forked from lijiext/lammps
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 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 = 0.000599861 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) = 3.085 | 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 306.84606 -0.81991676 0 38.803387 42.677043
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2000 315.55292 -1.9938298 0 38.753798 43.826963
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3000 315.05535 -1.9899076 0 38.693469 43.699674
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4000 313.78121 -1.8410878 0 38.677757 44.457758
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5000 317.0712 -2.1014946 0 38.84219 43.200259
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6000 316.56544 -2.0144551 0 38.863921 44.622296
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7000 318.00823 -2.0601205 0 39.004564 45.31096
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8000 316.36755 -1.8389853 0 39.013836 45.50011
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9000 318.31 -2.1029696 0 39.000683 44.238038
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10000 317.06931 -2.0706174 0 38.872823 44.009842
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Loop time of 0.372642 on 4 procs for 10000 steps with 1000 atoms
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Performance: 2318.579 ns/day, 0.010 hours/ns, 26835.401 timesteps/s
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94.8% 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 | 0.060702 | 0.074426 | 0.103 | 6.3 | 19.97
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Neigh | 0.006001 | 0.0081906 | 0.010001 | 1.6 | 2.20
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Comm | 0.13 | 0.18175 | 0.21098 | 7.2 | 48.77
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Output | 0 | 6.2346e-05 | 0.00024939 | 0.0 | 0.02
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Modify | 0.039276 | 0.066821 | 0.090003 | 7.1 | 17.93
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Other | | 0.04139 | | | 11.11
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Nlocal: 250 ave 278 max 221 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Nghost: 286.25 ave 308 max 263 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Neighs: 573.5 ave 724 max 413 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Total # of neighbors = 2294
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Ave neighs/atom = 2.294
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Neighbor list builds = 99
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Dangerous builds = 0
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Total wall time: 0:00:00
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