forked from lijiext/lammps
68 lines
1.7 KiB
Groff
68 lines
1.7 KiB
Groff
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LAMMPS (10 Jan 2012)
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# bulk Cu lattice
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variable x index 1
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variable y index 1
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variable z index 1
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variable xx equal 20*$x
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variable xx equal 20*2
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variable yy equal 20*$y
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variable yy equal 20*2
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variable zz equal 20*$z
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variable zz equal 20*1
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units metal
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atom_style atomic
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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 ${xx} 0 ${yy} 0 ${zz}
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region box block 0 40 0 ${yy} 0 ${zz}
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region box block 0 40 0 40 0 ${zz}
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region box block 0 40 0 40 0 20
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create_box 1 box
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Created orthogonal box = (0 0 0) to (144.6 144.6 72.3)
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2 by 2 by 1 MPI processor grid
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create_atoms 1 box
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Created 128000 atoms
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pair_style eam
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pair_coeff 1 1 Cu_u3.eam
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velocity all create 1600.0 376847 loop geom
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neighbor 1.0 bin
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neigh_modify every 1 delay 5 check yes
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fix 1 all nve
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timestep 0.005
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thermo 50
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run 100
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Memory usage per processor = 15.2892 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1600 -453120 0 -426647.73 18704.012
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50 779.50001 -439457.02 0 -426560.06 52355.276
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100 797.97828 -439764.76 0 -426562.07 51474.74
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Loop time of 6.64398 on 4 procs for 100 steps with 128000 atoms
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Pair time (%) = 5.7169 (86.0464)
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Neigh time (%) = 0.659102 (9.92029)
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Comm time (%) = 0.164221 (2.47173)
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Outpt time (%) = 0.000294626 (0.00443448)
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Other time (%) = 0.103457 (1.55716)
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Nlocal: 32000 ave 32092 max 31914 min
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Histogram: 1 0 0 1 0 1 0 0 0 1
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Nghost: 19910 ave 19997 max 19818 min
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Histogram: 1 0 0 0 1 0 1 0 0 1
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Neighs: 1.20728e+06 ave 1.21142e+06 max 1.2036e+06 min
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Histogram: 1 0 0 1 1 0 0 0 0 1
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Total # of neighbors = 4829126
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Ave neighs/atom = 37.7275
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Neighbor list builds = 14
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Dangerous builds = 0
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