LAMMPS (5 Oct 2016) # test of NB3B pair style with pair hybrid and KSpace solver units real atom_style full bond_style morse angle_style none dihedral_style none improper_style none read_data data.nb3b orthogonal box = (0 0 0) to (22.5907 22.359 23.4708) 2 by 1 by 2 MPI processor grid reading atoms ... 1400 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 560 bonds 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors pair_style hybrid/overlay nb3b/harmonic lj/cut/coul/long 10.0 pair_coeff * * nb3b/harmonic MOH.nb3b.harmonic M O H Reading potential file MOH.nb3b.harmonic with DATE: 2016-07-29 pair_modify mix arithmetic pair_coeff 1 1 lj/cut/coul/long 0.000000903 5.264325869 pair_coeff 1 2 lj/cut/coul/long 0.000374621 4.214922978 pair_coeff 1 3 lj/cut/coul/long 0 2.632162934 pair_coeff 2 2 lj/cut/coul/long 0.155416412 3.165520088 pair_coeff 2 3 lj/cut/coul/long 0 1.582760044 pair_coeff 3 3 lj/cut/coul/long 0 0 kspace_style ewald/disp 0.0001 neighbor 2.0 bin neigh_modify delay 5 special_bonds lj/coul 0.0 0.0 1.0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 1 = max # of special neighbors thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press lx ly lz xy xz yz vol timestep 1.0 run_style respa 2 2 pair 1 kspace 2 Respa levels: 1 = bond angle dihedral improper pair 2 = kspace thermo 50 ### Minimize forces in structure ### minimize 1.0e-06 1.0e-08 1000 10000 WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) EwaldDisp initialization ... WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216) G vector = 0.269426 WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216) Neighbor list info ... 4 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6 -> bins = 4 4 4 vectors: nbox = 6, nkvec = 478 Memory usage per processor = 16.9507 Mbytes Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Lx Ly Lz Xy Xz Yz Volume 0 -61505.983 0 0 -61505.983 198.11978 0 0 0 5426.6842 -20935.868 -46194.919 979.72822 22.5907 22.359 23.4708 0 0 0 11855.229 4 -61506.604 0 0 -61506.604 198.69671 0 0 0 5460.0893 -20970.348 -46195.042 1657.43 22.5907 22.359 23.4708 0 0 0 11855.229 Loop time of 0.129448 on 4 procs for 4 steps with 1400 atoms 99.4% CPU use with 4 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -61505.9829 -61506.5882615 -61506.60415 Force two-norm initial, final = 17.893 3.40909 Force max component initial, final = 0.757547 0.131738 Final line search alpha, max atom move = 0.394559 0.0519786 Iterations, force evaluations = 4 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082641 | 0.0934 | 0.10605 | 3.3 | 72.15 Bond | 7.2002e-05 | 7.9215e-05 | 8.6546e-05 | 0.1 | 0.06 Kspace | 0.021445 | 0.032612 | 0.04218 | 4.9 | 25.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015318 | 0.0030052 | 0.0042045 | 2.1 | 2.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003518 | | | 0.27 Nlocal: 350 ave 399 max 305 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 6602 ave 6647 max 6553 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 149240 ave 170954 max 129384 min Histogram: 1 1 0 0 0 0 0 1 0 1 FullNghs: 298480 ave 340157 max 260160 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 1193920 Ave neighs/atom = 852.8 Ave special neighs/atom = 0.8 Neighbor list builds = 0 Dangerous builds = 0 ### Run NVE to equilibrate velocities ### velocity all create 298.0 4928459 mom yes rot yes dist gaussian fix 1 all nve fix 2 all temp/rescale 10 298.0 298.0 25.0 1.0 run 100 EwaldDisp initialization ... WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216) G vector = 0.269426 WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216) Neighbor list info ... 4 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6 -> bins = 4 4 4 Memory usage per processor = 16.5757 Mbytes Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Lx Ly Lz Xy Xz Yz Volume 4 -60263.898 1242.7057 298 -61506.604 198.69671 0 0 0 5460.0893 -20970.348 -46195.042 6449.1472 22.5907 22.359 23.4708 0 0 0 11855.229 50 -58769.885 1186.4036 284.49881 -59956.289 309.92499 0 0 0 6168.8458 -20249.062 -46185.998 21737.807 22.5907 22.359 23.4708 0 0 0 11855.229 100 -58865.196 1242.7057 298 -60107.902 371.56168 0 0 0 6422.4016 -20716.005 -46185.86 22887.006 22.5907 22.359 23.4708 0 0 0 11855.229 104 -58865.334 1260.1244 302.177 -60125.458 386.24491 0 0 0 6377.3686 -20705.327 -46183.745 19154.01 22.5907 22.359 23.4708 0 0 0 11855.229 Loop time of 2.3186 on 4 procs for 100 steps with 1400 atoms Performance: 3.726 ns/day, 6.441 hours/ns, 43.129 timesteps/s 99.6% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7054 | 1.8352 | 1.9875 | 8.4 | 79.15 Bond | 0.0015972 | 0.0017807 | 0.0019476 | 0.3 | 0.08 Kspace | 0.21511 | 0.22245 | 0.23383 | 1.6 | 9.59 Neigh | 0.026175 | 0.026182 | 0.026186 | 0.0 | 1.13 Comm | 0.062151 | 0.21516 | 0.34573 | 24.7 | 9.28 Output | 0.0001421 | 0.00016701 | 0.00020218 | 0.2 | 0.01 Modify | 0.0021067 | 0.0031134 | 0.0037572 | 1.2 | 0.13 Other | | 0.01456 | | | 0.63 Nlocal: 350 ave 357 max 340 min Histogram: 1 0 0 0 0 0 1 1 0 1 Nghost: 6639.25 ave 6657 max 6627 min Histogram: 1 1 0 0 0 1 0 0 0 1 Neighs: 148827 ave 152055 max 145212 min Histogram: 1 0 0 0 0 2 0 0 0 1 FullNghs: 297654 ave 303283 max 288784 min Histogram: 1 0 0 0 0 0 1 1 0 1 Total # of neighbors = 1190614 Ave neighs/atom = 850.439 Ave special neighs/atom = 0.8 Neighbor list builds = 2 Dangerous builds = 0 Total wall time: 0:00:02