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 = 0.109922 grid = 12 12 12 stencil order = 3 RMS precision = 0.000349313 using single precision FFTs brick FFT buffer size/proc = 729 288 486 PPPM/cg optimization cutoff: 1e-05 Total charged atoms: 14.3% Min/max charged atoms/proc: 11.3% 16.9% Memory usage per processor = 7.70368 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 = -0.0116 E_long = -0.0036 Press = 0.4086 ---------------- Step 500 ----- CPU = 0.4192 (sec) ---------------- TotEng = 2.7881 KinEng = 1.5273 Temp = 1.0184 PotEng = 1.2608 E_bond = 0.4529 E_angle = 0.3844 E_dihed = 0.4277 E_impro = 0.0000 E_vdwl = -0.0022 E_coul = 0.0016 E_long = -0.0035 Press = -0.0027 ---------------- Step 1000 ----- CPU = 0.8205 (sec) ---------------- TotEng = 2.7685 KinEng = 1.4797 Temp = 0.9867 PotEng = 1.2888 E_bond = 0.4669 E_angle = 0.3879 E_dihed = 0.4388 E_impro = 0.0000 E_vdwl = -0.0020 E_coul = 0.0011 E_long = -0.0038 Press = -0.0003 ---------------- Step 1500 ----- CPU = 1.2196 (sec) ---------------- TotEng = 2.8092 KinEng = 1.5019 Temp = 1.0015 PotEng = 1.3073 E_bond = 0.4716 E_angle = 0.3748 E_dihed = 0.4673 E_impro = 0.0000 E_vdwl = -0.0034 E_coul = 0.0010 E_long = -0.0039 Press = -0.0056 ---------------- Step 2000 ----- CPU = 1.6195 (sec) ---------------- TotEng = 2.8481 KinEng = 1.5096 Temp = 1.0066 PotEng = 1.3386 E_bond = 0.4741 E_angle = 0.3764 E_dihed = 0.4952 E_impro = 0.0000 E_vdwl = -0.0037 E_coul = 0.0005 E_long = -0.0040 Press = 0.0018 Loop time of 1.61955 on 8 procs for 2000 steps with 4200 atoms Pair time (%) = 0.224105 (13.8375) Bond time (%) = 0.474754 (29.314) Kspace time (%) = 0.386537 (23.867) Neigh time (%) = 0.042553 (2.62747) Comm time (%) = 0.380482 (23.4931) Output time (%) = 0.00026536 (0.0163848) Modify time (%) = 0.0842355 (5.20117) Other time (%) = 0.0266142 (1.64331) FFT time (% of Kspce) = 0.115633 (29.9151) FFT Gflps 3d (1d only) = 4.45608 14.0703 Nlocal: 525 ave 625 max 427 min Histogram: 1 1 0 2 0 1 0 2 0 1 Nghost: 4466 ave 4640 max 4345 min Histogram: 2 1 0 0 1 2 1 0 0 1 Neighs: 3141.38 ave 3956 max 2489 min Histogram: 1 2 1 1 0 0 0 1 0 2 Total # of neighbors = 25131 Ave neighs/atom = 5.98357 Ave special neighs/atom = 4.71429 Neighbor list builds = 14 Dangerous builds = 2