78 lines
2.4 KiB
Plaintext
78 lines
2.4 KiB
Plaintext
LAMMPS (7 Jan 2012)
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using 4 OpenMP thread(s) per MPI task
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package gpu force 0 0 1
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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 817047 loop geom
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pair_style buck/gpu 3.0
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pair_coeff 1 1 25.0 2.0 1.0
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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 0.001
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thermo 10
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run 100
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Memory usage per processor = 4.35871 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 368.57615 0 370.73561 104.08099
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10 1.4548218 368.55393 0 370.73561 104.07856
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20 1.4999131 368.42078 0 370.67009 104.04317
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30 1.5726123 367.6495 0 370.00783 103.74638
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40 1.6544249 368.39545 0 370.87646 104.06928
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50 1.722881 371.3936 0 373.97728 105.28712
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60 1.7783987 375.35637 0 378.0233 106.84887
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70 1.8362262 379.23623 0 381.98988 108.31879
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80 1.9169295 382.35678 0 385.23145 109.41401
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90 2.0456292 384.59392 0 387.6616 110.06478
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100 2.2828618 385.96025 0 389.38369 110.21095
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Loop time of 0.105449 on 12 procs (3 MPI x 4 OpenMP) for 100 steps with 4000 atoms
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Pair time (%) = 0.0377374 (35.7872)
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Neigh time (%) = 0.0440886 (41.8102)
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Comm time (%) = 0.0176921 (16.7778)
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Outpt time (%) = 0.00322501 (3.05835)
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Other time (%) = 0.00270621 (2.56636)
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Nlocal: 1333.33 ave 1400 max 1293 min
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Histogram: 1 1 0 0 0 0 0 0 0 1
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Nghost: 4257 ave 4345 max 4183 min
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Histogram: 1 0 0 1 0 0 0 0 0 1
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Neighs: 0 ave 0 max 0 min
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Histogram: 3 0 0 0 0 0 0 0 0 0
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FullNghs: 170905 ave 179408 max 165388 min
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Histogram: 1 1 0 0 0 0 0 0 0 1
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Total # of neighbors = 512714
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Ave neighs/atom = 128.179
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Neighbor list builds = 5
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Dangerous builds = 0
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