forked from lijiext/lammps
145 lines
6.0 KiB
Groff
145 lines
6.0 KiB
Groff
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LAMMPS (3 May 2014)
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# test of NB3B pair style with pair hybrid and KSpace solver
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units real
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atom_style full
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bond_style morse
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angle_style none
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dihedral_style none
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improper_style none
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read_data data.nb3b
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orthogonal box = (0 0 0) to (22.5907 22.359 23.4708)
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2 by 1 by 2 MPI processor grid
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reading atoms ...
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1400 atoms
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scanning bonds ...
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1 = max bonds/atom
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reading bonds ...
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560 bonds
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1 = max # of 1-2 neighbors
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0 = max # of 1-3 neighbors
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0 = max # of 1-4 neighbors
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1 = max # of special neighbors
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pair_style hybrid/overlay nb3b/harmonic lj/cut/coul/long 10.0
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pair_coeff * * nb3b/harmonic MOH.nb3b.harmonic M O H
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pair_modify mix arithmetic
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pair_coeff 1 1 lj/cut/coul/long 0.000000903 5.264325869
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pair_coeff 1 2 lj/cut/coul/long 0.000374621 4.214922978
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pair_coeff 1 3 lj/cut/coul/long 0 2.632162934
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pair_coeff 2 2 lj/cut/coul/long 0.155416412 3.165520088
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pair_coeff 2 3 lj/cut/coul/long 0 1.582760044
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pair_coeff 3 3 lj/cut/coul/long 0 0
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kspace_style ewald/disp 0.0001
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neighbor 2.0 bin
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neigh_modify delay 5
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special_bonds lj/coul 0.0 0.0 1.0
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1 = max # of 1-2 neighbors
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0 = max # of 1-3 neighbors
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1 = max # of special neighbors
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thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press lx ly lz xy xz yz vol
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timestep 1.0
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run_style respa 2 2 pair 1 kspace 2
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Respa levels:
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1 = bond angle dihedral improper pair
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2 = kspace
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thermo 50
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### Minimize forces in structure ###
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minimize 1.0e-06 1.0e-08 1000 10000
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WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
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EwaldDisp initialization ...
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WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:195)
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G vector = 0.269426
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WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:195)
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vectors: nbox = 6, nkvec = 478
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Memory usage per processor = 10.9549 Mbytes
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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
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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
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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
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Loop time of 0.288323 on 4 procs for 3 steps with 1400 atoms
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-61505.9829 -61506.5583555 -61506.5743242
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Force two-norm initial, final = 17.893 9.98801
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Force max component initial, final = 0.757547 0.314107
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Final line search alpha, max atom move = 0.000178805 5.61639e-05
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Iterations, force evaluations = 3 25
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Pair time (%) = 0.19587 (67.9344)
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Bond time (%) = 0.000175655 (0.060923)
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Kspce time (%) = 0.0835239 (28.9689)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00802237 (2.78243)
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Outpt time (%) = 0 (0)
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Other time (%) = 0.000730693 (0.253429)
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Nlocal: 350 ave 399 max 305 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Nghost: 6602 ave 6647 max 6553 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Neighs: 149240 ave 170954 max 129384 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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FullNghs: 298480 ave 340157 max 260160 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Total # of neighbors = 1193920
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Ave neighs/atom = 852.8
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Ave special neighs/atom = 0.8
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Neighbor list builds = 0
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Dangerous builds = 0
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### Run NVE to equilibrate velocities ###
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velocity all create 298.0 4928459 mom yes rot yes dist gaussian
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fix 1 all nve
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fix 2 all temp/rescale 10 298.0 298.0 25.0 1.0
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run 100
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EwaldDisp initialization ...
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WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:195)
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G vector = 0.269426
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WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:195)
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Memory usage per processor = 10.7173 Mbytes
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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
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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
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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
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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
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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
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Loop time of 1.67162 on 4 procs for 100 steps with 1400 atoms
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Pair time (%) = 1.28323 (76.7654)
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Bond time (%) = 0.00121307 (0.0725687)
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Kspce time (%) = 0.22219 (13.2919)
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Neigh time (%) = 0.0252143 (1.50837)
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Comm time (%) = 0.123892 (7.4115)
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Outpt time (%) = 0.000187218 (0.0111998)
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Other time (%) = 0.0156981 (0.939097)
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Nlocal: 350 ave 356 max 341 min
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Histogram: 1 0 0 0 0 0 1 0 1 1
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Nghost: 6638.5 ave 6656 max 6627 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Neighs: 148838 ave 151622 max 145706 min
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Histogram: 1 0 0 0 1 0 1 0 0 1
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FullNghs: 297676 ave 302447 max 289666 min
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Histogram: 1 0 0 0 0 0 1 0 1 1
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Total # of neighbors = 1190702
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Ave neighs/atom = 850.501
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Ave special neighs/atom = 0.8
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Neighbor list builds = 2
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Dangerous builds = 0
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