forked from lijiext/lammps
70 lines
3.1 KiB
Groff
70 lines
3.1 KiB
Groff
LAMMPS (10 Sep 2010)
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# Pure Si 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 diamond 5.43
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Lattice spacing in x,y,z = 5.43 5.43 5.43
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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 (21.72 21.72 21.72)
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1 by 2 by 2 processor grid
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create_atoms 1 box
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Created 512 atoms
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mass 1 29.0
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pair_style comb
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pair_coeff * * ffield.comb Si
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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 cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz
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#dump_modify 1 append yes element Si
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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 = 1.94715 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 -4.6284152 -4.6297182 -4.6297182 0 1140.7851 10246.592 21.72 21.72 21.72 0
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1 10.097841 -4.6284152 -4.6297179 -4.6297179 0 1140.8134 10246.592 21.72 21.72 21.72 0
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2 10.091367 -4.6284152 -4.6297171 -4.6297171 0 1140.8983 10246.592 21.72 21.72 21.72 0
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3 10.080586 -4.6284152 -4.6297157 -4.6297157 0 1141.0397 10246.592 21.72 21.72 21.72 0
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4 10.065511 -4.6284152 -4.6297137 -4.6297137 0 1141.2373 10246.592 21.72 21.72 21.72 0
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5 10.046161 -4.6284152 -4.6297112 -4.6297112 0 1141.4909 10246.592 21.72 21.72 21.72 0
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6 10.02256 -4.6284152 -4.6297082 -4.6297082 0 1141.8001 10246.592 21.72 21.72 21.72 0
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7 9.9947353 -4.6284152 -4.6297046 -4.6297046 0 1142.1645 10246.592 21.72 21.72 21.72 0
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8 9.9627224 -4.6284152 -4.6297005 -4.6297005 0 1142.5835 10246.592 21.72 21.72 21.72 0
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9 9.9265602 -4.6284152 -4.6296958 -4.6296958 0 1143.0565 10246.592 21.72 21.72 21.72 0
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10 9.8862927 -4.6284152 -4.6296906 -4.6296906 0 1143.5829 10246.592 21.72 21.72 21.72 0
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Loop time of 0.115614 on 4 procs for 10 steps with 512 atoms
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Pair time (%) = 0.110878 (95.9038)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00417262 (3.6091)
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Outpt time (%) = 0.000346124 (0.299379)
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Other time (%) = 0.000217021 (0.187711)
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Nlocal: 128 ave 128 max 128 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 3073 ave 3073 max 3073 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: 53248 ave 53248 max 53248 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 212992
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Ave neighs/atom = 416
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Neighbor list builds = 0
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Dangerous builds = 0
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