forked from lijiext/lammps
74 lines
3.2 KiB
Groff
74 lines
3.2 KiB
Groff
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LAMMPS (18 Feb 2013)
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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 1 by 1 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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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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#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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#dump 1 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
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#dump_modify 1 pad 2 element Si
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run 10
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Memory usage per processor = 4.10655 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 10.097843 -4.6284152 -4.6297179 -4.6297179 0 1140.8131 10246.592 21.72 21.72 21.72 0
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2 10.091376 -4.6284152 -4.6297171 -4.6297171 0 1140.8972 10246.592 21.72 21.72 21.72 0
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3 10.080606 -4.6284152 -4.6297157 -4.6297157 0 1141.0373 10246.592 21.72 21.72 21.72 0
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4 10.065546 -4.6284152 -4.6297137 -4.6297137 0 1141.233 10246.592 21.72 21.72 21.72 0
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5 10.046214 -4.6284152 -4.6297113 -4.6297113 0 1141.4842 10246.592 21.72 21.72 21.72 0
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6 10.022634 -4.6284152 -4.6297082 -4.6297082 0 1141.7906 10246.592 21.72 21.72 21.72 0
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7 9.9948348 -4.6284152 -4.6297046 -4.6297046 0 1142.1515 10246.592 21.72 21.72 21.72 0
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8 9.9628496 -4.6284152 -4.6297005 -4.6297005 0 1142.5666 10246.592 21.72 21.72 21.72 0
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9 9.9267173 -4.6284152 -4.6296958 -4.6296958 0 1143.0353 10246.592 21.72 21.72 21.72 0
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10 9.8864817 -4.6284152 -4.6296906 -4.6296906 0 1143.5568 10246.592 21.72 21.72 21.72 0
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Loop time of 0.134755 on 1 procs for 10 steps with 512 atoms
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Pair time (%) = 0.134076 (99.4959)
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Neigh time (%) = 0 (0)
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Comm time (%) = 0.000367403 (0.272645)
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Outpt time (%) = 0.000136852 (0.101556)
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Other time (%) = 0.000174999 (0.129865)
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Nlocal: 512 ave 512 max 512 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 4861 ave 4861 max 4861 min
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Histogram: 1 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: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 212992 ave 212992 max 212992 min
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Histogram: 1 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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