88 lines
2.8 KiB
Groff
88 lines
2.8 KiB
Groff
LAMMPS (21 Feb 2017)
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using 1 OpenMP thread(s) per MPI task
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units metal
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boundary p p p
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read_data vacancy.data
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orthogonal box = (0 0 0) to (8.07113 8.07113 8.07113)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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31 atoms
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pair_style agni
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pair_coeff * * Al_jpc.agni Al
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Reading potential file Al_jpc.agni with DATE: 2017-02-24
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neighbor 0.3 bin
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neigh_modify delay 2 check yes
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timestep 0.0005
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velocity all create 1000 12345
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fix 1 all nvt temp 900 900 200
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fix 5 all momentum 1 linear 1 1 1
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thermo 100
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thermo_style custom step ke etotal temp
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# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
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run 1000
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Neighbor list info ...
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update every 1 steps, delay 2 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 8.3
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ghost atom cutoff = 8.3
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binsize = 4.15, bins = 2 2 2
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair agni, perpetual
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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Memory usage per processor = 2.72175 Mbytes
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Step KinEng TotEng Temp
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0 3.8778044 3.8778044 1000
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100 2.9986263 2.9986263 773.27942
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200 3.6860315 3.6860315 950.54602
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300 3.8133145 3.8133145 983.3695
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400 3.7330282 3.7330282 962.66543
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500 3.5875466 3.5875466 925.14895
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600 3.5331523 3.5331523 911.12186
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700 2.6509448 2.6509448 683.62005
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800 3.3763493 3.3763493 870.68584
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900 3.9036733 3.9036733 1006.671
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1000 3.0884818 3.0884818 796.45116
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Loop time of 2.46785 on 4 procs for 1000 steps with 31 atoms
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Performance: 17.505 ns/day, 1.371 hours/ns, 405.212 timesteps/s
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99.2% 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 | 2.0737 | 2.299 | 2.3902 | 8.7 | 93.16
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Neigh | 0.0025222 | 0.0027327 | 0.0028174 | 0.2 | 0.11
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Comm | 0.059817 | 0.15141 | 0.37684 | 33.8 | 6.14
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Output | 0.0001502 | 0.00016767 | 0.00021219 | 0.0 | 0.01
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Modify | 0.0098755 | 0.010248 | 0.010664 | 0.3 | 0.42
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Other | | 0.004321 | | | 0.18
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Nlocal: 7.75 ave 8 max 7 min
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Histogram: 1 0 0 0 0 0 0 0 0 3
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Nghost: 617.25 ave 621 max 612 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: 1090 ave 1131 max 993 min
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Histogram: 1 0 0 0 0 0 0 0 1 2
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Total # of neighbors = 4360
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Ave neighs/atom = 140.645
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Neighbor list builds = 53
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Dangerous builds = 0
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:02
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