91 lines
3.4 KiB
Groff
91 lines
3.4 KiB
Groff
LAMMPS (9 Oct 2020)
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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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Reading data file ...
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orthogonal box = (-2.1000000 -2.1000000 0.0000000) to (2.1000000 2.1000000 25.579000)
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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 = 0.000 seconds
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replicate 17 16 2
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Replicating atoms ...
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orthogonal box = (-2.1000000 -2.1000000 0.0000000) to (69.300000 65.100000 51.158000)
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2 by 2 by 1 MPI processor grid
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32640 atoms
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replicate CPU = 0.001 seconds
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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 1 1
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pair_coeff * * CH.airebo C H
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Reading airebo 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 = 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, 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) = 29.43 | 29.81 | 30.19 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 300 -139300.72 0 -138035.04 7988.6646
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10 161.34683 -138712.9 0 -138032.19 33228.921
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20 208.59504 -138912.79 0 -138032.74 -3211.8806
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30 139.7513 -138618.85 0 -138029.25 10878.143
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40 142.14562 -138629.02 0 -138029.32 14601.302
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50 114.23401 -138510.95 0 -138029 24691.124
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60 164.92002 -138726 0 -138030.21 35125.541
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70 162.15256 -138715.9 0 -138031.79 5658.7946
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80 157.16184 -138695.77 0 -138032.72 19824.698
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90 196.15907 -138860.65 0 -138033.07 -7950.8463
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100 178.31875 -138784.89 0 -138032.57 30997.671
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Loop time of 17.206 on 4 procs for 100 steps with 32640 atoms
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Performance: 0.251 ns/day, 95.589 hours/ns, 5.812 timesteps/s
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97.1% 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 | 14.655 | 14.727 | 14.848 | 1.9 | 85.59
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Neigh | 1.5571 | 1.6135 | 1.6871 | 3.7 | 9.38
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Comm | 0.7741 | 0.83422 | 0.90385 | 5.8 | 4.85
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Output | 0.00047541 | 0.0027475 | 0.009517 | 7.5 | 0.02
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Modify | 0.0091925 | 0.009367 | 0.0096078 | 0.2 | 0.05
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Other | | 0.01908 | | | 0.11
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Nlocal: 8160.00 ave 8174 max 8146 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Nghost: 22614.5 ave 22629 max 22601 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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Neighs: 0.00000 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: 5.55446e+06 ave 5.56556e+06 max 5.54192e+06 min
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Histogram: 1 0 0 1 0 0 0 1 0 1
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Total # of neighbors = 22217840
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Ave neighs/atom = 680.69363
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Neighbor list builds = 8
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Dangerous builds = 0
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Total wall time: 0:00:17
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