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 2 by 2 MPI processor grid reading atoms ... 8 atoms replicate 8 8 8 orthogonal box = (0 0 0) to (8 8 8) 1 by 2 by 2 MPI processor grid 4096 atoms Time spent = 0.00015521 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) = 4.008 | 4.008 | 4.008 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 3.05974 on 4 procs for 100 steps with 4096 atoms Performance: 14118.863 tau/day, 32.683 timesteps/s 98.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00021482 | 0.0002175 | 0.00022054 | 0.0 | 0.01 Kspace | 3.0468 | 3.0468 | 3.0468 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081758 | 0.0082486 | 0.0083146 | 0.1 | 0.27 Output | 0.00019073 | 0.00049388 | 0.0013943 | 0.0 | 0.02 Modify | 0.001507 | 0.0015851 | 0.0017498 | 0.2 | 0.05 Other | | 0.002385 | | | 0.08 Nlocal: 1024 ave 1024 max 1024 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 5120 ave 5120 max 5120 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 131072 ave 131072 max 131072 min Histogram: 4 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: 0:00:04