forked from lijiext/lammps
85 lines
2.6 KiB
Groff
85 lines
2.6 KiB
Groff
LAMMPS (16 Mar 2018)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
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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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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 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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Per MPI rank memory allocation (min/avg/max) = 4.605 | 4.605 | 4.606 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 0.9736748 0.44378481 20.502389 22.40664 4.7809557
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Loop time of 0.184782 on 4 procs for 100 steps with 32000 atoms
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Performance: 561093.346 tau/day, 541.178 timesteps/s
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98.4% CPU use with 4 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 | 0.033747 | 0.034391 | 0.035036 | 0.3 | 18.61
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Bond | 0.012475 | 0.012579 | 0.012812 | 0.1 | 6.81
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Neigh | 0.083916 | 0.083953 | 0.084022 | 0.0 | 45.43
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Comm | 0.012409 | 0.01363 | 0.014534 | 0.7 | 7.38
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Output | 4.1246e-05 | 5.9545e-05 | 0.00010443 | 0.0 | 0.03
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Modify | 0.036675 | 0.037876 | 0.038357 | 0.4 | 20.50
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Other | | 0.002294 | | | 1.24
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Nlocal: 8000 ave 8023 max 7978 min
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Histogram: 1 0 0 0 1 1 0 0 0 1
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Nghost: 4158.75 ave 4175 max 4145 min
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Histogram: 1 0 1 0 0 0 1 0 0 1
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Neighs: 38940 ave 39184 max 38640 min
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Histogram: 1 0 0 0 0 1 1 0 0 1
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Total # of neighbors = 155760
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Ave neighs/atom = 4.8675
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Ave special neighs/atom = 1.98
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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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