78 lines
2.5 KiB
Groff
78 lines
2.5 KiB
Groff
LAMMPS (9 Oct 2020)
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using 1 OpenMP thread(s) per MPI task
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# bulk Si via Tersoff
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units metal
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atom_style atomic
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lattice diamond 5.431
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Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000
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region box block 0 20 0 20 0 10
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create_box 1 box
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Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (108.62000 108.62000 54.310000)
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2 by 2 by 1 MPI processor grid
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create_atoms 1 box
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Created 32000 atoms
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create_atoms CPU = 0.001 seconds
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pair_style tersoff
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pair_coeff * * Si.tersoff Si
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Reading tersoff potential file Si.tersoff with DATE: 2007-10-25
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mass 1 28.06
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velocity all create 1000.0 376847 loop geom
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neighbor 1.0 bin
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neigh_modify delay 5 every 1
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fix 1 all nve
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timestep 0.001
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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 = 4.2
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ghost atom cutoff = 4.2
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binsize = 2.1, bins = 52 52 26
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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/atomonly
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1000 -148173.19 0 -144036.99 7019.4434
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100 430.57813 -145815.61 0 -144034.65 -14550.734
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Loop time of 1.32053 on 4 procs for 100 steps with 32000 atoms
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Performance: 6.543 ns/day, 3.668 hours/ns, 75.727 timesteps/s
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97.5% 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 | 1.1729 | 1.2118 | 1.2453 | 2.3 | 91.77
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Neigh | 0.015989 | 0.016319 | 0.016708 | 0.3 | 1.24
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Comm | 0.046884 | 0.078767 | 0.11602 | 8.9 | 5.96
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Output | 3.9816e-05 | 7.0453e-05 | 0.00015831 | 0.0 | 0.01
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Modify | 0.0070612 | 0.0071967 | 0.0073555 | 0.1 | 0.54
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Other | | 0.006331 | | | 0.48
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Nlocal: 8000.00 ave 8005 max 7993 min
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Histogram: 1 0 0 0 0 1 0 1 0 1
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Nghost: 4580.25 ave 4593 max 4567 min
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Histogram: 1 0 0 1 0 0 0 1 0 1
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Neighs: 0.00000 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: 132625.0 ave 132785 max 132562 min
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Histogram: 2 1 0 0 0 0 0 0 0 1
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Total # of neighbors = 530500
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Ave neighs/atom = 16.578125
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Neighbor list builds = 2
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Dangerous builds = 0
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Total wall time: 0:00:01
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