95 lines
3.1 KiB
Groff
95 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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# Maxwellian reflection
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# upper wall velocity = 0.1, lower wall fixed,
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# accommodation coefficient = 0.2 for both walls
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fix ywalls all wall/reflect/stochastic maxwell 29839 ylo EDGE 300 0 0 0 0.2 yhi EDGE 300 0 0 0.1 0.2
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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 305.84027 -0.81554574 0 38.677879 43.038024
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2000 313.63839 -1.8725314 0 38.627871 43.582384
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3000 314.36459 -1.8810929 0 38.713084 44.238028
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4000 313.62061 -1.8781065 0 38.62 44.16173
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5000 314.62707 -2.0017812 0 38.626291 43.314646
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6000 316.56502 -2.0984304 0 38.77989 44.63432
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7000 316.76017 -2.1273978 0 38.776123 43.255178
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8000 317.92744 -2.2609826 0 38.79327 44.492912
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9000 317.48386 -2.1531603 0 38.843812 41.927957
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10000 316.18654 -2.0295818 0 38.799865 43.73621
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Loop time of 1.15703 on 1 procs for 10000 steps with 1000 atoms
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Performance: 746.740 ns/day, 0.032 hours/ns, 8642.825 timesteps/s
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24.6% 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 | 1.0516 | 1.0516 | 1.0516 | 0.0 | 90.89
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Neigh | 0.015567 | 0.015567 | 0.015567 | 0.0 | 1.35
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Comm | 0.01 | 0.01 | 0.01 | 0.0 | 0.86
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 0.070344 | 0.070344 | 0.070344 | 0.0 | 6.08
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Other | | 0.009534 | | | 0.82
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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: 475 ave 475 max 475 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 2334 ave 2334 max 2334 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2334
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Ave neighs/atom = 2.334
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Neighbor list builds = 90
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Dangerous builds = 0
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Total wall time: 0:00:01
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