forked from lijiext/lammps
93 lines
4.1 KiB
Groff
93 lines
4.1 KiB
Groff
LAMMPS (5 Oct 2016)
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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 1 by 1 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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Reading potential file ffield.comb with DATE: 2011-02-22
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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 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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#dump 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30
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#dump_modify 2 pad 2 element Cu
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#dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 2 element Cu
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run 10
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 1 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 12.5
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ghost atom cutoff = 12.5
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binsize = 6.25 -> bins = 3 3 3
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Memory usage per processor = 6.4805 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 -3.5063151 -3.5076155 -3.5076155 0 27.496055 3023.4645 14.46 14.46 14.46 0
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1 10.099643 -3.5063151 -3.5076155 -3.5076155 0 27.512983 3023.4645 14.46 14.46 14.46 0
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2 10.098572 -3.5063151 -3.5076153 -3.5076153 0 27.563765 3023.4645 14.46 14.46 14.46 0
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3 10.096788 -3.5063151 -3.5076151 -3.5076151 0 27.64839 3023.4645 14.46 14.46 14.46 0
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4 10.094291 -3.5063151 -3.5076148 -3.5076148 0 27.766843 3023.4645 14.46 14.46 14.46 0
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5 10.09108 -3.5063151 -3.5076144 -3.5076144 0 27.919101 3023.4645 14.46 14.46 14.46 0
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6 10.087158 -3.5063151 -3.5076139 -3.5076139 0 28.105138 3023.4645 14.46 14.46 14.46 0
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7 10.082524 -3.5063151 -3.5076133 -3.5076133 0 28.324919 3023.4645 14.46 14.46 14.46 0
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8 10.077179 -3.5063151 -3.5076126 -3.5076126 0 28.578403 3023.4645 14.46 14.46 14.46 0
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9 10.071123 -3.5063151 -3.5076118 -3.5076118 0 28.865545 3023.4645 14.46 14.46 14.46 0
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10 10.06436 -3.5063151 -3.5076109 -3.5076109 0 29.186292 3023.4645 14.46 14.46 14.46 0
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Loop time of 0.244011 on 1 procs for 10 steps with 256 atoms
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Performance: 0.708 ns/day, 33.890 hours/ns, 40.982 timesteps/s
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100.0% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.24357 | 0.24357 | 0.24357 | 0.0 | 99.82
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.09
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Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.05
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Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.02
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Other | | 5.651e-05 | | | 0.02
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Nlocal: 256 ave 256 max 256 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 4375 ave 4375 max 4375 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: 172544 ave 172544 max 172544 min
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Histogram: 1 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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Total wall time: 0:00:00
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