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 = 0.000186443 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 p2nfft 0.001 kspace_modify scafacos tolerance field timestep 0.005 thermo 10 run 100 Setting up ScaFaCoS with solver p2nfft ... 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 -1.7477245 0 0.50172614 10.443537 10 1.5000176 -1.7475898 0 0.50188725 10.443798 20 1.5000161 -1.7475262 0 0.50194874 10.443843 30 1.4999486 -1.7474019 0 0.50197176 10.443413 40 1.4997889 -1.7471525 0 0.50198161 10.442357 50 1.4995945 -1.7468614 0 0.50198122 10.441061 60 1.499609 -1.7468813 0 0.50198309 10.44116 70 1.5004314 -1.7481179 0 0.50197962 10.446638 80 1.5033149 -1.7524495 0 0.50197233 10.46585 90 1.5108219 -1.7637095 0 0.50197005 10.515883 100 1.529239 -1.7913105 0 0.501988 10.638649 Loop time of 2.28914 on 4 procs for 100 steps with 4096 atoms Performance: 18871.750 tau/day, 43.685 timesteps/s 98.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00019193 | 0.00020188 | 0.00020981 | 0.0 | 0.01 Kspace | 2.2771 | 2.2771 | 2.2772 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075378 | 0.007587 | 0.0076075 | 0.0 | 0.33 Output | 0.00019574 | 0.00051248 | 0.0014374 | 0.0 | 0.02 Modify | 0.0014074 | 0.0014608 | 0.0014906 | 0.1 | 0.06 Other | | 0.002247 | | | 0.10 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: 0:00:02