forked from lijiext/lammps
70 lines
3.1 KiB
Groff
70 lines
3.1 KiB
Groff
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LAMMPS (10 Jan 2012)
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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 MPI 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 = 383.808 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 -5.2974091 -5.2987121 -5.2987121 0 -71570.238 10246.592 21.72 21.72 21.72 0
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1 10.098254 -5.2974091 -5.2987119 -5.2987119 0 -71570.212 10246.592 21.72 21.72 21.72 0
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2 10.093019 -5.2974091 -5.2987112 -5.2987112 0 -71570.136 10246.592 21.72 21.72 21.72 0
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3 10.0843 -5.2974091 -5.2987101 -5.2987101 0 -71570.008 10246.592 21.72 21.72 21.72 0
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4 10.072108 -5.2974091 -5.2987085 -5.2987085 0 -71569.83 10246.592 21.72 21.72 21.72 0
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5 10.056457 -5.2974091 -5.2987065 -5.2987065 0 -71569.601 10246.592 21.72 21.72 21.72 0
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6 10.037364 -5.2974091 -5.298704 -5.298704 0 -71569.322 10246.592 21.72 21.72 21.72 0
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7 10.014852 -5.2974091 -5.2987011 -5.2987011 0 -71568.993 10246.592 21.72 21.72 21.72 0
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8 9.9889464 -5.2974091 -5.2986978 -5.2986978 0 -71568.614 10246.592 21.72 21.72 21.72 0
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9 9.9596766 -5.2974091 -5.298694 -5.298694 0 -71568.187 10246.592 21.72 21.72 21.72 0
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10 9.927076 -5.2974091 -5.2986898 -5.2986898 0 -71567.712 10246.592 21.72 21.72 21.72 0
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Loop time of 0.0353957 on 4 procs for 10 steps with 512 atoms
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Pair time (%) = 0.0332664 (93.9841)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.00170434 (4.81509)
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Outpt time (%) = 0.000266969 (0.754241)
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Other time (%) = 0.000158072 (0.446583)
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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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