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 2 by 2 MPI processor grid create_atoms 1 box Created 32000 atoms create_atoms CPU = 0.001 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) = 3.875 | 3.875 | 3.875 Mbytes Step Temp E_pair E_mol TotEng Press 0 1 3.6872574 0 5.1872105 28.911346 100 1.0219182 4.5817845 0 6.1146139 23.803115 Loop time of 0.882096 on 4 procs for 100 steps with 32000 atoms Performance: 391793.935 tau/day, 113.366 timesteps/s 93.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31428 | 0.33654 | 0.37754 | 4.4 | 38.15 Neigh | 0.36308 | 0.3849 | 0.41542 | 3.1 | 43.63 Comm | 0.07276 | 0.14322 | 0.1842 | 11.3 | 16.24 Output | 4.22e-05 | 5.2989e-05 | 8.2493e-05 | 0.0 | 0.01 Modify | 0.0057678 | 0.0060433 | 0.0065472 | 0.4 | 0.69 Other | | 0.01134 | | | 1.29 Nlocal: 8000.00 ave 8014 max 7986 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 6744.00 ave 6764 max 6726 min Histogram: 1 0 0 1 0 1 0 0 0 1 Neighs: 165107.0 ave 166433 max 163419 min Histogram: 1 0 1 0 0 0 0 0 0 2 Total # of neighbors = 660428 Ave neighs/atom = 20.638375 Neighbor list builds = 50 Dangerous builds = 0 Total wall time: 0:00:00