74 lines
1.9 KiB
Plaintext
74 lines
1.9 KiB
Plaintext
LAMMPS (7 Jan 2012)
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using 4 OpenMP thread(s) per MPI task
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# bulk Cu lattice
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newton off
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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 2 box
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Created orthogonal box = (0 0 0) to (72.3 72.3 72.3)
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1 by 1 by 3 MPI processor grid
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create_atoms 1 box
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Created 32000 atoms
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set type 1 type/fraction 2 0.5 945143
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16017 settings made for type/fraction
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pair_style eam/alloy
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pair_coeff * * ../potentials/AlCu.eam.alloy Al Cu
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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 = 13.0194 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1600 -111003.82 0 -104385.91 261404.94
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50 862.05426 -107947.03 0 -104381.41 292043.04
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100 866.3735 -107965.01 0 -104381.52 291922.61
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Loop time of 9.79571 on 12 procs (3 MPI x 4 OpenMP) for 100 steps with 32000 atoms
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Pair time (%) = 8.45645 (86.3281)
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Neigh time (%) = 1.22008 (12.4553)
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Comm time (%) = 0.0760776 (0.776642)
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Outpt time (%) = 0.0014317 (0.0146156)
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Other time (%) = 0.0416664 (0.425354)
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Nlocal: 10666.7 ave 10873 max 10400 min
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Histogram: 1 0 0 0 0 0 1 0 0 1
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Nghost: 15397.3 ave 15684 max 14972 min
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Histogram: 1 0 0 0 0 0 0 1 0 1
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Neighs: 1.00927e+06 ave 1.0318e+06 max 980619 min
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Histogram: 1 0 0 0 0 0 1 0 0 1
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Total # of neighbors = 3027804
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Ave neighs/atom = 94.6189
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Neighbor list builds = 19
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Dangerous builds = 18
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