LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # coarse grained SDS surfactant monolayer units real dimension 3 atom_style full processors * * 1 pair_style lj/sdk/coul/long 15.0 bond_style harmonic angle_style sdk special_bonds lj/coul 0.0 0.0 1.0 read_data data.sds.gz orthogonal box = (-27.713 -27.713 -200) to (193.991 83.139 200) 4 by 1 by 1 MPI processor grid reading atoms ... 31280 atoms reading velocities ... 31280 velocities scanning bonds ... 1 = max bonds/atom scanning angles ... 1 = max angles/atom reading bonds ... 4096 bonds reading angles ... 3072 angles 2 = max # of 1-2 neighbors 2 = max # of 1-3 neighbors 4 = max # of special neighbors pair_coeff 1 1 lj9_6 0.7000 4.3210 # SO4 SO4 pair_coeff 1 2 lj9_6 0.3830 4.4135 # SO4 CM pair_coeff 1 3 lj9_6 0.4050 4.4530 # SO4 CT pair_coeff 1 4 lj12_4 1.1000 4.1000 # SO4 SOD pair_coeff 1 5 lj12_4 1.1000 4.1000 # SO4 W pair_coeff 2 2 lj9_6 0.4200 4.5060 # CM CM pair_coeff 2 3 lj9_6 0.4440 4.5455 # CT CM pair_coeff 2 4 lj12_4 0.3400 4.4385 # SOD CM pair_coeff 2 5 lj12_4 0.3400 4.4385 # W CM pair_coeff 3 3 lj9_6 0.4690 4.5850 # CT CT pair_coeff 3 4 lj12_4 0.3600 4.4780 # SOD CT pair_coeff 3 5 lj12_4 0.3600 4.4780 # W CT pair_coeff 4 4 lj12_4 0.3500 4.3710 # SOD SOD pair_coeff 4 5 lj12_4 0.8950 4.3710 # SOD W pair_coeff 5 5 lj12_4 0.8950 4.3710 # W W kspace_style pppm/cg 0.00001 kspace_modify order 3 neighbor 2.0 bin neigh_modify delay 4 every 2 check yes timestep 10.0 fix 1 all nvt temp 310.0 310.0 100.0 thermo 10 run 100 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.0789325 grid = 15 8 25 stencil order = 3 estimated absolute RMS force accuracy = 0.00275556 estimated relative force accuracy = 8.29828e-06 using double precision FFTs 3d grid and FFT values/proc = 2156 840 Neighbor list info ... update every 2 steps, delay 4 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17 ghost atom cutoff = 17 binsize = 8.5, bins = 27 14 48 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/sdk/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard PPPM/cg optimization cutoff: 1e-05 Total charged atoms: 6.5% Min/max charged atoms/proc: 6.4% 6.7% Per MPI rank memory allocation (min/avg/max) = 17.32 | 17.32 | 17.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 310.0934 -247030.21 2566.2036 -215551.9 -14.547393 10 310.89138 -247061.61 2549.4854 -215525.62 -18.043512 20 310.29287 -247017.8 2542.4491 -215544.65 -19.148631 30 308.13371 -247024.82 2602.1061 -215693.32 -17.390902 40 309.40426 -247058.41 2558.7402 -215651.82 -15.445066 50 309.11317 -246753.92 2570.8603 -215362.36 -7.4232007 60 312.52974 -246964.73 2618.8108 -215206.66 -15.23965 70 310.11675 -246941.68 2591.8668 -215435.53 -16.153691 80 310.48262 -247090.02 2595.0493 -215546.58 -18.080368 90 309.60017 -247067.1 2604.6545 -215596.33 -14.583764 100 309.7356 -247004.05 2604.8729 -215520.43 -12.78624 Loop time of 2.45408 on 4 procs for 100 steps with 31280 atoms Performance: 35.207 ns/day, 0.682 hours/ns, 40.748 timesteps/s 99.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0065 | 2.0143 | 2.0326 | 0.8 | 82.08 Bond | 0.0084255 | 0.0086145 | 0.0088007 | 0.1 | 0.35 Kspace | 0.033373 | 0.052041 | 0.060933 | 4.8 | 2.12 Neigh | 0.32741 | 0.32748 | 0.32754 | 0.0 | 13.34 Comm | 0.022403 | 0.023025 | 0.023735 | 0.4 | 0.94 Output | 0.00060058 | 0.00086623 | 0.0016549 | 0.0 | 0.04 Modify | 0.022533 | 0.022723 | 0.022876 | 0.1 | 0.93 Other | | 0.005038 | | | 0.21 Nlocal: 7820 ave 7866 max 7775 min Histogram: 1 1 0 0 0 0 0 1 0 1 Nghost: 8679.75 ave 8699 max 8666 min Histogram: 1 0 1 0 1 0 0 0 0 1 Neighs: 838026 ave 841202 max 834819 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 3352103 Ave neighs/atom = 107.164 Ave special neighs/atom = 0.458312 Neighbor list builds = 10 Dangerous builds = 0 Total wall time: 0:00:02