forked from lijiext/lammps
74 lines
1.7 KiB
Groff
74 lines
1.7 KiB
Groff
LAMMPS (1 Oct 2006)
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# FENE beadspring benchmark
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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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units lj
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atom_style bond
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atom_modify map hash
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special_bonds 0.0 1.0 1.0
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read_data data.chain
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1 = max bonds/atom
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2 by 2 by 2 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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replicate $x $y $z
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replicate 2 $y $z
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replicate 2 2 $z
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replicate 2 2 2
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2 by 2 by 2 processor grid
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256000 atoms
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253440 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 every 1 delay 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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thermo 100
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timestep 0.012
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run 100
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Memory usage per processor = 10.1502 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0.97027119 0.44484087 20.494523 22.394765 4.6721833
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100 0.97424237 0.44152909 20.501694 22.404581 4.6873411
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Loop time of 5.67904 on 8 procs for 100 steps with 256000 atoms
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Pair time (%) = 1.11213 (19.5831)
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Bond time (%) = 0.547845 (9.64677)
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Neigh time (%) = 1.54568 (27.2173)
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Comm time (%) = 1.02577 (18.0624)
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Outpt time (%) = 0.00302154 (0.0532051)
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Other time (%) = 1.44459 (25.4372)
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Nlocal: 32000 ave 32058 max 31953 min
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Histogram: 1 1 0 1 2 1 1 0 0 1
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Nghost: 9505.38 ave 9533 max 9479 min
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Histogram: 2 0 0 1 0 2 1 1 0 1
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Neighs: 155776 ave 156274 max 155380 min
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Histogram: 1 0 1 1 3 1 0 0 0 1
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Total # of neighbors = 1246208
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Ave neighs/atom = 4.868
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Ave special neighs/atom = 1.98
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Neighbor list builds = 25
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Dangerous builds = 0
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