58 lines
1.4 KiB
Groff
58 lines
1.4 KiB
Groff
LAMMPS (12 Feb 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 box = (0 0 0) to (33.5919 33.5919 33.5919)
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2 by 2 by 2 processor grid
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create_atoms 1
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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 = 2.13618 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 0.77196819 -5.7795465 0 -4.6216304 0.079908069
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Loop time of 1.30724 on 8 procs for 100 steps with 32000 atoms
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Pair time (%) = 0.816335 (62.4473)
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Neigh time (%) = 0.0767174 (5.86866)
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Comm time (%) = 0.352994 (27.003)
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Outpt time (%) = 0.000502974 (0.0384761)
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Other time (%) = 0.060688 (4.64247)
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Nlocal: 4000 ave 4038 max 3962 min
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Histogram: 2 1 0 1 0 0 2 0 0 2
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Nghost: 5778.12 ave 5820 max 5742 min
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Histogram: 2 0 2 0 0 1 0 2 0 1
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Neighs: 150441 ave 152219 max 147904 min
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Histogram: 1 0 0 2 0 1 0 2 0 2
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Total # of neighbors = 1203529
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Ave neighs/atom = 37.6103
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Neighbor list builds = 5
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Dangerous builds = 0
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