75 lines
2.4 KiB
Groff
75 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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# DPD benchmark
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units lj
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atom_style atomic
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comm_modify mode single vel yes
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lattice fcc 3.0
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Lattice spacing in x,y,z = 1.1006424 1.1006424 1.1006424
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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 (22.012848 22.012848 22.012848)
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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 1.0 87287 loop geom
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pair_style dpd 1.0 1.0 928948
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pair_coeff 1 1 25.0 4.5
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neighbor 0.5 bin
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neigh_modify delay 0 every 1
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fix 1 all nve
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timestep 0.04
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run 100
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 1.5
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ghost atom cutoff = 1.5
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binsize = 0.75, bins = 30 30 30
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair dpd, 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) = 11.32 | 11.32 | 11.32 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1 3.6872574 0 5.1872105 28.880274
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100 1.0246036 4.5727353 0 6.1095927 23.859969
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Loop time of 2.63541 on 1 procs for 100 steps with 32000 atoms
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Performance: 131137.146 tau/day, 37.945 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 | 1.1841 | 1.1841 | 1.1841 | 0.0 | 44.93
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Neigh | 1.3737 | 1.3737 | 1.3737 | 0.0 | 52.12
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Comm | 0.04266 | 0.04266 | 0.04266 | 0.0 | 1.62
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Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00
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Modify | 0.020128 | 0.020128 | 0.020128 | 0.0 | 0.76
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Other | | 0.01468 | | | 0.56
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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: 14981.0 ave 14981 max 14981 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 660587.0 ave 660587 max 660587 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 660587
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Ave neighs/atom = 20.643344
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Neighbor list builds = 50
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Dangerous builds = 0
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Total wall time: 0:00:02
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