forked from lijiext/lammps
51 lines
1.3 KiB
Groff
51 lines
1.3 KiB
Groff
LAMMPS (29 Jun 2012)
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# 3d Lennard-Jones melt
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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 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 2 by 2 MPI 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 5 every 1
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fix 1 all nve
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run 100
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Memory usage per processor = 4.61801 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 0.75745998 -5.7584998 0 -4.6223453 0.20729996
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Loop time of 0.720234 on 4 procs for 100 steps with 32000 atoms
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Pair time (%) = 0.515158 (71.5264)
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Neigh time (%) = 0.143012 (19.8563)
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Comm time (%) = 0.0423787 (5.88401)
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Outpt time (%) = 0.000118494 (0.0164522)
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Other time (%) = 0.0195675 (2.71682)
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Nlocal: 8000 ave 8041 max 7958 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 9011 ave 9065 max 8961 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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Neighs: 300794 ave 304843 max 297317 min
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Histogram: 1 0 0 1 1 0 0 0 0 1
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Total # of neighbors = 1203176
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Ave neighs/atom = 37.5992
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Neighbor list builds = 11
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Dangerous builds = 0
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