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 0.8
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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/cut/gpu 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 = 4.35762 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 -6.7733683 0 -4.6139083 -5.0199729
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100 0.75511425 -5.754236 0 -4.6218478 0.21713038
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200 0.76651684 -5.7726772 0 -4.6231894 0.12464731
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300 0.7532488 -5.7528764 0 -4.6232856 0.23761526
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400 0.74467804 -5.7398088 0 -4.623071 0.3105828
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Loop time of 0.341523 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms
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Pair time (%) = 0.182908 (53.5564)
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Neigh time (%) = 0.12242 (35.8453)
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Comm time (%) = 0.0251288 (7.35787)
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Outpt time (%) = 0.00057896 (0.169523)
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Other time (%) = 0.0104878 (3.07089)
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Nlocal: 1333.33 ave 1377 max 1304 min
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Histogram: 1 0 1 0 0 0 0 0 0 1
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Nghost: 3488.67 ave 3570 max 3369 min
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Histogram: 1 0 0 0 0 0 0 1 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: 99934 ave 103459 max 97628 min
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Histogram: 1 1 0 0 0 0 0 0 0 1
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Total # of neighbors = 299802
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Ave neighs/atom = 74.9505
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Neighbor list builds = 20
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Dangerous builds = 0
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