59 lines
1.7 KiB
Plaintext
59 lines
1.7 KiB
Plaintext
LAMMPS (27 Apr 2010)
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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 1 by 1 processor grid
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using 4 OpenMP thread(s) per MPI task
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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 3.0 87287
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pair_style lj/cut/omp 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 = 12.7614 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 3 -6.7733681 0 -2.2735087 -3.7027964
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50 1.6634568 -4.7767061 0 -2.2815989 5.7060587
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100 1.6411943 -4.741815 0 -2.2801004 5.8702166
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150 1.6434235 -4.7448489 0 -2.2797906 5.868853
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200 1.6427413 -4.7436699 0 -2.279635 5.8804726
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250 1.6373146 -4.7362602 0 -2.2803651 5.8998494
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Loop time of 3.08512 on 1 procs / 4 threads for 250 steps with 32000 atoms
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Pair time (%) = 2.0054 (65.0024)
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Neigh time (%) = 0.70218 (22.7602)
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Comm time (%) = 0.0648439 (2.10183)
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Outpt time (%) = 0.150128 (4.86619)
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Other time (%) = 0.162566 (5.26935)
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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: 18806 ave 18806 max 18806 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1.21276e+06 ave 1.21276e+06 max 1.21276e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1212760
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Ave neighs/atom = 37.8987
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Neighbor list builds = 12
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Dangerous builds = 0
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