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 lj96/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 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 -4.553072 0 -2.393612 -1.9972702
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100 0.73039551 -3.4964558 0 -2.4011364 1.8228744
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200 0.71756722 -3.4763271 0 -2.4002453 1.8951706
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300 0.71931419 -3.4790723 0 -2.4003708 1.8942588
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400 0.71484592 -3.4709921 0 -2.3989913 1.9208387
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Loop time of 0.917244 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
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Pair time (%) = 0.741661 (80.8575)
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Neigh time (%) = 0.113885 (12.416)
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Comm time (%) = 0.0494455 (5.39066)
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Outpt time (%) = 0.00173831 (0.189515)
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Other time (%) = 0.0105147 (1.14633)
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Nlocal: 1333.33 ave 1338 max 1329 min
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Histogram: 1 0 0 0 1 0 0 0 0 1
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Nghost: 3425.67 ave 3441 max 3416 min
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Histogram: 1 1 0 0 0 0 0 0 0 1
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Neighs: 64971.7 ave 65196 max 64613 min
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Histogram: 1 0 0 0 0 0 0 0 1 1
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Total # of neighbors = 194915
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Ave neighs/atom = 48.7287
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Neighbor list builds = 20
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Dangerous builds = 0
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