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 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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# 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) = 3.137 | 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 312.67753 -0.87571164 0 39.500614 43.641187
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2000 320.10672 -1.8866145 0 39.44905 44.817235
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3000 317.64782 -1.760419 0 39.257725 46.481585
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4000 320.69015 -2.0183637 0 39.392639 44.958979
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5000 319.94001 -2.0405034 0 39.273633 42.918123
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6000 322.34085 -2.0667328 0 39.557427 45.352614
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7000 320.30901 -1.922786 0 39.438999 44.189986
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8000 322.25492 -1.9643206 0 39.648742 46.633235
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9000 326.28632 -2.0989926 0 40.034649 46.114074
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10000 325.68184 -2.1242578 0 39.931326 45.875723
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Loop time of 0.915023 on 1 procs for 10000 steps with 1000 atoms
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Performance: 944.239 ns/day, 0.025 hours/ns, 10928.689 timesteps/s
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50.3% 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 | 0.055415 | 0.055415 | 0.055415 | 0.0 | 6.06
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Neigh | 0.002049 | 0.002049 | 0.002049 | 0.0 | 0.22
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Comm | 0.0018332 | 0.0018332 | 0.0018332 | 0.0 | 0.20
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 0.85254 | 0.85254 | 0.85254 | 0.0 | 93.17
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Other | | 0.003183 | | | 0.35
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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: 477 ave 477 max 477 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 2325 ave 2325 max 2325 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2325
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Ave neighs/atom = 2.325
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Neighbor list builds = 97
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Dangerous builds = 0
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Total wall time: 0:00:00
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