forked from lijiext/lammps
90 lines
3.2 KiB
Groff
90 lines
3.2 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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# REBO 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 = 0.000682831 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 = 0.00221777 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 rebo
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pair_coeff * * CH.rebo C H
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Reading potential file CH.rebo with DATE: 2018-7-3
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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 rebo, 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 2463.0748
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10 179.37985 -137931.27 0 -137174.48 15655.936
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20 206.87654 -138046.99 0 -137174.19 -24042.627
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30 150.80122 -137807.43 0 -137171.21 -16524.118
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40 173.24945 -137902.35 0 -137171.42 -5716.9119
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50 151.80455 -137812.36 0 -137171.91 3480.4584
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60 199.08777 -138013.82 0 -137173.88 17881.372
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70 217.85748 -138093.86 0 -137174.73 -12270.999
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80 202.37482 -138029.39 0 -137175.59 -7622.7319
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90 194.90628 -137997.05 0 -137174.75 -32267.471
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100 185.17818 -137954.51 0 -137173.26 -6901.7499
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Loop time of 6.35645 on 4 procs for 100 steps with 32640 atoms
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Performance: 0.680 ns/day, 35.314 hours/ns, 15.732 timesteps/s
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99.0% 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 | 4.4335 | 4.5041 | 4.56 | 2.1 | 70.86
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Neigh | 1.5332 | 1.5919 | 1.6466 | 3.6 | 25.04
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Comm | 0.098299 | 0.20854 | 0.26277 | 14.2 | 3.28
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Output | 0.0011072 | 0.0018047 | 0.0037503 | 2.6 | 0.03
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Modify | 0.028811 | 0.030358 | 0.031516 | 0.6 | 0.48
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Other | | 0.01977 | | | 0.31
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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 1.22735e+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: 0:00:06
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