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 Stillinger-Weber
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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 sw
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pair_coeff * * Si.sw Si
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Reading sw potential file Si.sw with DATE: 2007-06-11
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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 = 4.77118
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ghost atom cutoff = 4.77118
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binsize = 2.38559, bins = 46 46 23
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair sw, 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) = 4.104 | 4.104 | 4.104 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1000 -138771.2 0 -134635 6866.6499
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100 508.80533 -136736.12 0 -134631.6 6361.7858
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Loop time of 1.04386 on 4 procs for 100 steps with 32000 atoms
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Performance: 8.277 ns/day, 2.900 hours/ns, 95.798 timesteps/s
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98.7% 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 | 0.96496 | 0.97632 | 0.9978 | 1.3 | 93.53
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Neigh | 0.01732 | 0.017998 | 0.019718 | 0.7 | 1.72
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Comm | 0.012035 | 0.036398 | 0.049588 | 7.7 | 3.49
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Output | 4.5061e-05 | 5.5015e-05 | 7.7248e-05 | 0.0 | 0.01
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Modify | 0.0070148 | 0.0070775 | 0.0071096 | 0.0 | 0.68
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Other | | 0.006012 | | | 0.58
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Nlocal: 8000.00 ave 8015 max 7978 min
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Histogram: 1 0 0 0 0 0 1 1 0 1
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Nghost: 4995.00 ave 5017 max 4980 min
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Histogram: 1 0 1 1 0 0 0 0 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: 223704.0 ave 224108 max 223131 min
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Histogram: 1 0 0 0 0 0 1 1 0 1
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Total # of neighbors = 894818
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Ave neighs/atom = 27.963062
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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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