forked from lijiext/lammps
88 lines
3.1 KiB
Groff
88 lines
3.1 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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# REBO polyethelene benchmark
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units metal
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atom_style atomic
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read_data data.rebo
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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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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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Time spent = 0.000838995 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.airebo C H
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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 -138442.48 0 -137176.8 2464.5258
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10 179.38052 -137930.92 0 -137174.12 15656.95
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20 206.87725 -138046.63 0 -137173.83 -24042.005
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30 150.80048 -137807.07 0 -137170.86 -16524.069
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40 173.25027 -137902 0 -137171.07 -5716.7297
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50 151.80552 -137812.01 0 -137171.55 3481.1096
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60 199.08762 -138013.46 0 -137173.53 17882.906
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70 217.8592 -138093.51 0 -137174.38 -12269.648
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80 202.37612 -138029.05 0 -137175.24 -7622.1573
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90 194.905 -137996.68 0 -137174.4 -32267.297
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100 185.17966 -137954.16 0 -137172.9 -6902.1493
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Loop time of 1.52214 on 4 procs for 100 steps with 32640 atoms
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Performance: 2.838 ns/day, 8.456 hours/ns, 65.697 timesteps/s
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98.9% 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 | 0.88531 | 0.90632 | 0.92546 | 1.6 | 59.54
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Neigh | 0.53954 | 0.54258 | 0.54621 | 0.3 | 35.65
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Comm | 0.035654 | 0.058364 | 0.079543 | 7.0 | 3.83
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Output | 0.00048494 | 0.00065351 | 0.0011017 | 0.0 | 0.04
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Modify | 0.0090034 | 0.0090633 | 0.0091114 | 0.0 | 0.60
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Other | | 0.005168 | | | 0.34
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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 = 4902132
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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: 0:00:01
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