forked from lijiext/lammps
95 lines
3.2 KiB
Groff
95 lines
3.2 KiB
Groff
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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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# 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) = 3.137 | 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 306.83507 -0.80022033 0 38.821664 43.50764
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2000 315.15424 -1.9016844 0 38.794461 43.585384
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3000 312.36801 -1.8819804 0 38.454377 44.018894
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4000 311.67545 -1.9198476 0 38.327078 43.113898
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5000 310.81453 -1.9015886 0 38.234167 42.677902
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6000 312.35612 -1.9639553 0 38.370867 44.057738
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7000 312.24146 -2.042721 0 38.277295 42.858047
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8000 313.51516 -2.2080206 0 38.276469 42.739369
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9000 313.82536 -2.1370876 0 38.387459 42.315362
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10000 310.97164 -1.8717207 0 38.284323 44.847594
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Loop time of 1.06468 on 1 procs for 10000 steps with 1000 atoms
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Performance: 811.511 ns/day, 0.030 hours/ns, 9392.484 timesteps/s
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74.9% 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 | 0.12906 | 0.12906 | 0.12906 | 0.0 | 12.12
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Neigh | 0.8392 | 0.8392 | 0.8392 | 0.0 | 78.82
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Comm | 0.01259 | 0.01259 | 0.01259 | 0.0 | 1.18
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Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01
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Modify | 0.065229 | 0.065229 | 0.065229 | 0.0 | 6.13
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Other | | 0.0185 | | | 1.74
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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: 484 ave 484 max 484 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 2362 ave 2362 max 2362 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2362
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Ave neighs/atom = 2.362
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Neighbor list builds = 97
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Dangerous builds = 0
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Total wall time: 0:00:01
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