mirror of https://github.com/lammps/lammps.git
58 lines
1.6 KiB
Groff
58 lines
1.6 KiB
Groff
LAMMPS (5 Oct 2007)
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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 10 0 10 0 10
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create_box 1 box
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Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
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1 by 1 by 1 processor grid
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create_atoms 1 box
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Created 4000 atoms
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mass 1 1.0
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velocity all create 3.0 87287
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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 every 20 delay 0 check no
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fix 1 all nve
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dump id all atom 50 dump.melt
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thermo 50
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run 250
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Memory usage per processor = 2.19355 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 3 -6.7733681 0 -2.2744931 -3.7033504
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50 1.6758903 -4.7955425 0 -2.2823355 5.670064
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100 1.6458363 -4.7492704 0 -2.2811332 5.8691042
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150 1.6324555 -4.7286791 0 -2.280608 5.9589514
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200 1.6630725 -4.7750988 0 -2.2811136 5.7364886
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250 1.6275257 -4.7224992 0 -2.281821 5.9567365
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Loop time of 1.26858 on 1 procs for 250 steps with 4000 atoms
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Pair time (%) = 1.07206 (84.5081)
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Neigh time (%) = 0.116591 (9.19066)
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Comm time (%) = 0.0210657 (1.66057)
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Outpt time (%) = 0.027663 (2.18062)
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Other time (%) = 0.0312083 (2.46009)
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Nlocal: 4000 ave 4000 max 4000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 5499 ave 5499 max 5499 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 151513 ave 151513 max 151513 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 151513
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Ave neighs/atom = 37.8783
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Neighbor list builds = 12
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Dangerous builds = 0
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