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 2 by 2 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 = 0.001 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) = 6.881 | 6.881 | 6.881 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 0.452443 on 4 procs for 100 steps with 32000 atoms
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Performance: 95481.741 tau/day, 221.023 timesteps/s
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98.4% CPU use with 4 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 | 0.31149 | 0.3132 | 0.31493 | 0.2 | 69.22
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Neigh | 0.1006 | 0.10164 | 0.10385 | 0.4 | 22.47
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Comm | 0.02195 | 0.025904 | 0.028603 | 1.6 | 5.73
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Output | 4.3631e-05 | 7.534e-05 | 0.00015879 | 0.0 | 0.02
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Modify | 0.0067751 | 0.0073788 | 0.0088398 | 1.0 | 1.63
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Other | | 0.004243 | | | 0.94
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Nlocal: 8000.00 ave 8041 max 7958 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 9011.00 ave 9065 max 8961 min
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Histogram: 1 1 0 0 0 0 0 1 0 1
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Neighs: 300794.0 ave 304843 max 297317 min
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Histogram: 1 0 0 1 1 0 0 0 0 1
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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: 0:00:00
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