72 lines
2.0 KiB
Plaintext
72 lines
2.0 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 87287 loop geom
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pair_style morse/gpu 2.5
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pair_coeff 1 1 2.5 2.0 1.5
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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 = 4.35997 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 -31.742119 0 -29.582659 9.6523663
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100 0.64007257 -30.749402 0 -29.789533 9.7272792
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200 0.65882023 -30.770424 0 -29.782441 9.7198625
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300 0.68158708 -30.811513 0 -29.789388 9.7014698
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400 0.67452688 -30.809222 0 -29.797685 9.6925479
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Loop time of 0.330075 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
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Pair time (%) = 0.137246 (41.5802)
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Neigh time (%) = 0.120063 (36.3745)
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Comm time (%) = 0.0614668 (18.6221)
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Outpt time (%) = 0.000682036 (0.206631)
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Other time (%) = 0.0106171 (3.21657)
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Nlocal: 1333.33 ave 1399 max 1298 min
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Histogram: 2 0 0 0 0 0 0 0 0 1
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Nghost: 3526.67 ave 3629 max 3341 min
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Histogram: 1 0 0 0 0 0 0 0 0 2
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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: 101647 ave 106570 max 98642 min
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Histogram: 1 1 0 0 0 0 0 0 0 1
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Total # of neighbors = 304942
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Ave neighs/atom = 76.2355
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Neighbor list builds = 20
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Dangerous builds = 0
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