88 lines
2.6 KiB
Groff
88 lines
2.6 KiB
Groff
LAMMPS (21 Feb 2017)
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using 1 OpenMP thread(s) per MPI task
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processors * * 1
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units metal
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boundary p p f
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read_data adatom.data
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orthogonal box = (0 0 0) to (17.1214 14.8276 39.3197)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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181 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 500 12345
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fix 1 all nvt temp 250 250 0.2
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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 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 = 5 4 10
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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 = 2.69795 Mbytes
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Step KinEng Temp
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0 11.633413 500
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100 4.6059939 197.964
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200 7.3700149 316.76065
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300 6.0443913 259.78581
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400 6.1631189 264.88868
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500 6.2647272 269.25577
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600 5.2732539 226.6426
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700 5.6514471 242.89721
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800 6.5572407 281.8279
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900 6.0576738 260.35669
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1000 6.5622233 282.04205
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Loop time of 51.9308 on 1 procs for 1000 steps with 181 atoms
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Performance: 0.832 ns/day, 28.850 hours/ns, 19.256 timesteps/s
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99.4% 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 | 51.89 | 51.89 | 51.89 | 0.0 | 99.92
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Neigh | 0.023158 | 0.023158 | 0.023158 | 0.0 | 0.04
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Comm | 0.0049036 | 0.0049036 | 0.0049036 | 0.0 | 0.01
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Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00
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Modify | 0.010244 | 0.010244 | 0.010244 | 0.0 | 0.02
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Other | | 0.002483 | | | 0.00
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Nlocal: 181 ave 181 max 181 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 563 ave 563 max 563 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: 19484 ave 19484 max 19484 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 19484
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Ave neighs/atom = 107.646
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Neighbor list builds = 33
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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: 0:00:52
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