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 4 MPI processor grid
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reading atoms ...
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60 atoms
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read_data CPU = 0.000363827 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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2 by 2 by 1 MPI processor grid
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32640 atoms
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replicate CPU = 0.00244427 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) = 11.75 | 11.94 | 12.13 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 6.71962 on 4 procs for 100 steps with 32640 atoms
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Performance: 0.643 ns/day, 37.331 hours/ns, 14.882 timesteps/s
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96.6% 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 | 4.4598 | 4.6375 | 4.7708 | 5.5 | 69.01
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Neigh | 1.5903 | 1.6452 | 1.7207 | 3.8 | 24.48
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Comm | 0.16708 | 0.37041 | 0.56709 | 25.1 | 5.51
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Output | 0.001061 | 0.0059808 | 0.0090635 | 4.3 | 0.09
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Modify | 0.030086 | 0.03154 | 0.032522 | 0.5 | 0.47
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Other | | 0.02897 | | | 0.43
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Nlocal: 8160 ave 8163 max 8157 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Nghost: 11605.8 ave 11615 max 11593 min
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Histogram: 1 0 0 0 0 0 2 0 0 1
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 1.22553e+06 ave 1.22734e+06 max 1.22455e+06 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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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: 0:00:07
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