forked from lijiext/lammps
70 lines
3.1 KiB
Groff
70 lines
3.1 KiB
Groff
LAMMPS (10 Jan 2012)
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# Pure Cu crystal, structure created by LAMMPS, qeq off
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units metal
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atom_style charge
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dimension 3
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boundary p p p
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lattice fcc 3.615
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Lattice spacing in x,y,z = 3.615 3.615 3.615
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region box block 0 4 0 4 0 4
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create_box 1 box
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Created orthogonal box = (0 0 0) to (14.46 14.46 14.46)
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1 by 2 by 2 MPI processor grid
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create_atoms 1 box
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Created 256 atoms
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mass 1 63.54
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pair_style comb
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pair_coeff * * ffield.comb Cu
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neighbor 0.5 bin
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neigh_modify every 1 delay 1 check yes
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#dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz
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#dump_modify 1 append yes element Cu
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fix 1 all nve
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timestep 0.00020
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thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz
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thermo_modify norm yes
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velocity all create 10.1 2398378
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thermo 1
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run 10
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Memory usage per processor = 383.77 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz
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0 10.1 -8.502354 -8.5036544 -8.5036544 0 -870253.95 3023.4645 14.46 14.46 14.46 0
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1 10.09959 -8.502354 -8.5036544 -8.5036544 0 -870253.93 3023.4645 14.46 14.46 14.46 0
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2 10.098359 -8.502354 -8.5036542 -8.5036542 0 -870253.88 3023.4645 14.46 14.46 14.46 0
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3 10.096308 -8.502354 -8.5036539 -8.5036539 0 -870253.79 3023.4645 14.46 14.46 14.46 0
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4 10.093437 -8.502354 -8.5036536 -8.5036536 0 -870253.66 3023.4645 14.46 14.46 14.46 0
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5 10.089747 -8.502354 -8.5036531 -8.5036531 0 -870253.49 3023.4645 14.46 14.46 14.46 0
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6 10.085238 -8.502354 -8.5036525 -8.5036525 0 -870253.29 3023.4645 14.46 14.46 14.46 0
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7 10.079911 -8.502354 -8.5036518 -8.5036518 0 -870253.06 3023.4645 14.46 14.46 14.46 0
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8 10.073767 -8.502354 -8.503651 -8.503651 0 -870252.79 3023.4645 14.46 14.46 14.46 0
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9 10.066807 -8.502354 -8.5036501 -8.5036501 0 -870252.48 3023.4645 14.46 14.46 14.46 0
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10 10.059033 -8.502354 -8.5036491 -8.5036491 0 -870252.13 3023.4645 14.46 14.46 14.46 0
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Loop time of 0.0476552 on 4 procs for 10 steps with 256 atoms
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Pair time (%) = 0.0449591 (94.3424)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.0022549 (4.7317)
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Outpt time (%) = 0.000302732 (0.635255)
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Other time (%) = 0.000138521 (0.290674)
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Nlocal: 64 ave 64 max 64 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 2971 ave 2971 max 2971 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 43136 ave 43136 max 43136 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 172544
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Ave neighs/atom = 674
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Neighbor list builds = 0
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Dangerous builds = 0
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