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 1 by 1 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 = 12.0423 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 0.977647 on 1 procs for 100 steps with 32000 atoms
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Performance: 106050.541 tau/day, 102.286 timesteps/s
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99.9% CPU use with 1 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 | 0.19421 | 0.19421 | 0.19421 | 0.0 | 19.86
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Bond | 0.08741 | 0.08741 | 0.08741 | 0.0 | 8.94
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Neigh | 0.45791 | 0.45791 | 0.45791 | 0.0 | 46.84
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Comm | 0.032649 | 0.032649 | 0.032649 | 0.0 | 3.34
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Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01
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Modify | 0.18071 | 0.18071 | 0.18071 | 0.0 | 18.48
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Other | | 0.02464 | | | 2.52
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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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Total wall time: 0:00:01
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