LAMMPS (29 May 2010-ICMS) # Ionic surfactant system: S12S units lj dimension 3 atom_style full read_data data.gauss-diel 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 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 pair_style hybrid/overlay lj/cut 3.5 lj/cut/coul/long 8.0 gauss/cut 3.4 coul/diel 2.5 pair_modify shift yes dielectric 0.4255 kspace_style pppm 0.0001 kspace_modify mesh 30 30 30 order 3 bond_style harmonic angle_style harmonic dihedral_style opls pair_coeff 1 1 lj/cut/coul/long 0.5 1.775 3.268 # HG HG pair_coeff 1 1 gauss/cut 0.1 2.549 0.1525 pair_coeff 1 2 lj/cut 0.31623 1.5329 1.7206 # HG CM pair_coeff 1 3 lj/cut 0.31623 1.5329 1.7206 # HG CT pair_coeff 1 4 lj/cut/coul/long 0.05 1.75 4.375 # HG CI pair_coeff 1 4 gauss/cut 0.2805 1.45 0.112 pair_coeff 1 4 coul/diel 78. 1.375 0.112 pair_coeff 2 2 lj/cut 0.2000 1.2910 3.2275 # CM CM pair_coeff 2 3 lj/cut 0.2000 1.2910 3.2275 # CM CT pair_coeff 2 4 lj/cut 0.4472 1.1455 1.28585 # CM CI pair_coeff 3 3 lj/cut 1.95 1.291 3.2275 # CT CT pair_coeff 3 4 lj/cut 0.4472 1.1455 1.28585 # CT CI pair_coeff 4 4 lj/cut/coul/long 1.0 10. 1.12246 # CI CI bond_coeff 1 12650.0000 0.7500 # HG CM FROM TOP bond_coeff 2 12650.0000 0.5000 # CM CM FROM TOP bond_coeff 3 12650.0000 0.5000 # CM CM FROM TOP bond_coeff 4 12650.0000 0.5000 # CM CM FROM TOP bond_coeff 5 12650.0000 0.5000 # CM CM FROM TOP bond_coeff 6 12650.0000 0.5000 # CM CM FROM TOP bond_coeff 7 12650.0000 0.5000 # CM CM FROM TOP bond_coeff 8 12650.0000 0.5000 # CM CM FROM TOP bond_coeff 9 12650.0000 0.5000 # CM CM FROM TOP bond_coeff 10 12650.0000 0.5000 # CM CM FROM TOP bond_coeff 11 12650.0000 0.5000 # CM CM FROM TOP bond_coeff 12 12650.0000 0.5000 # CM CT FROM TOP angle_coeff 1 85.7600 109.5000 # HG CM CM FROM TOP angle_coeff 2 85.7600 111.0000 # CM CM CM FROM TOP angle_coeff 3 85.7600 111.0000 # CM CM CM FROM TOP angle_coeff 4 85.7600 111.0000 # CM CM CM FROM TOP angle_coeff 5 85.7600 111.0000 # CM CM CM FROM TOP angle_coeff 6 85.7600 111.0000 # CM CM CM FROM TOP angle_coeff 7 85.7600 111.0000 # CM CM CM FROM TOP angle_coeff 8 85.7600 111.0000 # CM CM CM FROM TOP angle_coeff 9 85.7600 111.0000 # CM CM CM FROM TOP angle_coeff 10 85.7600 111.0000 # CM CM CM FROM TOP angle_coeff 11 85.7600 111.0000 # CM CM CT FROM TOP dihedral_coeff 1 5.7431 -2.53241 5.0742 0.0 # HG CM CM CM FROM TOP dihedral_coeff 2 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP dihedral_coeff 3 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP dihedral_coeff 4 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP dihedral_coeff 5 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP dihedral_coeff 6 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP dihedral_coeff 7 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP dihedral_coeff 8 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP dihedral_coeff 9 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP dihedral_coeff 10 5.7431 -2.53241 5.0742 0.0 # CM CM CM CT FROM TOP timestep 0.002 reset_timestep 0 group cions type 4 300 atoms in group cions group sds subtract all cions 3900 atoms in group sds velocity all create 1. 87287 dist gaussian neighbor 1.5 multi neigh_modify exclude molecule sds neigh_modify every 5 delay 0 check yes fix 1 all nve/limit 0.2 fix 2 all langevin 1.0 1.0 0.05 18273 thermo_style multi thermo 500 run 2000 PPPM initialization ... G vector = 0.25544 grid = 30 30 30 stencil order = 3 RMS precision = 0.000403643 brick FFT buffer size/proc = 5832 3600 1944 Memory usage per processor = 5.29035 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 = 0.8959 (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 = 1.7805 (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 = 2.6646 (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 = 3.5558 (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 3.55581 on 8 procs for 2000 steps with 4200 atoms Pair time (%) = 0.0632039 (1.77749) Bond time (%) = 0.476678 (13.4056) Kspce time (%) = 2.72102 (76.5234) Neigh time (%) = 0.0150739 (0.423923) Comm time (%) = 0.181821 (5.11335) Outpt time (%) = 0.000227511 (0.00639829) Other time (%) = 0.0977791 (2.74984) FFT time (% of Kspce) = 1.74338 (64.0706) FFT Gflps 3d (1d only) = 6.321 18.2893 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