LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Point dipoles in a 2d box units lj atom_style charge read_data data.NaCl orthogonal box = (0 0 0) to (1 1 1) 1 by 1 by 1 MPI processor grid reading atoms ... 8 atoms replicate 8 8 8 orthogonal box = (0 0 0) to (8 8 8) 1 by 1 by 1 MPI processor grid 4096 atoms Time spent = 0.000326395 secs velocity all create 1.5 49893 neighbor 1.0 bin neigh_modify delay 0 fix 1 all nve # LAMMPS computes pairwise and long-range Coulombics #pair_style coul/long 3.0 #pair_coeff * * #kspace_style pppm 1.0e-3 # Scafacos computes entire long-range Coulombics # use dummy pair style to perform atom sorting pair_style zero 1.0 pair_coeff * * #fix 2 all scafacos p3m tolerance field 0.001 kspace_style scafacos fmm 0.001 kspace_modify scafacos tolerance energy timestep 0.005 thermo 10 run 100 Setting up ScaFaCoS with solver fmm ... Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2 ghost atom cutoff = 2 binsize = 1, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, 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) = 5.813 | 5.813 | 5.813 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.5 -1.7475646 0 0.50188608 10.44368 10 1.5000016 -1.7475671 0 0.50188602 10.44369 20 1.4999827 -1.7475388 0 0.50188592 10.443564 30 1.4999016 -1.7474173 0 0.5018858 10.443023 40 1.4997356 -1.7471685 0 0.50188572 10.441917 50 1.4995414 -1.7468771 0 0.5018858 10.440623 60 1.4995587 -1.7469027 0 0.50188622 10.440739 70 1.5003837 -1.7481389 0 0.50188727 10.446238 80 1.5032684 -1.7524625 0 0.50188958 10.465466 90 1.5107749 -1.763714 0 0.50189507 10.515502 100 1.52919 -1.791306 0 0.50191895 10.638261 Loop time of 9.55733 on 1 procs for 100 steps with 4096 atoms Performance: 4520.093 tau/day, 10.463 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.00 Kspace | 9.5472 | 9.5472 | 9.5472 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047688 | 0.0047688 | 0.0047688 | 0.0 | 0.05 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0029824 | 0.0029824 | 0.0029824 | 0.0 | 0.03 Other | | 0.001692 | | | 0.02 Nlocal: 4096 ave 4096 max 4096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9728 ave 9728 max 9728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 524288 ave 524288 max 524288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524288 Ave neighs/atom = 128 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:10