73 lines
2.4 KiB
Groff
73 lines
2.4 KiB
Groff
LAMMPS (9 Oct 2020)
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using 1 OpenMP thread(s) per MPI task
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# 3d Lennard-Jones melt
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units lj
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atom_style atomic
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lattice fcc 0.8442
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Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
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region box block 0 20 0 20 0 20
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create_box 1 box
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Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.591924 33.591924 33.591924)
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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 32000 atoms
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create_atoms CPU = 0.002 seconds
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mass 1 1.0
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velocity all create 1.44 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify delay 5 every 1
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fix 1 all nve
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run 100
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Neighbor list info ...
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update every 1 steps, delay 5 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4, bins = 24 24 24
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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) = 15.82 | 15.82 | 15.82 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.44 -6.7733681 0 -4.6134356 -5.0197073
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100 0.75745998 -5.7584998 0 -4.6223453 0.20729996
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Loop time of 1.59245 on 1 procs for 100 steps with 32000 atoms
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Performance: 27127.959 tau/day, 62.796 timesteps/s
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99.9% CPU use with 1 MPI tasks x 1 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 | 1.1654 | 1.1654 | 1.1654 | 0.0 | 73.18
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Neigh | 0.38321 | 0.38321 | 0.38321 | 0.0 | 24.06
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Comm | 0.014476 | 0.014476 | 0.014476 | 0.0 | 0.91
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Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01
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Modify | 0.021453 | 0.021453 | 0.021453 | 0.0 | 1.35
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Other | | 0.007799 | | | 0.49
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Nlocal: 32000.0 ave 32000 max 32000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 19669.0 ave 19669 max 19669 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1.20318e+06 ave 1.20318e+06 max 1.20318e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 1203176
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Ave neighs/atom = 37.599250
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Neighbor list builds = 11
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Dangerous builds = 0
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Total wall time: 0:00:01
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