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 2 by 2 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 kspace_style scafacos p3m 0.001 kspace_modify scafacos tolerance field 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 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 = 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) = 3.333 | 3.333 | 3.333 Mbytes Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press 0 300 0 0 0.49601855 0 0.49601855 0 0 10 300 0.0080001354 0.015443077 0.47292202 0.0230874 0.49600942 0 0.00461748 20 300 0.018443823 0.062241297 0.40294626 0.093050739 0.495997 0 0.018610148 30 300 0.029161692 0.14299426 0.28226416 0.21377642 0.49604058 0 0.042755283 40 300 0.037320137 0.53371718 0.089969593 0.79790718 0.88787677 0 0.15958144 50 300 0.045557499 1.195874 -0.082570725 1.7878316 1.7052608 0 0.35756631 60 300 0.054044962 1.3923357 -0.37594466 2.0815419 1.7055972 0 0.41630838 70 300 0.064656734 1.7063617 -0.84481819 2.5510108 1.7061926 0 0.51020216 80 300 0.073246241 13.884845 -3.3804644 20.757843 17.377379 0 4.1515687 90 300 0.081598997 40.561354 -2.1801816 60.639224 58.459042 0 12.127845 100 300 0.092384577 39.972453 -0.95590215 59.758818 58.802916 0 11.951764 Loop time of 0.0924569 on 4 procs for 100 steps with 300 atoms Performance: 467244.853 tau/day, 1081.585 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 | 1.812e-05 | 1.955e-05 | 2.1935e-05 | 0.0 | 0.02 Kspace | 0.087202 | 0.087385 | 0.087595 | 0.1 | 94.51 Neigh | 0.00039053 | 0.00056016 | 0.00074887 | 0.0 | 0.61 Comm | 0.00095391 | 0.001252 | 0.001538 | 0.6 | 1.35 Output | 0.00015235 | 0.00026172 | 0.00058818 | 0.0 | 0.28 Modify | 9.7275e-05 | 0.00010461 | 0.00011683 | 0.0 | 0.11 Other | | 0.002874 | | | 3.11 Nlocal: 75 ave 81 max 70 min Histogram: 2 0 0 0 0 0 0 1 0 1 Nghost: 284 ave 290 max 277 min Histogram: 1 0 0 1 0 0 0 1 0 1 Neighs: 619.25 ave 986 max 285 min Histogram: 1 1 0 0 0 0 0 1 0 1 Total # of neighbors = 2477 Ave neighs/atom = 8.25667 Neighbor list builds = 15 Dangerous builds = 0 Total wall time: 0:00:00