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 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 = 5.87494 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 298 365.33095 57.620667 2864.8372 871.21379 85184 500 196.59641 547.44648 1319.0243 3477.4303 254.69322 241587.69 1000 215.02177 542.94942 1593.0428 3897.9336 -11.985185 354618.75 1500 280.35993 547.01563 1619.9866 4464.3407 288.57275 288091.7 2000 332.68895 540.69136 1874.2294 5141.0561 98.632075 259138.13 2500 370.40113 524.43638 2119.4997 5679.0944 166.41213 253945.5 3000 392.24299 518.35325 2190.5101 5922.9992 85.49856 263504.32 3500 377.72421 516.72112 2153.3752 5765.2617 -26.460176 255994.53 4000 341.10265 507.23149 2009.8596 5312.1704 170.15029 257756.91 4500 305.9952 522.59943 1858.8117 4888.8113 -54.533904 283421.47 5000 280.39477 516.3094 1645.6625 4459.5959 188.96783 263430.74 5500 255.69084 523.09002 1616.6295 4234.9134 18.08864 310282.96 6000 249.45957 514.16684 1565.5593 4123.8594 16.506221 313262.96 6500 255.45287 523.97128 1596.4508 4213.6659 3.4261674 338520.65 7000 265.47945 542.35298 1659.1373 4376.8944 138.77066 367265.07 7500 272.33025 516.8179 1725.4973 4473.8564 -148.97468 301622.07 8000 291.48987 521.38426 1757.9541 4667.8783 133.4034 279302.11 8500 315.12245 522.75288 1836.9136 4941.8576 -17.195242 291626.6 9000 329.65746 504.25389 1912.0691 5117.6176 24.420781 281514.3 9500 332.26664 520.80478 1941.6825 5185.1621 -8.293938 288064.59 10000 330.12981 503.82396 1891.9732 5100.9623 34.679814 283507.17 Loop time of 52.9931 on 8 procs for 10000 steps with 2750 atoms Pair time (%) = 11.6275 (21.9416) Bond time (%) = 7.74815 (14.621) Kspce time (%) = 27.1905 (51.3095) Neigh time (%) = 0.660872 (1.24709) Comm time (%) = 1.55821 (2.94041) Outpt time (%) = 0.0121986 (0.0230193) Other time (%) = 4.19563 (7.9173) FFT time (% of Kspce) = 2.27112 (8.3526) FFT Gflps 3d (1d only) = 2.41458 7.01937 Nlocal: 343.75 ave 427 max 217 min Histogram: 1 0 0 0 2 0 2 0 2 1 Nghost: 1867.62 ave 1993 max 1729 min Histogram: 1 0 0 1 2 1 2 0 0 1 Neighs: 21101.9 ave 29770 max 10720 min Histogram: 1 0 0 3 0 0 1 1 0 2 Total # of neighbors = 168815 Ave neighs/atom = 61.3873 Ave special neighs/atom = 8.36364 Neighbor list builds = 247 Dangerous builds = 0