forked from lijiext/lammps
84 lines
2.0 KiB
Groff
84 lines
2.0 KiB
Groff
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LAMMPS (30 Apr 2015)
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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 fene
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read_data data.chain
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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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reading atoms ...
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32000 atoms
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reading velocities ...
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32000 velocities
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scanning bonds ...
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1 = max bonds/atom
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reading bonds ...
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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 1
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orthogonal box = (-16.796 -16.796 -16.796) to (50.388 50.388 16.796)
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2 by 2 by 1 MPI processor grid
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128000 atoms
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126720 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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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 1 steps, check yes
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master list distance cutoff = 1.52
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Memory usage per processor = 12.8735 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0.97027498 0.44484087 20.494523 22.394765 4.6721833
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100 0.97682955 0.44239968 20.500229 22.407862 4.6527025
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Loop time of 1.19919 on 4 procs for 100 steps with 128000 atoms
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Pair time (%) = 0.227794 (18.9957)
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Bond time (%) = 0.0981662 (8.18606)
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Neigh time (%) = 0.527868 (44.0188)
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Comm time (%) = 0.0980042 (8.17255)
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Outpt time (%) = 0.000200272 (0.0167006)
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Other time (%) = 0.247155 (20.6102)
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Nlocal: 32000 ave 32015 max 31983 min
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Histogram: 1 0 1 0 0 0 0 0 1 1
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Nghost: 9492 ave 9522 max 9432 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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Neighs: 155837 ave 156079 max 155506 min
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Histogram: 1 0 0 0 0 1 0 0 1 1
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Total # of neighbors = 623349
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Ave neighs/atom = 4.86991
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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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