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 fmm 0.001 kspace_modify scafacos tolerance energy_rel kspace_modify scafacos fmm_tuning 1 ScaFaCoS setting fmm inhomogen tuning ... timestep 0.005 thermo 1 run 20 Setting up ScaFaCoS with solver fmm ... 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 -0.62417141 0 1.6235786 0.00152244 1 18.780412 -10.770009 0 17.372438 0.016236934 2 65.294131 -11.084501 0 86.758754 0.058617275 3 121.92555 -7.0612033 0 175.64423 0.11075612 4 185.71165 -5.8781334 0 272.41077 0.16952031 5 286.28339 -4.3800108 0 424.61565 0.26135067 6 481.28097 -4.3052012 0 716.89433 0.43956491 7 487.26022 -3.8672741 0 726.29216 0.44508273 8 493.65478 -3.0242687 0 736.71742 0.45104121 9 495.66203 -3.4336343 0 739.31592 0.45268492 10 498.41831 -2.8837072 0 743.99613 0.4553526 11 499.20944 -2.7724783 0 745.29287 0.45612146 12 500.97345 -2.8281484 0 747.88057 0.4576713 13 507.46412 -2.7752775 0 757.65971 0.46352056 14 525.35729 -2.5749814 0 784.67292 0.47996621 15 563.9578 -2.9982381 0 842.09253 0.51513685 16 645.47602 -2.5519203 0 964.69389 0.58979054 17 647.09276 -2.2568468 0 967.41166 0.59135526 18 647.12596 -2.2791003 0 967.43915 0.59143679 19 647.24862 -2.2495226 0 967.65253 0.59151478 20 647.51175 -2.0239179 0 968.27244 0.59175037 Loop time of 0.357618 on 4 procs for 20 steps with 1000 atoms Performance: 24159.843 tau/day, 55.926 timesteps/s 96.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9605e-05 | 6.2883e-05 | 6.8426e-05 | 0.0 | 0.02 Kspace | 0.32759 | 0.3385 | 0.34421 | 1.1 | 94.65 Neigh | 0.0090706 | 0.014676 | 0.025457 | 5.3 | 4.10 Comm | 0.0013905 | 0.0015741 | 0.0017447 | 0.3 | 0.44 Output | 0.00034785 | 0.00099462 | 0.0026579 | 0.0 | 0.28 Modify | 5.2929e-05 | 8.3923e-05 | 0.00015783 | 0.0 | 0.02 Other | | 0.001731 | | | 0.48 Nlocal: 250 ave 512 max 84 min Histogram: 1 0 2 0 0 0 0 0 0 1 Nghost: 655.75 ave 784 max 433 min Histogram: 1 0 0 0 0 0 0 1 1 1 Neighs: 61085.5 ave 111012 max 21779 min Histogram: 1 0 1 0 0 1 0 0 0 1 Total # of neighbors = 244342 Ave neighs/atom = 244.342 Neighbor list builds = 19 Dangerous builds = 18 Total wall time: 0:00:01