forked from lijiext/lammps
53 lines
1.3 KiB
Groff
53 lines
1.3 KiB
Groff
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LAMMPS (29 Jun 2012)
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# DPD benchmark
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units lj
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atom_style atomic
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communicate single vel yes
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lattice fcc 3.0
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Lattice spacing in x,y,z = 1.10064 1.10064 1.10064
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region box block 0 20 0 20 0 20
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create_box 1 box
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Created orthogonal box = (0 0 0) to (22.0128 22.0128 22.0128)
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1 by 2 by 2 MPI processor grid
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create_atoms 1 box
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Created 32000 atoms
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mass 1 1.0
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velocity all create 1.0 87287 loop geom
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pair_style dpd 1.0 1.0 928948
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pair_coeff 1 1 25.0 4.5
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neighbor 0.5 bin
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neigh_modify delay 0 every 1
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fix 1 all nve
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timestep 0.04
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run 100
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Memory usage per processor = 3.88609 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1 3.6872574 0 5.1872105 28.911346
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100 1.0219182 4.5817845 0 6.1146139 23.803115
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Loop time of 1.10533 on 4 procs for 100 steps with 32000 atoms
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Pair time (%) = 0.521759 (47.2037)
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Neigh time (%) = 0.488133 (44.1616)
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Comm time (%) = 0.0682133 (6.17129)
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Outpt time (%) = 7.55787e-05 (0.00683763)
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Other time (%) = 0.0271527 (2.45652)
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Nlocal: 8000 ave 8014 max 7986 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Nghost: 6744 ave 6764 max 6726 min
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Histogram: 1 0 0 1 0 1 0 0 0 1
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Neighs: 165107 ave 166433 max 163419 min
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Histogram: 1 0 1 0 0 0 0 0 0 2
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Total # of neighbors = 660428
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Ave neighs/atom = 20.6384
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Neighbor list builds = 50
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Dangerous builds = 0
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