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 = 0.000253677 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/USER-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) = 5.813 | 5.813 | 5.813 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.5 -1.7475752 0 0.5018755 11.99707 10 1.5000018 -1.7475779 0 0.50187548 11.997085 20 1.4999833 -1.7475525 0 0.5018731 11.996936 30 1.4999006 -1.7474414 0 0.5018603 11.996276 40 1.49973 -1.7471989 0 0.50184695 11.994911 50 1.4995292 -1.7469064 0 0.50183822 11.993305 60 1.49954 -1.7469273 0 0.50183355 11.993391 70 1.5003599 -1.7481583 0 0.50183215 11.999949 80 1.5032409 -1.752478 0 0.50183276 12.022991 90 1.5107445 -1.7637257 0 0.50183781 12.083005 100 1.5291568 -1.7913136 0 0.50186158 12.230268 Loop time of 2.98552 on 1 procs for 100 steps with 4096 atoms Performance: 14469.821 tau/day, 33.495 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.01 Kspace | 2.9749 | 2.9749 | 2.9749 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049963 | 0.0049963 | 0.0049963 | 0.0 | 0.17 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.0031269 | 0.0031269 | 0.0031269 | 0.0 | 0.10 Other | | 0.001828 | | | 0.06 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: 0:00:03