91 lines
2.9 KiB
Groff
91 lines
2.9 KiB
Groff
LAMMPS (9 Oct 2020)
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using 1 OpenMP thread(s) per MPI task
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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.fene
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Reading data file ...
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orthogonal box = (-16.796000 -16.796000 -16.796000) to (16.796000 16.796000 16.796000)
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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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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0.0 1.0 1.0
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special bond factors coul: 0.0 1.0 1.0
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2 = max # of 1-2 neighbors
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2 = max # of special neighbors
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special bonds CPU = 0.003 seconds
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read_data CPU = 0.054 seconds
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neighbor 0.4 bin
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neigh_modify delay 5 every 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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timestep 0.012
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run 100
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Neighbor list info ...
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update every 1 steps, delay 5 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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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut, perpetual
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attributes: half, newton on
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pair build: half/bin/newton
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stencil: half/bin/3d/newton
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bin: standard
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WARNING: Communication cutoff 1.52 is shorter than a bond length based estimate of 1.855. This may lead to errors. (src/comm.cpp:667)
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Per MPI rank memory allocation (min/avg/max) = 13.20 | 13.20 | 13.20 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 0.648089 on 1 procs for 100 steps with 32000 atoms
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Performance: 159978.044 tau/day, 154.300 timesteps/s
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99.9% CPU use with 1 MPI tasks x 1 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 | 0.12174 | 0.12174 | 0.12174 | 0.0 | 18.78
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Bond | 0.050688 | 0.050688 | 0.050688 | 0.0 | 7.82
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Neigh | 0.33136 | 0.33136 | 0.33136 | 0.0 | 51.13
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Comm | 0.014753 | 0.014753 | 0.014753 | 0.0 | 2.28
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Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02
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Modify | 0.12378 | 0.12378 | 0.12378 | 0.0 | 19.10
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Other | | 0.005668 | | | 0.87
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Nlocal: 32000.0 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: 9493.00 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: 155873.0 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 = 4.8710312
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Ave special neighs/atom = 1.9800000
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Neighbor list builds = 20
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Dangerous builds = 20
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Total wall time: 0:00:00
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