forked from lijiext/lammps
90 lines
3.3 KiB
Groff
90 lines
3.3 KiB
Groff
LAMMPS (30 Apr 2019)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
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using 1 OpenMP thread(s) per MPI task
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# AIREBO polyethelene benchmark
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units metal
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atom_style atomic
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read_data data.airebo
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orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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60 atoms
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read_data CPU = 0.000232458 secs
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replicate 17 16 2
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orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
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1 by 1 by 1 MPI processor grid
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32640 atoms
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replicate CPU = 0.00206327 secs
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neighbor 0.5 bin
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neigh_modify delay 5 every 1
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pair_style airebo 3.0 0 0
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pair_coeff * * CH.airebo C H
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Reading potential file CH.airebo with DATE: 2011-10-25
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velocity all create 300.0 761341
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fix 1 all nve
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timestep 0.0005
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thermo 10
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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 = 6.5
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ghost atom cutoff = 6.5
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binsize = 3.25, bins = 22 21 16
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair airebo, perpetual
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attributes: full, newton on, ghost
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pair build: full/bin/ghost
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stencil: full/ghost/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 34.21 | 34.21 | 34.21 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 300 -138442.83 0 -137177.16 2463.0755
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10 179.38448 -137931.29 0 -137174.48 15656.69
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20 206.89283 -138047.06 0 -137174.19 -24047.407
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30 150.81289 -137807.48 0 -137171.21 -16524.191
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40 173.24289 -137902.32 0 -137171.42 -5721.7187
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50 151.80722 -137812.37 0 -137171.91 3489.8954
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60 199.06038 -138013.7 0 -137173.88 17887.025
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70 217.84848 -138093.82 0 -137174.73 -12266.16
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80 202.34667 -138029.28 0 -137175.59 -7623.6634
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90 194.92367 -137997.12 0 -137174.75 -32277.173
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100 185.2078 -137954.64 0 -137173.26 -6888.5104
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Loop time of 9.70367 on 1 procs for 100 steps with 32640 atoms
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Performance: 0.445 ns/day, 53.909 hours/ns, 10.305 timesteps/s
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99.5% 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 | 7.2508 | 7.2508 | 7.2508 | 0.0 | 74.72
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Neigh | 2.3573 | 2.3573 | 2.3573 | 0.0 | 24.29
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Comm | 0.03116 | 0.03116 | 0.03116 | 0.0 | 0.32
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Output | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 0.02
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Modify | 0.0447 | 0.0447 | 0.0447 | 0.0 | 0.46
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Other | | 0.01819 | | | 0.19
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Nlocal: 32640 ave 32640 max 32640 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 26460 ave 26460 max 26460 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 4.90213e+06 ave 4.90213e+06 max 4.90213e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 4902134
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Ave neighs/atom = 150.188
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Neighbor list builds = 9
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Dangerous builds = 0
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Total wall time: 0:00:10
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