forked from lijiext/lammps
61 lines
1.5 KiB
Groff
61 lines
1.5 KiB
Groff
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LAMMPS (5 Oct 2007)
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# bulk Cu lattice
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variable x index 20
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variable y index 20
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variable z index 20
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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 $x 0 $y 0 $z
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region box block 0 20 0 $y 0 $z
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region box block 0 20 0 20 0 $z
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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 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 = 4.42085 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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50 781.55267 -109870.85 0 -106638.19 52764.534
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100 805.29574 -109970.16 0 -106639.3 51178.427
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Loop time of 3.11047 on 4 procs for 100 steps with 32000 atoms
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Pair time (%) = 2.61131 (83.9521)
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Neigh time (%) = 0.222731 (7.1607)
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Comm time (%) = 0.20405 (6.56012)
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Outpt time (%) = 0.000865459 (0.0278241)
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Other time (%) = 0.0715173 (2.29925)
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Nlocal: 8000 ave 8023 max 7981 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Nghost: 9130 ave 9150 max 9105 min
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Histogram: 1 0 1 0 0 0 0 0 0 2
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Neighs: 302142 ave 303202 max 300766 min
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Histogram: 1 0 0 0 1 0 0 0 1 1
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Total # of neighbors = 1208570
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Ave neighs/atom = 37.7678
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Neighbor list builds = 13
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Dangerous builds = 0
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