LAMMPS (10 May 2010) Scanning data file ... 2 = max bonds/atom 1 = max angles/atom Reading data file ... orthogonal box = (-14.9975 -14.9525 -14.9705) to (14.9975 14.9525 14.9705) 2 by 1 by 1 processor grid 2478 atoms 1652 bonds 826 angles Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-2 neighbors 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors PPPM initialization ... G vector = 0.253711 grid = 24 20 24 stencil order = 5 RMS precision = 5.69871e-06 brick FFT buffer size/proc = 15903 5760 10044 Setting up minimization ... Memory usage per processor = 10.0962 Mbytes Step Temp fluidtco fluidtpa Press Volume PotEng KinEng TotEng E_vdwl E_coul fluidtpa fluidtco fluidtpa fluidtco fluidtpa fluidtco 0 700 700 707.88456 78657.35 26857.091 1670.0759 5168.4265 6838.5024 8635.0506 32483.815 3469.1131 3469.1131 3498.336 3498.336 -78.049679 -78.049679 100 700 700 707.88456 2373.0481 26857.091 -10002.877 5168.4265 -4834.45 2227.0789 27605.753 3469.1131 3469.1131 3498.336 3498.336 -78.049679 -78.049679 200 700 700 707.88456 2872.1053 26857.091 -10306.448 5168.4265 -5138.0218 2459.1247 27019.567 3469.1131 3469.1131 3498.336 3498.336 -78.049679 -78.049679 300 700 700 707.88456 3320.8539 26857.091 -10457.344 5168.4265 -5288.9174 2561.4102 26749.011 3469.1131 3469.1131 3498.336 3498.336 -78.049679 -78.049679 342 700 700 707.88456 3323.2969 26857.091 -10485.797 5168.4265 -5317.3708 2563.3704 26720.495 3469.1131 3469.1131 3498.336 3498.336 -78.049679 -78.049679 Loop time of 51.3616 on 2 procs for 342 steps with 2478 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 1670.07588851 -10485.7378882 -10485.7973362 Force two-norm initial, final = 71602.8 10.2637 Force max component initial, final = 41416.3 1.49233 Final line search alpha, max atom move = 0.00110737 0.00165257 Iterations, force evaluations = 342 1058 Pair time (%) = 42.0957 (81.9596) Bond time (%) = 0.254684 (0.495865) Kspce time (%) = 6.94917 (13.5299) Neigh time (%) = 0.314165 (0.611673) Comm time (%) = 1.41064 (2.74649) Outpt time (%) = 0.00090754 (0.00176696) Other time (%) = 0.336277 (0.654725) FFT time (% of Kspce) = 0.644608 (9.27604) FFT Gflps 3d (1d only) = 1.14317 2.54057 Nlocal: 1239 ave 1242 max 1236 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 12241.5 ave 12273 max 12210 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 657368 ave 657647 max 657089 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1314736 Ave neighs/atom = 530.563 Ave special neighs/atom = 2 Neighbor list builds = 8 Dangerous builds = 0 Finding SHAKE clusters ... 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 826 = # of frozen angles PPPM initialization ... G vector = 0.253711 grid = 24 20 24 stencil order = 5 RMS precision = 5.69871e-06 brick FFT buffer size/proc = 15903 5760 10044 Setting up run ... Memory usage per processor = 9.77023 Mbytes Step Temp fluidtco fluidtpa Press Volume PotEng KinEng TotEng E_vdwl E_coul fluidtpa fluidtco fluidtpa fluidtco fluidtpa fluidtco 342 1050.212 1050.212 1416.6272 -41075.002 26857.091 -11266.729 5168.4265 -6098.3028 2563.3704 26720.495 3469.1131 3469.1131 3498.336 3498.336 -78.049679 -78.049679 400 328.07873 328.07873 430.1305 -1136.8062 26857.091 -7756.8804 1614.5796 -6142.3008 1520.2409 31267.621 1041.0351 1041.0351 1074.4915 1074.4915 -31.361082 -31.361082 500 315.3499 315.3499 425.72334 -704.24885 26857.091 -7694.2117 1551.937 -6142.2747 1587.9861 31255.147 1037.8379 1037.8379 1056.0128 1056.0128 -0.98306141 -0.98306141 600 315.66212 315.66212 428.81339 -290.92718 26857.091 -7695.3016 1553.4735 -6141.8282 1652.1289 31193.177 1051.2598 1051.2598 1057.7888 1057.7888 13.283723 13.283723 700 321.37873 321.37873 426.31772 -1038.0705 26857.091 -7723.893 1581.6067 -6142.2863 1568.2385 31251.394 1024.3207 1024.3207 1072.4533 1072.4533 -9.6979732 -9.6979732 800 327.10301 327.10301 444.84646 54.105374 26857.091 -7752.2246 1609.7777 -6142.4469 1723.1954 31066.094 1127.0121 1127.0121 1060.8925 1060.8925 13.518533 13.518533 900 333.04026 333.04026 441.33994 -314.92301 26857.091 -7781.7456 1638.9968 -6142.7488 1673.9785 31087.817 1072.8853 1072.8853 1097.7731 1097.7731 -9.6384834 -9.6384834 1000 323.21652 323.21652 438.08577 -544.06802 26857.091 -7732.8827 1590.6511 -6142.2316 1617.0585 31192.246 1070.8619 1070.8619 1083.7913 1083.7913 -3.8568707 -3.8568707 1100 323.26668 323.26668 436.07995 -1125.8676 26857.091 -7732.8756 1590.8979 -6141.9777 1548.7907 31260.55 1100.7328 1100.7328 1044.0552 1044.0552 -22.813368 -22.813368