72 lines
2.7 KiB
Plaintext
72 lines
2.7 KiB
Plaintext
LAMMPS (15 Jun 2020)
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Reading data file ...
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orthogonal box = (0.0 0.0 0.0) to (5.431 5.431 5.431)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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8 atoms
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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0 0 0
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special bond factors coul: 0 0 0
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0 = max # of 1-2 neighbors
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0 = max # of 1-3 neighbors
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0 = max # of 1-4 neighbors
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1 = max # of special neighbors
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special bonds CPU = 4.2e-05 secs
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read_data CPU = 0.001 secs
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Reading potential file ../../../../../potentials/SiCGe.tersoff with DATE: 2009-03-18
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 4
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ghost atom cutoff = 4
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binsize = 2, bins = 3 3 3
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair tersoff, perpetual
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attributes: full, newton on
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pair build: full/bin
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stencil: full/bin/3d
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bin: standard
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Calculating Dynamical Matrix ...
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Total # of atoms = 8
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Atoms in group = 8
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Total dynamical matrix elements = 576
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10% 20% 30% 50% 60% 70% 80%[3.34264870e-05 6.09176101e-05 1.72068597e-04 1.60807822e+01
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1.60807027e+01 1.60806903e+01 1.48964054e+01 1.49012648e+01
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1.49129598e+01 1.49081641e+01 1.48999471e+01 1.49095175e+01
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1.21983946e+01 1.21957091e+01 1.22010862e+01 1.22037817e+01
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1.22037910e+01 1.22037868e+01 6.89648276e+00 6.89524412e+00
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6.89619622e+00 6.89553366e+00 6.89615471e+00 6.89557491e+00]
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Finished Calculating Dynamical Matrix
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Loop time of 0.000677109 on 1 procs for 48 steps with 8 atoms
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Performance: 6124.865 ns/day, 0.004 hours/ns, 70889.645 timesteps/s
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91.3% CPU use with 1 MPI tasks x no 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 | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 95.04
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Bond | 9.5367e-07 | 9.5367e-07 | 9.5367e-07 | 0.0 | 0.14
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 1.1683e-05 | 1.1683e-05 | 1.1683e-05 | 0.0 | 1.73
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 9.5367e-07 | 9.5367e-07 | 9.5367e-07 | 0.0 | 0.14
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Other | | 2.003e-05 | | | 2.96
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Nlocal: 8 ave 8 max 8 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 86 ave 86 max 86 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: 128 ave 128 max 128 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 128
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Ave neighs/atom = 16
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Ave special neighs/atom = 0
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Neighbor list builds = 1
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Dangerous builds = 0
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Total wall time: 0:00:00
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