit style : lj Current step : 61000000 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 5.659 | 6.214 | 6.770 Mbytes Step Temp E_pair E_mol TotEng Press 61000000 0.99445367 -0.34356746 8.0301703 9.1779941 0.021423289 61010000 1.0004223 -0.3405188 8.026527 9.1863506 0.019740448 61020000 0.99695433 -0.34505655 8.0400884 9.1901734 0.022272546 61030000 1.0111503 -0.34187503 8.0404186 9.2149749 0.019308453 61040000 1.0024034 -0.35192029 8.0293766 9.1807699 0.020806378 61050000 0.99869828 -0.34688419 8.0370357 9.1879084 0.020789144 61060000 1.0052122 -0.3436159 8.0425747 9.2064848 0.020099941 61070000 0.99956681 -0.34509042 8.0343724 9.1883415 0.020306428 61080000 0.98388065 -0.34495575 8.0431209 9.1737 0.019298511 61090000 1.0107517 -0.34726675 8.0374404 9.2060071 0.021081916 61100000 0.99834848 -0.3515588 8.0434786 9.1891522 0.021232295 61110000 1.0099265 -0.35502191 8.0409385 9.2005126 0.021209287 61120000 1.0042302 -0.34147151 8.0360004 9.2005821 0.019122875 61130000 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0.021163976 65880000 0.99957362 -0.34190247 8.0462388 9.203406 0.01980237 65890000 1.0026063 -0.33703119 8.0348367 9.2014233 0.020411186 65900000 0.99694161 -0.35880809 8.031978 9.1682923 0.019899107 65910000 1.0090803 -0.3357598 8.0463794 9.2239465 0.01999579 65920000 1.0055635 -0.34714905 8.0356872 9.1965909 0.021860737 65930000 0.99715009 -0.35630873 8.0314648 9.1705912 0.020032268 65940000 1.0007836 -0.35168119 8.0232573 9.1724604 0.022117125 65950000 1.0093097 -0.36618553 8.0471015 9.1945869 0.020790861 65960000 1.0119525 -0.34444187 8.0447839 9.2179765 0.02041415 65970000 1.007576 -0.35454489 8.0209117 9.1774378 0.020092582 65980000 1.0017284 -0.34346789 8.035461 9.1942944 0.020978245 65990000 1.0039491 -0.35636716 8.0470237 9.1962882 0.019841154 66000000 0.99321298 -0.34326713 8.0401845 9.186448 0.020764355 Loop time of 2475.91 on 4 procs for 5000000 steps with 5157 atoms Performance: 872404.952 tau/day, 2019.456 timesteps/s 98.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.49 | 153.76 | 194.56 | 314.7 | 6.21 Bond | 0.77279 | 68.401 | 137.63 | 817.7 | 2.76 Neigh | 976.29 | 978.97 | 983.5 | 9.0 | 39.54 Comm | 111.16 | 214.72 | 313.78 | 666.4 | 8.67 Output | 18.212 | 22.913 | 26.845 | 64.6 | 0.93 Modify | 966.24 | 973.31 | 978.2 | 14.1 | 39.31 Other | | 63.83 | | | 2.58 Nlocal: 1289.25 ave 1786 max 807 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 66.7500 ave 110 max 34 min Histogram: 2 0 0 0 0 0 1 0 0 1 Neighs: 1099.25 ave 1324 max 890 min Histogram: 2 0 0 0 0 0 0 0 1 1 Total # of neighbors = 4397 Ave neighs/atom = 0.8526275 Ave special neighs/atom = 0.77525693 Neighbor list builds = 1015702 Dangerous builds = 0 Setting up Verlet run ... Unit style : lj Current step : 66000000 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 5.657 | 6.213 | 6.768 Mbytes Step Temp E_pair E_mol TotEng Press 66000000 0.99321298 -0.34326713 8.0401845 9.186448 0.020764355 66010000 1.00655 -0.36142927 8.0559199 9.2040229 0.020406492 66020000 0.99953097 -0.35236888 8.044386 9.1910229 0.020561749 66030000 0.98581505 -0.347026 8.0368478 9.1682576 0.020436621 66040000 1.0177571 -0.3651222 8.0327189 9.1939363 0.021149036 66050000 0.99634274 -0.34240989 8.041518 9.1933324 0.021950859 66060000 1.0003352 -0.34706789 8.0257069 9.1788509 0.02080985 66070000 0.99958792 -0.33980741 8.0369302 9.1962139 0.019328173 66080000 0.98417861 -0.35572577 8.0376065 9.1578623 0.020373142 66090000 1.0119398 -0.34308811 8.0362389 9.2107663 0.020526602 66100000 1.0137805 -0.34594911 8.0361241 9.2105509 0.019822993 66110000 0.99538054 -0.35470338 8.023145 9.1612229 0.02080478 66120000 0.99445735 -0.34169098 8.0240401 9.1737459 0.02064829 66130000 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70720000 0.99108673 -0.34516089 8.0362483 9.1774292 0.021035678 70730000 1.0140346 -0.35167861 8.0421989 9.2112773 0.018768202 70740000 1.0090871 -0.3404584 8.0461041 9.2189829 0.020452993 70750000 0.98795114 -0.34360653 8.0347135 9.1727463 0.020900616 70760000 0.99412156 -0.33610959 8.0427146 9.1974982 0.020955671 70770000 1.0101881 -0.34444466 8.0367034 9.2072471 0.020924991 70780000 1.0006503 -0.34979783 8.0425931 9.1934797 0.02062736 70790000 1.0124292 -0.34385618 8.0352626 9.2097557 0.021460554 70800000 0.99835261 -0.35679511 8.0378708 9.1783142 0.01975998 70810000 1.0057788 -0.33911118 8.0330398 9.2023044 0.019524217 70820000 1.0021652 -0.33111655 8.040317 9.2121568 0.020206967 70830000 1.0230911 -0.35471345 8.0483102 9.2279358 0.019822147 70840000 1.0073847 -0.34169895 8.0286213 9.1977064 0.020892941 70850000 1.0040125 -0.35728978 8.0285954 9.1770323 0.021824438 70860000 1.0030035 -0.33475735 8.0482896 9.2177458 0.020965324 70870000 1.0245871 -0.35149831 8.0357777 9.2208621 0.021418623 70880000 1.0071271 -0.3621916 8.0469618 9.1951679 0.019822931 70890000 0.98025916 -0.35381388 8.0426901 9.1589798 0.020209169 70900000 1.0094086 -0.36308966 8.0438991 9.1946287 0.020907258 70910000 1.0187987 -0.36016446 8.0436954 9.2114326 0.022295074 70920000 1.0067028 -0.33696546 8.0483331 9.221129 0.019753457 70930000 0.98803927 -0.35360767 8.0461673 9.1743312 0.020685683 70940000 1.007336 -0.33962596 8.0441386 9.2152237 0.022488533 70950000 1.0308179 -0.35280339 8.0334406 9.2265642 0.020171538 70960000 0.99407559 -0.33110523 8.0314003 9.1911193 0.020914263 70970000 0.99654646 -0.35337775 8.0346936 9.1758457 0.019323409 70980000 1.0187166 -0.35183907 8.0446843 9.2206238 0.019500119 70990000 1.0042599 -0.33689138 8.0268449 9.1960513 0.02067334 71000000 1.0090851 -0.35179386 8.0380193 9.1995596 0.020407825 Loop time of 2483.37 on 4 procs for 5000000 steps with 5157 atoms Performance: 869787.214 tau/day, 2013.396 timesteps/s 99.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.6 | 153.17 | 191.47 | 309.4 | 6.17 Bond | 0.76067 | 68.35 | 136.38 | 817.4 | 2.75 Neigh | 989.91 | 992.57 | 996.67 | 8.2 | 39.97 Comm | 112.93 | 211.89 | 313.03 | 665.1 | 8.53 Output | 18.272 | 22.939 | 26.866 | 64.3 | 0.92 Modify | 963.89 | 971.25 | 976.99 | 15.2 | 39.11 Other | | 63.2 | | | 2.54 Nlocal: 1289.25 ave 1901 max 799 min Histogram: 2 0 0 0 0 0 0 1 0 1 Nghost: 61.5000 ave 105 max 31 min Histogram: 2 0 0 0 0 1 0 0 0 1 Neighs: 1136.50 ave 1459 max 895 min Histogram: 1 1 0 0 0 1 0 0 0 1 Total # of neighbors = 4546 Ave neighs/atom = 0.88152026 Ave special neighs/atom = 0.77525693 Neighbor list builds = 1016333 Dangerous builds = 0 System init for write_data ... WARNING: Not all mixed pair coeffs generated from mixing. Use write_data with 'pair ij' option to store all pair coeffs. (src/write_data.cpp:312) System init for write_restart ... Total wall time: 9:33:45 WARNING: FENE bond too long: 80 1526 1527 1.4258693123489214 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 81 1526 1527 1.4340660759981192 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 82 1526 1527 1.4420478433393802 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 83 1526 1527 1.4498024557338627 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 84 1526 1527 1.4573272913563398 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 85 1526 1527 1.464613106736595 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 86 1526 1527 1.4716602908636627 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 87 1526 1527 1.4784331887420978 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 88 1526 1527 1.4849489432951537 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 89 1526 1527 1.4911669801382605 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 90 1526 1527 1.4970821772372807 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 91 1526 1527 1.5026738271216473 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 92 1526 1527 1.50792226295527 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 93 1526 1527 1.5127933380810397 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 94 1526 1527 1.517290811932623 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 95 1526 1527 1.5213289589845596 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 96 1526 1527 1.524886351355639 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 97 1526 1527 1.527981066158633 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 98 1526 1527 1.5305079266376653 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 99 1526 1527 1.5324208683010039 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 100 1526 1527 1.5337191849022194 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 101 1526 1527 1.534303876401144 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 102 1526 1527 1.5341915275036275 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 103 1526 1527 1.5328409930747111 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 104 1526 1527 1.530736059395681 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 105 1526 1527 1.5276269237453315 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 106 1526 1527 1.5236659069580356 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 107 1526 1527 1.5184303899384677 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 108 1526 1527 1.512308353994896 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 109 1526 1527 1.5052489995636587 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 110 1526 1527 1.4971900018462654 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 111 1526 1527 1.4882382689941343 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 112 1526 1527 1.4785026592902382 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 113 1526 1527 1.4680449774209243 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 114 1526 1527 1.4566618988339208 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 115 1526 1527 1.4444589881390886 (src/MOLECULE/bond_fene.cpp:88) WARNING: FENE bond too long: 116 1526 1527 1.4316619233914278 (src/MOLECULE/bond_fene.cpp:88)