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.hammersley_sphere orthogonal box = (-51.5 -51.5 -51.5) to (51.5 51.5 51.5) 1 by 1 by 1 MPI processor grid reading atoms ... 1000 atoms change_box all boundary f f f 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 potential timestep 0.005 thermo 1 run 20 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 = 103 103 103 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) = 10.44 | 10.44 | 10.44 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.5 -0.62417787 0 1.6235721 0.0015226607 1 18.780041 -10.770002 0 17.371889 0.01623671 2 65.289192 -11.084705 0 86.751149 0.058612772 3 121.92987 -7.0625759 0 175.64933 0.11076005 4 185.78164 -5.8777511 0 272.51603 0.16958509 5 286.36221 -4.3820531 0 424.73172 0.26142466 6 481.42203 -4.3095567 0 717.10136 0.43968184 7 488.59165 -3.8685193 0 728.28608 0.44631269 8 497.85288 -3.0417938 0 742.99075 0.45487102 9 499.61619 -3.4190062 0 745.25585 0.45628145 10 502.63691 -2.8360951 0 750.36531 0.45917031 11 504.4847 -2.762809 0 753.20751 0.46093768 12 506.54494 -2.846032 0 756.21156 0.46276975 13 508.2722 -2.7309328 0 758.91496 0.46434604 14 510.57052 -2.6094795 0 762.48045 0.46646002 15 513.14804 -2.715082 0 766.23725 0.46882767 16 515.78127 -2.396175 0 770.50206 0.47126626 17 515.70267 -2.2982584 0 770.48219 0.47126901 18 515.70813 -2.1516073 0 770.63702 0.47130567 19 515.74908 -2.0581482 0 770.79185 0.47131134 20 515.70881 -1.8922354 0 770.89742 0.47127371 Loop time of 0.313936 on 1 procs for 20 steps with 1000 atoms Performance: 27521.533 tau/day, 63.707 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Kspace | 0.27613 | 0.27613 | 0.27613 | 0.0 | 87.96 Neigh | 0.037193 | 0.037193 | 0.037193 | 0.0 | 11.85 Comm | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.02 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.07 Modify | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.05 Other | | 0.0001338 | | | 0.04 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 247817 ave 247817 max 247817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 247817 Ave neighs/atom = 247.817 Neighbor list builds = 19 Dangerous builds = 18 Total wall time: 0:00:00