forked from lijiext/lammps
58 lines
1.5 KiB
Groff
58 lines
1.5 KiB
Groff
LAMMPS (5 Oct 2007)
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# 3d Lennard-Jones melt
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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 lj
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atom_style atomic
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lattice fcc 0.8442
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Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
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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 (33.5919 33.5919 33.5919)
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1 by 1 by 1 processor grid
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create_atoms 1 box
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Created 32000 atoms
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mass 1 1.0
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velocity all create 1.44 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify delay 0 every 20 check no
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fix 1 all nve
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run 100
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Memory usage per processor = 12.8375 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 -6.7733681 0 -4.6134356 -5.0197073
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100 0.77218928 -5.7804197 0 -4.6221719 0.072558996
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Loop time of 4.11023 on 1 procs for 100 steps with 32000 atoms
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Pair time (%) = 3.54178 (86.1699)
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Neigh time (%) = 0.351553 (8.55311)
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Comm time (%) = 0.0573781 (1.39598)
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Outpt time (%) = 0.000291109 (0.00708254)
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Other time (%) = 0.159229 (3.87395)
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Nlocal: 32000 ave 32000 max 32000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 19665 ave 19665 max 19665 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1.20232e+06 ave 1.20232e+06 max 1.20232e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1202315
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Ave neighs/atom = 37.5723
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Neighbor list builds = 5
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Dangerous builds = 0
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