LAMMPS (31 Mar 2017) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 1.82574 1.82574 1.82574 Created orthogonal box = (0 -4.56435 -0.182574) to (36.5148 41.9921 0.182574) 1 by 1 by 1 MPI processor grid Created 1020 atoms 120 atoms in group lower 120 atoms in group upper Setting atom values ... 120 settings made for type Setting atom values ... 120 settings made for type 240 atoms in group wall 780 atoms in group flow Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 27 34 1 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/2d/newton bin: standard Setting up Verlet run ... Unit style : lj Current step : 0 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 3.305 | 3.305 | 3.305 Mbytes Step Temp c_tilt E_pair TotEng Press Pxy 0 1.1937193 2.1893943 -1.4419854 -0.24943634 -0.78936698 0.014349737 1000 1.3454512 1.9300306 -1.5968842 -0.25275207 0.66766599 -0.14162185 2000 1.4040333 1.734711 -1.5341934 -0.1315366 1.0087336 0.018587507 3000 1.4356871 1.6159658 -1.5443012 -0.1100217 0.81583778 -0.16479977 4000 1.4899016 1.5528938 -1.6008688 -0.1124279 0.74618053 -0.18803519 5000 1.4896622 1.5026392 -1.4703468 0.01785496 1.3651777 0.082711677 6000 1.4819124 1.4205147 -1.5776347 -0.097175148 0.75962721 -0.015877861 7000 1.5517833 1.4217765 -1.5766902 -0.02642818 0.87002327 -0.13342671 8000 1.5502462 1.2661462 -1.4890595 0.059666872 1.3759979 -0.15353621 9000 1.5789723 1.2563551 -1.5938574 -0.016433119 0.80551438 -0.036000176 10000 1.5965279 1.1999289 -1.4848235 0.11013922 1.3750551 0.058968252 11000 1.659626 1.2161936 -1.584646 0.073352988 0.88976254 0.0010062885 12000 1.6962172 1.2116602 -1.5747279 0.11982634 0.89070922 0.036929482 13000 1.7168752 1.1698538 -1.5052117 0.20998034 1.2996121 -0.20218162 14000 1.6886846 1.1822781 -1.5819444 0.10508465 0.82706069 -0.25360569 15000 1.7165727 1.1684424 -1.5321201 0.18276965 1.1376509 0.11810967 16000 1.7204103 1.125794 -1.5750855 0.14363809 0.98268487 -0.14861255 17000 1.7735386 1.1339148 -1.582581 0.1892188 0.86646692 -0.091622508 18000 1.717469 1.0385755 -1.5100976 0.20568763 1.255478 -0.29469266 19000 1.7698415 1.0874485 -1.5621662 0.20594009 1.0347994 -0.10892005 20000 1.792444 1.0426465 -1.5044265 0.28626026 1.4323347 0.12655503 Loop time of 4.72231 on 1 procs for 20000 steps with 1020 atoms Performance: 1829613.855 tau/day, 4235.217 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1985 | 2.1985 | 2.1985 | 0.0 | 46.56 Neigh | 0.81195 | 0.81195 | 0.81195 | 0.0 | 17.19 Comm | 0.094017 | 0.094017 | 0.094017 | 0.0 | 1.99 Output | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 0.03 Modify | 1.4437 | 1.4437 | 1.4437 | 0.0 | 30.57 Other | | 0.1727 | | | 3.66 Nlocal: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 321 ave 321 max 321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7004 Ave neighs/atom = 6.86667 Neighbor list builds = 3074 Dangerous builds = 0 WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:480) Setting up Verlet run ... Unit style : lj Current step : 20000 Time step : 0.005 Per MPI rank memory allocation (min/avg/max) = 3.306 | 3.306 | 3.306 Mbytes Step Temp Pxy v_visc f_vave 20000 1.0426465 0.14355498 -2.4753354 -2.4753354 21000 1.0964446 -0.12628544 2.1775548 -0.1488903 22000 1.1035699 -0.051918757 0.89524123 0.19915355 23000 1.0545324 -0.22088448 3.8087371 1.1015494 24000 1.0020776 -0.10530795 1.8158373 1.244407 25000 1.01779 0.15096777 -2.6031549 0.60314668 26000 1.0492143 -0.19373632 3.3406181 0.99421402 27000 1.0124824 -0.065169945 1.123733 1.0104039 28000 1.0221027 -0.093268672 1.6082427 1.0768304 29000 1.0300098 -0.14538197 2.5068383 1.2198312 30000 1.0278243 0.18758708 -3.2345861 0.81488418 31000 0.98860235 -0.040703503 0.70185528 0.80546511 32000 1.0458248 -0.12608798 2.1741499 0.91074856 33000 1.0400593 0.029928731 -0.51606463 0.80883333 34000 1.0808886 -0.018013352 0.31060634 0.7756182 35000 1.0127525 0.052186318 -0.89985481 0.67090113 36000 1.0229275 -0.16299673 2.8105717 0.79676411 37000 1.0056073 -0.077278321 1.3325192 0.82652828 38000 1.0302541 -0.089846866 1.5492401 0.86456574 39000 1.0149467 0.084897885 -1.4639042 0.74814224 40000 1.0105041 0.10104809 -1.742384 0.62954575 41000 1.0531082 -0.32975815 5.6860585 0.85938724 42000 1.088088 -0.070805233 1.220903 0.87510532 43000 1.0325294 0.070126926 -1.2092068 0.78825898 44000 1.0166013 0.043256366 -0.7458746 0.72689363 45000 0.97923206 0.02951896 -0.5089989 0.67935931 46000 1.0454499 -0.31248976 5.3882977 0.85376443 47000 1.0479687 -0.061022563 1.0522192 0.8608521 48000 1.0154571 0.11138576 -1.9206377 0.76493866 49000 1.0184245 -0.11337438 1.9549277 0.80460496 50000 0.96646766 0.12726439 -2.1944348 0.70786175 51000 1.0776188 -0.18653167 3.2163874 0.78625317 52000 1.0607025 0.022681918 -0.39110697 0.75057559 53000 0.96303967 0.11933141 -2.0576455 0.66798086 54000 0.972883 -0.15435967 2.661642 0.7249426 55000 1.0182091 -0.087414187 1.5072931 0.74667456 56000 1.0838666 -0.2111217 3.6403964 0.82488326 57000 0.95154213 -0.011530231 0.19881713 0.80840783 58000 1.025379 0.13860016 -2.3898989 0.72639997 59000 0.99476351 -0.1004342 1.7317987 0.75153494 60000 0.9805793 -0.054653611 0.94239864 0.75619015 61000 0.99849109 -0.18671028 3.2194673 0.81483961 62000 1.0558855 0.041295781 -0.712068 0.77933013 63000 1.0159982 0.046261853 -0.79769857 0.74348857 64000 0.97648387 -0.1644405 2.8354669 0.78997697 65000 0.99310334 0.010319719 -0.17794412 0.76893521 66000 0.99016476 -0.076548933 1.3199422 0.78065877 67000 1.0565688 0.010895471 -0.18787188 0.76048104 68000 1.0174661 0.18176167 -3.1341379 0.68099902 69000 1.0300196 -0.10181728 1.7556474 0.70249199 70000 1.0013193 -0.0019835622 0.034202797 0.68938828 Loop time of 12.0994 on 1 procs for 50000 steps with 1020 atoms Performance: 1785206.750 tau/day, 4132.423 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7069 | 5.7069 | 5.7069 | 0.0 | 47.17 Neigh | 2.1995 | 2.1995 | 2.1995 | 0.0 | 18.18 Comm | 0.23107 | 0.23107 | 0.23107 | 0.0 | 1.91 Output | 0.004072 | 0.004072 | 0.004072 | 0.0 | 0.03 Modify | 3.5483 | 3.5483 | 3.5483 | 0.0 | 29.33 Other | | 0.4096 | | | 3.39 Nlocal: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 323 ave 323 max 323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6972 ave 6972 max 6972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6972 Ave neighs/atom = 6.83529 Neighbor list builds = 8157 Dangerous builds = 0 Total wall time: 0:00:16