forked from lijiext/lammps
88 lines
3.2 KiB
Groff
88 lines
3.2 KiB
Groff
LAMMPS (27 Nov 2018)
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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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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 = 0.000637531 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/morse 3.0 1 1
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pair_coeff * * ../../potentials/CH.airebo-m C H
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Reading potential file ../../potentials/CH.airebo-m with DATE: 2016-03-15
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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 = 10.7
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ghost atom cutoff = 10.7
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binsize = 5.35, bins = 14 13 10
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair airebo/morse, 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) = 29.37 | 29.75 | 30.13 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 300 -139283.82 0 -138018.14 152.25271
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10 166.76148 -138718.75 0 -138015.19 17412.343
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20 207.7293 -138891.79 0 -138015.4 -19395.339
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30 138.54469 -138596.42 0 -138011.92 -11909.248
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40 153.95239 -138661.7 0 -138012.19 -2448.7701
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50 126.22907 -138545.12 0 -138012.57 5206.1374
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60 181.02757 -138778.28 0 -138014.54 22506.777
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70 185.72779 -138799.18 0 -138015.61 -10803.744
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80 164.28396 -138709.5 0 -138016.4 -1524.7353
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90 180.26403 -138776.42 0 -138015.9 -27143.467
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100 164.05694 -138706.58 0 -138014.44 5157.5516
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Loop time of 18.1922 on 4 procs for 100 steps with 32640 atoms
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Performance: 0.237 ns/day, 101.068 hours/ns, 5.497 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 | 15.968 | 16.084 | 16.308 | 3.4 | 88.41
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Neigh | 1.6017 | 1.6334 | 1.7006 | 3.1 | 8.98
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Comm | 0.1603 | 0.45122 | 0.59951 | 26.0 | 2.48
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Output | 0.00042605 | 0.00073195 | 0.0016003 | 0.0 | 0.00
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Modify | 0.0092106 | 0.010544 | 0.014411 | 2.2 | 0.06
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Other | | 0.01193 | | | 0.07
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Nlocal: 8160 ave 8167 max 8153 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Nghost: 22581 ave 22594 max 22569 min
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Histogram: 1 0 0 0 1 1 0 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: 5.55273e+06 ave 5.55908e+06 max 5.54496e+06 min
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Histogram: 1 0 0 0 0 1 1 0 0 1
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Total # of neighbors = 22210922
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Ave neighs/atom = 680.482
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Neighbor list builds = 8
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Dangerous builds = 0
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Total wall time: 0:00:18
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