forked from lijiext/lammps
60 lines
1.5 KiB
Groff
60 lines
1.5 KiB
Groff
LAMMPS (14 Aug 2013)
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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.chain
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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 1 by 1 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 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 = 11.5156 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 0.9729966 0.4361122 20.507698 22.40326 4.6548819
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Loop time of 0.992695 on 1 procs for 100 steps with 32000 atoms
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Pair time (%) = 0.200438 (20.1913)
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Bond time (%) = 0.0872233 (8.78652)
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Neigh time (%) = 0.450228 (45.3541)
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Comm time (%) = 0.0333259 (3.35712)
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Outpt time (%) = 9.58443e-05 (0.00965496)
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Other time (%) = 0.221384 (22.3013)
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Nlocal: 32000 ave 32000 max 32000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 9493 ave 9493 max 9493 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 155873 ave 155873 max 155873 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 155873
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Ave neighs/atom = 4.87103
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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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