forked from lijiext/lammps
58 lines
1.6 KiB
Groff
58 lines
1.6 KiB
Groff
LAMMPS (29 Jun 2012)
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# bulk CdTe via BOP
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units metal
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atom_style atomic
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lattice custom 6.82884 basis 0.0 0.0 0.0 basis 0.25 0.25 0.25 basis 0.0 0.5 0.5 basis 0.25 0.75 0.75 basis 0.5 0.0 0.5 basis 0.75 0.25 0.75 basis 0.5 0.5 0.0 basis 0.75 0.75 0.25
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Lattice spacing in x,y,z = 6.82884 6.82884 6.82884
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region box block 0 20 0 20 0 10
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create_box 2 box
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Created orthogonal box = (0 0 0) to (136.577 136.577 68.2884)
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2 by 2 by 1 MPI processor grid
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create_atoms 1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2
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Created 32000 atoms
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pair_style bop 4.9
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pair_coeff * * CdTe.bop Cd Te
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mass 1 112.4
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mass 2 127.6
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communicate single cutoff 14.7
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velocity all create 1000.0 376847 loop geom
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neighbor 0.1 bin
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neigh_modify delay 5 every 1
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fix 1 all nve
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timestep 0.001
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run 100
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Memory usage per processor = 26.6187 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1000 -69539.48 0 -65403.285 3468.3799
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100 572.83068 -67772.68 0 -65403.34 1847.9403
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Loop time of 20.6725 on 4 procs for 100 steps with 32000 atoms
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Pair time (%) = 19.6654 (95.1287)
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Neigh time (%) = 0.355175 (1.71811)
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Comm time (%) = 0.625993 (3.02815)
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Outpt time (%) = 7.26581e-05 (0.000351473)
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Other time (%) = 0.025782 (0.124717)
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Nlocal: 8000 ave 8005 max 7996 min
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Histogram: 1 0 1 0 0 1 0 0 0 1
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Nghost: 15171 ave 15175 max 15166 min
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Histogram: 1 0 0 0 1 0 0 1 0 1
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 35272.5 ave 35327 max 35221 min
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Histogram: 1 0 0 1 0 1 0 0 0 1
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Total # of neighbors = 141090
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Ave neighs/atom = 4.40906
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Neighbor list builds = 14
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Dangerous builds = 0
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