LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # DPD benchmark units lj atom_style atomic comm_modify mode single vel yes lattice fcc 3.0 Lattice spacing in x,y,z = 1.1006424 1.1006424 1.1006424 region box block 0 20 0 20 0 20 create_box 1 box Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (22.012848 22.012848 22.012848) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 32000 atoms create_atoms CPU = 0.002 seconds mass 1 1.0 velocity all create 1.0 87287 loop geom pair_style dpd 1.0 1.0 928948 pair_coeff 1 1 25.0 4.5 neighbor 0.5 bin neigh_modify delay 0 every 1 fix 1 all nve timestep 0.04 run 100 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.5 ghost atom cutoff = 1.5 binsize = 0.75, bins = 30 30 30 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair dpd, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 11.32 | 11.32 | 11.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 1 3.6872574 0 5.1872105 28.880274 100 1.0246036 4.5727353 0 6.1095927 23.859969 Loop time of 2.63541 on 1 procs for 100 steps with 32000 atoms Performance: 131137.146 tau/day, 37.945 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1841 | 1.1841 | 1.1841 | 0.0 | 44.93 Neigh | 1.3737 | 1.3737 | 1.3737 | 0.0 | 52.12 Comm | 0.04266 | 0.04266 | 0.04266 | 0.0 | 1.62 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.020128 | 0.020128 | 0.020128 | 0.0 | 0.76 Other | | 0.01468 | | | 0.56 Nlocal: 32000.0 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14981.0 ave 14981 max 14981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 660587.0 ave 660587 max 660587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660587 Ave neighs/atom = 20.643344 Neighbor list builds = 50 Dangerous builds = 0 Total wall time: 0:00:02