LAMMPS (29 Nov 2011) 1 = max bonds/atom 1 = max angles/atom 1 = max dihedrals/atom orthogonal box = (-35 -35 -35) to (35 35 35) 2 by 2 by 2 MPI processor grid 4200 atoms 3600 bonds 3300 angles 3000 dihedrals 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 4 = max # of 1-4 neighbors 6 = max # of special neighbors 300 atoms in group cions 3900 atoms in group sds PPPM initialization ... G vector = 0.25544 grid = 30 30 30 stencil order = 3 RMS precision = 0.000403643 using single precision FFTs brick FFT buffer size/proc = 5832 3600 1944 Memory usage per processor = 6.84746 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- TotEng = 9.9401 KinEng = 1.4996 Temp = 1.0000 PotEng = 8.4405 E_bond = 0.0036 E_angle = 0.1237 E_dihed = 0.3185 E_impro = 0.0000 E_vdwl = 8.0100 E_coul = -0.0127 E_long = -0.0025 Press = 0.4086 ---------------- Step 500 ----- CPU = 1.0851 (sec) ---------------- TotEng = 2.7534 KinEng = 1.4930 Temp = 0.9956 PotEng = 1.2604 E_bond = 0.4577 E_angle = 0.3876 E_dihed = 0.4193 E_impro = 0.0000 E_vdwl = -0.0025 E_coul = 0.0004 E_long = -0.0021 Press = 0.0065 ---------------- Step 1000 ----- CPU = 2.1498 (sec) ---------------- TotEng = 2.7370 KinEng = 1.4592 Temp = 0.9731 PotEng = 1.2778 E_bond = 0.4499 E_angle = 0.3944 E_dihed = 0.4387 E_impro = 0.0000 E_vdwl = -0.0032 E_coul = 0.0004 E_long = -0.0023 Press = 0.0181 ---------------- Step 1500 ----- CPU = 3.2197 (sec) ---------------- TotEng = 2.8177 KinEng = 1.4932 Temp = 0.9957 PotEng = 1.3245 E_bond = 0.4712 E_angle = 0.3840 E_dihed = 0.4761 E_impro = 0.0000 E_vdwl = -0.0048 E_coul = 0.0002 E_long = -0.0024 Press = 0.0038 ---------------- Step 2000 ----- CPU = 4.2883 (sec) ---------------- TotEng = 2.8437 KinEng = 1.5229 Temp = 1.0155 PotEng = 1.3208 E_bond = 0.4463 E_angle = 0.3939 E_dihed = 0.4881 E_impro = 0.0000 E_vdwl = -0.0051 E_coul = 0.0002 E_long = -0.0027 Press = -0.0019 Loop time of 4.28834 on 8 procs for 2000 steps with 4200 atoms Pair time (%) = 0.0716868 (1.67167) Bond time (%) = 0.527554 (12.302) Kspace time (%) = 3.19648 (74.5388) Neigh time (%) = 0.0167304 (0.390136) Comm time (%) = 0.359536 (8.38402) Output time (%) = 0.000303894 (0.00708652) Modify time (%) = 0.0936236 (2.18321) Other time (%) = 0.022429 (0.523024) FFT time (% of Kspce) = 2.18 (68.2001) FFT Gflps 3d (1d only) = 5.05498 7.6769 Nlocal: 525 ave 625 max 428 min Histogram: 1 1 0 2 0 1 1 1 0 1 Nghost: 1405.5 ave 1627 max 1279 min Histogram: 2 0 1 3 1 0 0 0 0 1 Neighs: 1338.88 ave 1773 max 916 min Histogram: 1 1 1 1 0 0 1 1 1 1 Total # of neighbors = 10711 Ave neighs/atom = 2.55024 Ave special neighs/atom = 4.71429 Neighbor list builds = 14 Dangerous builds = 2