58 lines
1.6 KiB
Plaintext
58 lines
1.6 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 2 by 2 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 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 = 4.07629 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 1.6751964 -4.793906 0 -2.28119 5.6449888
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100 1.6492395 -4.7543479 0 -2.2805659 5.8242183
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150 1.6468325 -4.7503201 0 -2.2801485 5.857928
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200 1.64095 -4.741475 0 -2.280127 5.8888655
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250 1.6425393 -4.7441579 0 -2.2804259 5.8751067
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Loop time of 1.92854 on 4 procs for 250 steps with 32000 atoms
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Pair time (%) = 1.47023 (76.2352)
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Neigh time (%) = 0.179643 (9.31497)
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Comm time (%) = 0.091209 (4.72943)
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Outpt time (%) = 0.15008 (7.78206)
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Other time (%) = 0.0373819 (1.93835)
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Nlocal: 8000 ave 8011 max 7981 min
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Histogram: 1 0 0 0 0 0 0 2 0 1
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Nghost: 8616 ave 8628 max 8605 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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Neighs: 303098 ave 306712 max 300441 min
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Histogram: 1 0 1 0 1 0 0 0 0 1
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Total # of neighbors = 1212392
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Ave neighs/atom = 37.8873
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Neighbor list builds = 12
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Dangerous builds = 0
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