LAMMPS (10 Mar 2010) Scanning data file ... 4 = max bonds/atom 6 = max angles/atom 9 = max dihedrals/atom Reading data file ... orthogonal box = (-22 -22 -22) to (22 22 22) 2 by 2 by 2 processor grid 2750 atoms 2500 bonds 4500 angles 4500 dihedrals Finding 1-2 1-3 1-4 neighbors ... 4 = max # of 1-2 neighbors 6 = max # of 1-3 neighbors 9 = max # of 1-4 neighbors 10 = max # of special neighbors Respa levels: 0 = bond angle dihedral improper 1 = pair kspace PPPM initialization ... G vector = 0.220097 grid = 15 15 15 stencil order = 5 RMS precision = 5.21887e-06 brick FFT buffer size/proc = 2744 512 2352 Setting up run ... Memory usage per processor = 6.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 298 365.33095 57.620667 2864.8372 871.21379 85184 500 195.43691 525.55569 1935.3541 4062.368 -3650.7347 235197.47 1000 126.13037 389.01069 200.39815 1622.9522 4023.7457 119514.68 1500 276.1014 20.803411 2873.7905 5157.037 40866.162 50737.457 2000 24.981002 -225.63417 12918.992 12898.058 112402.83 35940.036 2500 87.536742 -454.1745 1535.0119 1798.1351 47405.057 32885.325 3000 132.07079 -575.67496 103.06678 609.61251 11085.881 30488.486 3500 493.18917 -612.66573 2718.8348 6147.4828 -54494.306 29145.653 4000 49.395383 -623.83939 9463.9883 9244.9069 -150125.87 28629.581 4500 55.067296 -748.946 791.24392 493.53294 -41860.811 27288.103 5000 109.36608 -804.77791 91.937928 183.33271 2659.6465 26302.597 5500 687.49273 -802.67741 7470.0393 12300.847 131910.6 25040.614 6000 14.577848 -843.0199 4304.2435 3580.678 97961.592 25065.933 6500 45.897992 -868.1059 211.83817 -280.16825 21684.971 25230.878 7000 210.80649 -869.3804 591.434 1449.454 -16650.429 25042.708 7500 333.66768 -770.96989 11031.098 12994.283 -177590.4 25508.98 8000 6.5800962 -901.69919 655.64913 -192.13112 -41885.058 24805.393 8500 85.179909 -924.4166 281.36818 54.936774 -24188.182 24514.488 9000 2147.3667 -947.25021 2088.4303 18737.232 99533.488 23660.398 9500 23.315003 -954.41926 596.39602 -166.97434 38014.313 24000.925 10000 5.226835 -962.29012 774.97302 -144.48712 44290.182 23867.04 Loop time of 176.775 on 8 procs for 10000 steps with 2750 atoms Pair time (%) = 109.014 (61.6682) Bond time (%) = 8.17728 (4.62581) Kspce time (%) = 42.6903 (24.1495) Neigh time (%) = 0.398841 (0.225621) Comm time (%) = 9.06402 (5.12743) Outpt time (%) = 0.0116641 (0.00659827) Other time (%) = 7.41894 (4.19683) FFT time (% of Kspce) = 2.13957 (5.01184) FFT Gflps 3d (1d only) = 2.56304 6.78738 Nlocal: 343.75 ave 361 max 328 min Histogram: 1 1 0 1 1 1 2 0 0 1 Nghost: 8711 ave 8819 max 8622 min Histogram: 2 1 0 0 1 0 2 1 0 1 Neighs: 237494 ave 255391 max 225274 min Histogram: 1 2 0 1 1 2 0 0 0 1 Total # of neighbors = 1899954 Ave neighs/atom = 690.892 Ave special neighs/atom = 8.36364 Neighbor list builds = 48 Dangerous builds = 0