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 2 by 2 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 direct 0.001 timestep 0.005 thermo 1 run 20 Setting up ScaFaCoS with solver direct ... 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) = 4.882 | 5.463 | 7.161 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 -5.8777512 0 272.51604 0.16958509 5 286.36222 -4.382053 0 424.73173 0.26142467 6 481.42206 -4.3095567 0 717.1014 0.43968187 7 488.59167 -3.8685194 0 728.2861 0.4463127 8 497.85287 -3.0417966 0 742.99073 0.45487101 9 499.61615 -3.419003 0 745.2558 0.45628141 10 502.63684 -2.8360961 0 750.36521 0.45917024 11 504.4846 -2.7628105 0 753.20736 0.46093759 12 506.54485 -2.8460356 0 756.21142 0.46276966 13 508.27211 -2.730935 0 758.91482 0.46434596 14 510.57045 -2.6094877 0 762.48033 0.46645996 15 513.14798 -2.7150827 0 766.23717 0.46882762 16 515.78124 -2.3961811 0 770.50201 0.47126623 17 515.70265 -2.2982683 0 770.48215 0.47126898 18 515.7081 -2.1515983 0 770.63699 0.47130565 19 515.74906 -2.0581436 0 770.79182 0.47131132 20 515.70883 -1.8922577 0 770.89742 0.47127372 Loop time of 0.100977 on 4 procs for 20 steps with 1000 atoms Performance: 85564.440 tau/day, 198.066 timesteps/s 95.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1975e-05 | 5.3406e-05 | 5.4836e-05 | 0.0 | 0.05 Kspace | 0.07448 | 0.084484 | 0.08939 | 2.0 | 83.67 Neigh | 0.006777 | 0.012519 | 0.023358 | 5.7 | 12.40 Comm | 0.0011938 | 0.0020879 | 0.0029798 | 1.8 | 2.07 Output | 0.00024247 | 0.00065064 | 0.0016594 | 0.0 | 0.64 Modify | 1.812e-05 | 5.3406e-05 | 0.00014162 | 0.0 | 0.05 Other | | 0.001127 | | | 1.12 Nlocal: 250 ave 518 max 78 min Histogram: 1 0 1 1 0 0 0 0 0 1 Nghost: 659 ave 791 max 430 min Histogram: 1 0 0 0 0 0 0 1 1 1 Neighs: 61954.2 ave 115962 max 19730 min Histogram: 1 0 1 0 0 1 0 0 0 1 Total # of neighbors = 247817 Ave neighs/atom = 247.817 Neighbor list builds = 19 Dangerous builds = 18 Total wall time: 0:00:00