95 lines
3.2 KiB
Groff
95 lines
3.2 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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# CCL reflection model
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# upper wall velocity = 0.1, lower wall fixed,
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# accommodation coefficients = 0.1, 0.2 and 0.3 along directions x,y,z
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fix ywalls all wall/reflect/stochastic ccl 345533 ylo EDGE 300 0 0 0 0.1 0.2 0.3 yhi EDGE 300 0.1 0 0 0.1 0.2 0.3
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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 307.61429 -0.85349762 0 38.869007 42.748162
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2000 316.84849 -2.1095683 0 38.805357 42.517397
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3000 314.15659 -1.9669177 0 38.6004 43.327219
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4000 313.37791 -1.8445245 0 38.622242 44.646022
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5000 313.79504 -2.1011994 0 38.419432 42.438395
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6000 314.34351 -2.1124765 0 38.478979 44.346967
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7000 316.05924 -2.2571113 0 38.555899 43.78324
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8000 315.02356 -1.8808116 0 38.798459 45.155529
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9000 317.88137 -2.1260496 0 38.922253 44.193922
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10000 317.81667 -2.1475718 0 38.892376 43.988987
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Loop time of 0.373009 on 4 procs for 10000 steps with 1000 atoms
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Performance: 2316.298 ns/day, 0.010 hours/ns, 26809.007 timesteps/s
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98.6% 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 | 0.043001 | 0.060502 | 0.082004 | 6.7 | 16.22
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Neigh | 0.0089996 | 0.0097498 | 0.011001 | 0.8 | 2.61
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Comm | 0.151 | 0.17826 | 0.19801 | 4.8 | 47.79
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 0.066 | 0.076501 | 0.087001 | 2.9 | 20.51
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Other | | 0.048 | | | 12.87
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Nlocal: 250 ave 286 max 222 min
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Histogram: 1 1 0 0 0 0 1 0 0 1
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Nghost: 270.5 ave 300 max 242 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Neighs: 582.5 ave 742 max 424 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Total # of neighbors = 2330
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Ave neighs/atom = 2.33
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Neighbor list builds = 88
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Dangerous builds = 0
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Total wall time: 0:00:00
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