forked from lijiext/lammps
68 lines
1.7 KiB
Groff
68 lines
1.7 KiB
Groff
LAMMPS (1 Feb 2014)
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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*$x
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variable xx equal 20*1
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variable yy equal 20*$y
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variable yy equal 20*1
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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 20 0 ${yy} 0 ${zz}
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region box block 0 20 0 20 0 ${zz}
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region box block 0 20 0 20 0 20
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create_box 1 box
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Created orthogonal box = (0 0 0) to (72.3 72.3 72.3)
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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 32000 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 = 4.92441 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1600 -113280 0 -106662.09 18703.573
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50 781.69049 -109873.35 0 -106640.13 52273.088
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100 801.832 -109957.3 0 -106640.77 51322.821
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Loop time of 1.57335 on 4 procs for 100 steps with 32000 atoms
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Pair time (%) = 1.35199 (85.9304)
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Neigh time (%) = 0.160176 (10.1806)
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Comm time (%) = 0.0413526 (2.62832)
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Outpt time (%) = 0.000119448 (0.00759193)
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Other time (%) = 0.0197157 (1.2531)
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Nlocal: 8000 ave 8008 max 7993 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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Nghost: 9130.25 ave 9138 max 9122 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 301946 ave 302392 max 301360 min
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Histogram: 1 0 0 0 1 0 0 0 1 1
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Total # of neighbors = 1207784
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Ave neighs/atom = 37.7433
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Neighbor list builds = 13
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Dangerous builds = 0
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