69 lines
1.9 KiB
Plaintext
69 lines
1.9 KiB
Plaintext
LAMMPS (7 Jan 2012)
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using 4 OpenMP thread(s) per MPI task
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variable x index 1
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variable y index 1
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variable z index 1
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variable xx equal 10*$x
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variable xx equal 10*1
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variable yy equal 10*$y
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variable yy equal 10*1
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variable zz equal 10*$z
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variable zz equal 10*1
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units lj
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atom_style atomic
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newton off
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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 ${xx} 0 ${yy} 0 ${zz}
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region box block 0 10 0 ${yy} 0 ${zz}
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region box block 0 10 0 10 0 ${zz}
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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 3 MPI 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 1.44 87287 loop geom
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pair_style lj/expand 2.5
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pair_coeff 1 1 1.0 1.0 0.1 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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timestep 0.003
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thermo 100
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run 400
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Memory usage per processor = 2.87821 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 -7.4738526 0 -5.3143926 3.8049679
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100 0.74137339 -6.4690955 0 -5.3573134 8.1807277
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200 0.74251754 -6.4705792 0 -5.3570813 8.1819093
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300 0.74457352 -6.4733953 0 -5.3568143 8.1713912
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400 0.74303942 -6.4707303 0 -5.3564498 8.1816508
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Loop time of 1.48948 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
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Pair time (%) = 1.19866 (80.4756)
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Neigh time (%) = 0.107824 (7.23905)
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Comm time (%) = 0.17051 (11.4477)
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Outpt time (%) = 0.0021193 (0.142285)
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Other time (%) = 0.0103583 (0.695429)
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Nlocal: 1333.33 ave 1400 max 1297 min
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Histogram: 2 0 0 0 0 0 0 0 0 1
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Nghost: 3641.67 ave 3793 max 3339 min
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Histogram: 1 0 0 0 0 0 0 0 0 2
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Neighs: 70404 ave 73270 max 68898 min
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Histogram: 2 0 0 0 0 0 0 0 0 1
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Total # of neighbors = 211212
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Ave neighs/atom = 52.803
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Neighbor list builds = 20
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Dangerous builds = 0
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