LAMMPS (3 May 2014) # 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 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:173) EwaldDisp initialization ... WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:195) G vector = 0.269426 WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:195) vectors: nbox = 6, nkvec = 478 Memory usage per processor = 10.9549 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 -46194.919 979.72809 22.5907 22.359 23.4708 0 0 0 11855.229 3 -61506.574 0 0 -61506.574 192.23343 0 0 0 5462.762 -20966.52 -46195.05 2196.3697 22.5907 22.359 23.4708 0 0 0 11855.229 Loop time of 0.288323 on 4 procs for 3 steps with 1400 atoms Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -61505.9829 -61506.5583555 -61506.5743242 Force two-norm initial, final = 17.893 9.98801 Force max component initial, final = 0.757547 0.314107 Final line search alpha, max atom move = 0.000178805 5.61639e-05 Iterations, force evaluations = 3 25 Pair time (%) = 0.19587 (67.9344) Bond time (%) = 0.000175655 (0.060923) Kspce time (%) = 0.0835239 (28.9689) Neigh time (%) = 0 (0) Comm time (%) = 0.00802237 (2.78243) Outpt time (%) = 0 (0) Other time (%) = 0.000730693 (0.253429) 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:195) G vector = 0.269426 WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:195) Memory usage per processor = 10.7173 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 3 -60263.869 1242.7057 298 -61506.574 192.23343 0 0 0 5462.762 -20966.52 -46195.05 6988.0868 22.5907 22.359 23.4708 0 0 0 11855.229 50 -58834.736 1260.2404 302.20481 -60094.977 213.89563 0 0 0 6132.6243 -20255.127 -46186.37 21262.808 22.5907 22.359 23.4708 0 0 0 11855.229 100 -58828.252 1242.7057 298 -60070.958 437.82815 0 0 0 6455.2967 -20778.873 -46185.21 20113.98 22.5907 22.359 23.4708 0 0 0 11855.229 103 -58827.642 1235.2387 296.20942 -60062.881 453.5865 0 0 0 6411.1525 -20743.952 -46183.668 18788.656 22.5907 22.359 23.4708 0 0 0 11855.229 Loop time of 1.67162 on 4 procs for 100 steps with 1400 atoms Pair time (%) = 1.28323 (76.7654) Bond time (%) = 0.00121307 (0.0725687) Kspce time (%) = 0.22219 (13.2919) Neigh time (%) = 0.0252143 (1.50837) Comm time (%) = 0.123892 (7.4115) Outpt time (%) = 0.000187218 (0.0111998) Other time (%) = 0.0156981 (0.939097) Nlocal: 350 ave 356 max 341 min Histogram: 1 0 0 0 0 0 1 0 1 1 Nghost: 6638.5 ave 6656 max 6627 min Histogram: 2 0 0 0 0 1 0 0 0 1 Neighs: 148838 ave 151622 max 145706 min Histogram: 1 0 0 0 1 0 1 0 0 1 FullNghs: 297676 ave 302447 max 289666 min Histogram: 1 0 0 0 0 0 1 0 1 1 Total # of neighbors = 1190702 Ave neighs/atom = 850.501 Ave special neighs/atom = 0.8 Neighbor list builds = 2 Dangerous builds = 0