forked from lijiext/lammps
88 lines
3.2 KiB
Groff
88 lines
3.2 KiB
Groff
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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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# 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 1 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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1 by 1 by 1 MPI processor grid
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32640 atoms
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Time spent = 0.00154901 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 1 1
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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 = 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) = 106.4 | 106.4 | 106.4 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 300 -139299.7 0 -138034.03 7998.7287
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10 161.33916 -138711.85 0 -138031.17 33242.273
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20 208.59505 -138911.77 0 -138031.73 -3199.2371
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30 139.73485 -138617.76 0 -138028.23 10890.529
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40 142.15332 -138628.03 0 -138028.3 14614.022
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50 114.21945 -138509.87 0 -138027.98 24700.885
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60 164.9432 -138725.08 0 -138029.19 35135.722
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70 162.14928 -138714.86 0 -138030.77 5666.4609
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80 157.17575 -138694.81 0 -138031.7 19838.161
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90 196.16354 -138859.65 0 -138032.05 -7942.9718
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100 178.30378 -138783.8 0 -138031.55 31012.15
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Loop time of 60.9424 on 1 procs for 100 steps with 32640 atoms
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Performance: 0.071 ns/day, 338.569 hours/ns, 1.641 timesteps/s
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99.8% CPU use with 1 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 | 55.299 | 55.299 | 55.299 | 0.0 | 90.74
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Neigh | 5.5777 | 5.5777 | 5.5777 | 0.0 | 9.15
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Comm | 0.027658 | 0.027658 | 0.027658 | 0.0 | 0.05
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Output | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.00
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Modify | 0.024684 | 0.024684 | 0.024684 | 0.0 | 0.04
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Other | | 0.012 | | | 0.02
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Nlocal: 32640 ave 32640 max 32640 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 48190 ave 48190 max 48190 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 2.22179e+07 ave 2.22179e+07 max 2.22179e+07 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 22217870
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Ave neighs/atom = 680.695
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Neighbor list builds = 8
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Dangerous builds = 0
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Total wall time: 0:01:02
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