LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task units lj atom_style charge read_data data.cloud_wall orthogonal box = (0 0 0) to (10 10 10) 1 by 1 by 1 MPI processor grid reading atoms ... 300 atoms velocity all set 0.0 0.0 0.0 mom no pair_style zero 1.0 pair_coeff * * neighbor 1.0 bin neigh_modify delay 0 fix 1 all nve #pair_style coul/long 3.0 #pair_coeff * * #kspace_style pppm 1.0e-3 kspace_style scafacos fmm 1.0e-3 kspace_modify scafacos tolerance energy_rel kspace_modify scafacos fmm_tuning 1 ScaFaCoS setting fmm inhomogen tuning ... timestep 0.005 thermo_style custom step atoms cpu temp pe ke etotal ecoul press run_style verlet #dump simple all custom 1000 id x y z vx vy vz #dump dmp all custom 1000 part.dump id mol x y z vx vy vz fx fy fz q mass #dump dmpvtk all vtk 1000 vtk/part_*.vtk id mol x y z vx vy vz fx fy fz q mass #dump_modify dmpvtk pad 7 thermo 10 run 100 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 = 10 10 10 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) = 3.34 | 3.34 | 3.34 Mbytes Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press 0 300 0 0 0.49646402 0 0.49646402 0 0.016548801 10 300 0.025602102 0.015455672 0.47336221 0.023106229 0.49646844 0 0.020399986 20 300 0.051156282 0.062291145 0.40334518 0.093125262 0.49647044 0 0.032069892 30 300 0.076699495 0.14310262 0.28254543 0.21393842 0.49648385 0 0.052205865 40 300 0.10232902 0.52932294 0.089676201 0.79133779 0.88101399 0 0.16125676 50 300 0.12800455 1.1962334 -0.082794531 1.788369 1.7055744 0 0.35491397 60 300 0.1537931 1.3927481 -0.37659486 2.0821585 1.7055636 0 0.40387853 70 300 0.17947531 1.7068337 -0.84572368 2.5517165 1.7059928 0 0.4821525 80 300 0.20517826 15.509932 -3.369527 23.187348 19.817821 0 4.5251521 90 300 0.23049045 42.26862 -2.0785273 63.191586 61.113059 0 12.569033 100 300 0.25625205 41.459415 -0.88546313 61.981825 61.096362 0 12.36685 Loop time of 0.256263 on 1 procs for 100 steps with 300 atoms Performance: 168576.488 tau/day, 390.223 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.01 Kspace | 0.25335 | 0.25335 | 0.25335 | 0.0 | 98.86 Neigh | 0.0020251 | 0.0020251 | 0.0020251 | 0.0 | 0.79 Comm | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.11 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.06 Modify | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.09 Other | | 0.0002046 | | | 0.08 Nlocal: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 374 ave 374 max 374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2461 ave 2461 max 2461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2461 Ave neighs/atom = 8.20333 Neighbor list builds = 15 Dangerous builds = 0 Total wall time: 0:00:00