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 = 0.00012064 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 p3m 0.001 #kspace_style scafacos tolerance field timestep 0.005 thermo 10 run 100 Setting up ScaFaCoS with solver p3m ... WARNING: Virial computation for P3M not available (src/SCAFACOS/scafacos.cpp:104) 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 -1.7475814 0 0.50186926 11.99707 10 1.5000019 -1.7475841 0 0.50186935 11.997085 20 1.4999837 -1.747556 0 0.50187017 11.99694 30 1.4999022 -1.7474323 0 0.50187181 11.996288 40 1.4997327 -1.7471824 0 0.50186744 11.994932 50 1.4995318 -1.7468908 0 0.50185778 11.993326 60 1.499542 -1.7469166 0 0.5018472 11.993407 70 1.5003608 -1.7481509 0 0.50184084 11.999956 80 1.5032406 -1.7524717 0 0.5018387 12.022989 90 1.5107432 -1.7637208 0 0.5018408 12.082995 100 1.5291549 -1.7913103 0 0.50186206 12.230252 Loop time of 1.04979 on 4 procs for 100 steps with 4096 atoms Performance: 41150.904 tau/day, 95.257 timesteps/s 96.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00021386 | 0.00022691 | 0.00023532 | 0.0 | 0.02 Kspace | 1.0351 | 1.0353 | 1.0354 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092776 | 0.0094286 | 0.0095558 | 0.1 | 0.90 Output | 0.00019121 | 0.00050998 | 0.0014408 | 0.0 | 0.05 Modify | 0.0019102 | 0.0019451 | 0.0019991 | 0.1 | 0.19 Other | | 0.002431 | | | 0.23 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: 0:00:01