forked from lijiext/lammps
59 lines
1.4 KiB
Groff
59 lines
1.4 KiB
Groff
LAMMPS (29 Jun 2012)
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# FENE beadspring benchmark
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units lj
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atom_style bond
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special_bonds fene
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read_data data.fene
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1 = max bonds/atom
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orthogonal box = (-16.796 -16.796 -16.796) to (16.796 16.796 16.796)
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1 by 2 by 2 MPI processor grid
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32000 atoms
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32000 velocities
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31680 bonds
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2 = max # of 1-2 neighbors
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2 = max # of special neighbors
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neighbor 0.4 bin
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neigh_modify delay 5 every 1
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bond_style fene
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bond_coeff 1 30.0 1.5 1.0 1.0
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pair_style lj/cut 1.12
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pair_modify shift yes
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pair_coeff 1 1 1.0 1.0 1.12
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fix 1 all nve
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fix 2 all langevin 1.0 1.0 10.0 904297
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timestep 0.012
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run 100
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Memory usage per processor = 4.85535 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0.97029772 0.44484087 20.494523 22.394765 4.6721833
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100 0.9736748 0.44378481 20.502389 22.40664 4.7809557
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Loop time of 0.242779 on 4 procs for 100 steps with 32000 atoms
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Pair time (%) = 0.0495595 (20.4134)
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Bond time (%) = 0.0221654 (9.12986)
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Neigh time (%) = 0.0930593 (38.3309)
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Comm time (%) = 0.019502 (8.03285)
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Outpt time (%) = 5.23329e-05 (0.0215558)
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Other time (%) = 0.0584403 (24.0714)
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Nlocal: 8000 ave 8023 max 7978 min
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Histogram: 1 0 0 0 1 1 0 0 0 1
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Nghost: 4158.75 ave 4175 max 4145 min
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Histogram: 1 0 1 0 0 0 1 0 0 1
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Neighs: 38940 ave 39184 max 38640 min
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Histogram: 1 0 0 0 0 1 1 0 0 1
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Total # of neighbors = 155760
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Ave neighs/atom = 4.8675
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Ave special neighs/atom = 1.98
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Neighbor list builds = 20
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Dangerous builds = 20
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