83 lines
2.5 KiB
Groff
83 lines
2.5 KiB
Groff
LAMMPS (9 Nov 2016)
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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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2 by 2 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_prb.agni Al
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Reading potential file Al_prb.agni with DATE: 2016-11-11
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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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1 neighbor list requests
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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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Memory usage per processor = 2.48695 Mbytes
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Step KinEng Temp
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0 11.633413 500
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100 4.049974 174.06646
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200 5.8983472 253.50889
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300 5.3667309 230.66021
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400 4.9343935 212.0785
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500 5.4054496 232.32432
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600 6.1779127 265.52451
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700 6.3749266 273.9921
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800 6.0701481 260.89283
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900 6.4582394 277.57286
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1000 6.4047444 275.27366
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Loop time of 5.96868 on 4 procs for 1000 steps with 181 atoms
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Performance: 7.238 ns/day, 3.316 hours/ns, 167.541 timesteps/s
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99.9% 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 | 5.4176 | 5.4602 | 5.5505 | 2.3 | 91.48
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Neigh | 0.0056074 | 0.0060464 | 0.0062635 | 0.3 | 0.10
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Comm | 0.39544 | 0.48696 | 0.53111 | 7.9 | 8.16
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Output | 0.0001545 | 0.00015736 | 0.0001595 | 0.0 | 0.00
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Modify | 0.010492 | 0.011565 | 0.012588 | 0.9 | 0.19
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Other | | 0.003794 | | | 0.06
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Nlocal: 45.25 ave 47 max 42 min
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Histogram: 1 0 0 0 0 0 0 0 2 1
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Nghost: 374.75 ave 380 max 373 min
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Histogram: 3 0 0 0 0 0 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: 4702.5 ave 4868 max 4389 min
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Histogram: 1 0 0 0 0 0 0 1 1 1
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Total # of neighbors = 18810
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Ave neighs/atom = 103.923
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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: 0:00:05
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