forked from lijiext/lammps
59 lines
1.4 KiB
Groff
59 lines
1.4 KiB
Groff
LAMMPS (12 Feb 2007)
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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 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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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 = 2.55132 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 0.97000691 0.44751221 20.498199 22.400676 4.7159344
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Loop time of 0.567145 on 8 procs for 100 steps with 32000 atoms
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Pair time (%) = 0.0830945 (14.6514)
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Bond time (%) = 0.0505197 (8.90772)
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Neigh time (%) = 0.133964 (23.6207)
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Comm time (%) = 0.176345 (31.0935)
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Outpt time (%) = 0.000548124 (0.0966462)
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Other time (%) = 0.122674 (21.6301)
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Nlocal: 4000 ave 4029 max 3985 min
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Histogram: 2 0 2 1 2 0 0 0 0 1
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Nghost: 2592.25 ave 2602 max 2566 min
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Histogram: 1 0 0 0 0 1 1 1 0 4
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Neighs: 19477.4 ave 19776 max 19279 min
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Histogram: 1 2 2 0 0 0 1 1 0 1
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Total # of neighbors = 155819
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Ave neighs/atom = 4.86934
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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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