forked from lijiext/lammps
79 lines
2.3 KiB
Groff
79 lines
2.3 KiB
Groff
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LAMMPS (6 Oct 2016)
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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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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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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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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 1.52
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ghost atom cutoff = 1.52
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binsize = 0.76 -> bins = 45 45 45
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Memory usage per processor = 4.14663 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 0.97145835 0.43803883 20.502691 22.397872 4.626988
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Loop time of 0.269205 on 4 procs for 100 steps with 32000 atoms
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Performance: 385133.446 tau/day, 371.464 timesteps/s
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99.8% CPU use with 4 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.049383 | 0.049756 | 0.049988 | 0.1 | 18.48
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Bond | 0.022701 | 0.022813 | 0.022872 | 0.0 | 8.47
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Neigh | 0.11982 | 0.12002 | 0.12018 | 0.0 | 44.58
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Comm | 0.020274 | 0.021077 | 0.022348 | 0.5 | 7.83
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Output | 5.3167e-05 | 5.6148e-05 | 6.3181e-05 | 0.1 | 0.02
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Modify | 0.046276 | 0.046809 | 0.047016 | 0.1 | 17.39
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Other | | 0.008669 | | | 3.22
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Nlocal: 8000 ave 8030 max 7974 min
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Histogram: 1 0 0 1 0 1 0 0 0 1
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Nghost: 4177 ave 4191 max 4160 min
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Histogram: 1 0 0 0 1 0 0 1 0 1
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Neighs: 38995.8 ave 39169 max 38852 min
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Histogram: 1 0 0 1 1 0 0 0 0 1
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Total # of neighbors = 155983
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Ave neighs/atom = 4.87447
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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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Total wall time: 0:00:00
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