forked from lijiext/lammps
93 lines
3.0 KiB
Groff
93 lines
3.0 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 1 by 1 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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# specular reflection
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fix ywalls all wall/reflect ylo EDGE yhi EDGE
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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) = 3.137 | 3.137 | 3.137 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 305.24846 -0.81252388 0 38.604479 42.984882
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2000 313.42563 -1.9181413 0 38.554788 43.314782
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3000 312.765 -1.8445772 0 38.543044 44.006858
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4000 312.70958 -1.8420045 0 38.53846 44.808265
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5000 313.4634 -1.9373681 0 38.540438 43.27283
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6000 314.19203 -2.0319378 0 38.539957 44.403177
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7000 314.51643 -2.0700345 0 38.543751 42.566368
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8000 314.67639 -2.0991652 0 38.535275 44.02504
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9000 315.17416 -2.1591689 0 38.53955 43.421838
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10000 314.20849 -2.0315185 0 38.542502 43.522426
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Loop time of 1.08403 on 1 procs for 10000 steps with 1000 atoms
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Performance: 797.028 ns/day, 0.030 hours/ns, 9224.862 timesteps/s
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56.0% 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 | 0.96636 | 0.96636 | 0.96636 | 0.0 | 89.15
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Neigh | 0.0087926 | 0.0087926 | 0.0087926 | 0.0 | 0.81
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Comm | 0.022686 | 0.022686 | 0.022686 | 0.0 | 2.09
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 0.071106 | 0.071106 | 0.071106 | 0.0 | 6.56
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Other | | 0.01508 | | | 1.39
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Nlocal: 1000 ave 1000 max 1000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 480 ave 480 max 480 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 2304 ave 2304 max 2304 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2304
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Ave neighs/atom = 2.304
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Neighbor list builds = 87
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Dangerous builds = 0
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Total wall time: 0:00:01
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