70 lines
1.9 KiB
Plaintext
70 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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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 lj/class2 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 -4.7399617 0 -2.5805017 -4.550211
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100 1.1286577 -4.2758191 0 -2.5832557 -0.04474422
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200 1.1581789 -4.3192774 0 -2.5824434 -0.13340207
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300 1.1653958 -4.3309774 0 -2.5833206 -0.12270465
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400 1.1564998 -4.3178433 0 -2.5835272 -0.083895089
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Loop time of 0.886729 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
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Pair time (%) = 0.726795 (81.9636)
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Neigh time (%) = 0.115138 (12.9846)
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Comm time (%) = 0.0338599 (3.81852)
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Outpt time (%) = 0.000642379 (0.0724437)
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Other time (%) = 0.0102931 (1.16079)
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Nlocal: 1333.33 ave 1356 max 1319 min
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Histogram: 1 1 0 0 0 0 0 0 0 1
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Nghost: 3417.33 ave 3456 max 3360 min
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Histogram: 1 0 0 0 0 0 0 1 0 1
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Neighs: 66251.7 ave 67479 max 65247 min
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Histogram: 1 0 0 1 0 0 0 0 0 1
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Total # of neighbors = 198755
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Ave neighs/atom = 49.6887
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Neighbor list builds = 20
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Dangerous builds = 0
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