forked from lijiext/lammps
94 lines
3.1 KiB
Groff
94 lines
3.1 KiB
Groff
LAMMPS (09 Jan 2020)
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units metal
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dimension 3
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boundary p f p
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atom_style atomic
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neighbor 2.0 bin
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# create geometry
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lattice sc 10
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Lattice spacing in x,y,z = 10 10 10
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region box block 0 10 0 10 0 10
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create_box 1 box
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Created orthogonal box = (0 0 0) to (100 100 100)
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1 by 2 by 2 MPI processor grid
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create_atoms 1 box
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Created 1000 atoms
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create_atoms CPU = 0 secs
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mass 1 39.95
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# LJ potentials
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pair_style lj/cut 8.5
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pair_coeff * * 0.01 3.4 8.5
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# initial velocities
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velocity all create 300 482748
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fix 1 all nve
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# diffusive reflection
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# upper wall velocity = 0.1, lower wall fixed
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fix ywalls all wall/reflect/stochastic diffusive 2308 ylo EDGE 300 0 0 0 yhi EDGE 300 0.1 0 0
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# run
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thermo 1000
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run 10000
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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 = 10.5
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ghost atom cutoff = 10.5
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binsize = 5.25, bins = 20 20 20
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.085 | 3.09 | 3.096 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 300 0 0 38.739265 41.378094
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1000 310.89471 -0.79880791 0 39.347301 43.751589
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2000 320.50481 -2.0317993 0 39.35527 43.068073
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3000 318.27899 -2.0007056 0 39.098941 44.164018
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4000 317.36789 -1.7177074 0 39.264288 46.423062
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5000 320.35583 -2.1568752 0 39.210956 43.576324
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6000 320.84464 -2.0723583 0 39.358594 45.13774
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7000 322.44996 -2.0841776 0 39.554071 45.974409
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8000 318.71892 -1.8599126 0 39.296544 45.737848
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9000 317.51275 -1.9303928 0 39.07031 45.138145
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10000 318.85556 -2.0522739 0 39.121827 44.160918
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Loop time of 0.367009 on 4 procs for 10000 steps with 1000 atoms
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Performance: 2354.165 ns/day, 0.010 hours/ns, 27247.276 timesteps/s
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97.4% CPU use with 4 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 | 0.054003 | 0.071752 | 0.097001 | 6.1 | 19.55
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Neigh | 0.012 | 0.01275 | 0.014 | 0.7 | 3.47
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Comm | 0.14101 | 0.17301 | 0.198 | 5.3 | 47.14
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Output | 0.007 | 0.007 | 0.007 | 0.0 | 1.91
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Modify | 0.045 | 0.060251 | 0.076001 | 5.3 | 16.42
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Other | | 0.04225 | | | 11.51
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Nlocal: 250 ave 278 max 220 min
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Histogram: 1 0 1 0 0 0 0 0 1 1
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Nghost: 270.25 ave 291 max 246 min
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Histogram: 1 0 0 0 1 0 0 1 0 1
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Neighs: 578.25 ave 719 max 389 min
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Histogram: 1 0 0 1 0 0 0 0 0 2
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Total # of neighbors = 2313
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Ave neighs/atom = 2.313
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Neighbor list builds = 96
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Dangerous builds = 0
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Total wall time: 0:00:00
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