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 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 1.0 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) = 3.875 | 3.875 | 3.875 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1 3.6872574 0 5.1872105 28.911346
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100 1.0219182 4.5817845 0 6.1146139 23.803115
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Loop time of 0.882096 on 4 procs for 100 steps with 32000 atoms
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Performance: 391793.935 tau/day, 113.366 timesteps/s
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93.4% 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 | 0.31428 | 0.33654 | 0.37754 | 4.4 | 38.15
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Neigh | 0.36308 | 0.3849 | 0.41542 | 3.1 | 43.63
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Comm | 0.07276 | 0.14322 | 0.1842 | 11.3 | 16.24
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Output | 4.22e-05 | 5.2989e-05 | 8.2493e-05 | 0.0 | 0.01
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Modify | 0.0057678 | 0.0060433 | 0.0065472 | 0.4 | 0.69
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Other | | 0.01134 | | | 1.29
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Nlocal: 8000.00 ave 8014 max 7986 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Nghost: 6744.00 ave 6764 max 6726 min
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Histogram: 1 0 0 1 0 1 0 0 0 1
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Neighs: 165107.0 ave 166433 max 163419 min
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Histogram: 1 0 1 0 0 0 0 0 0 2
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Total # of neighbors = 660428
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Ave neighs/atom = 20.638375
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Neighbor list builds = 50
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Dangerous builds = 0
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Total wall time: 0:00:00
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