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 ewald 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 ewald ... WARNING: Virial computation for Ewald not available (src/USER-SCAFACOS/scafacos.cpp:107) 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 0.49647271 0 0.49647271 0 0 10 300 0.04107213 0.015454603 0.47336798 0.023104631 0.49647261 0 0.0046209262 20 300 0.083310604 0.062286838 0.40335451 0.093118823 0.49647334 0 0.018623765 30 300 0.12387085 0.14309258 0.2825546 0.21392341 0.49647801 0 0.042784682 40 300 0.1672492 0.52823732 0.08958779 0.78971479 0.87930258 0 0.15794296 50 300 0.21049809 1.1912156 -0.082808834 1.7808674 1.6980585 0 0.35617347 60 300 0.25216699 1.3877079 -0.37658402 2.0746234 1.6980393 0 0.41492467 70 300 0.29355645 1.7017671 -0.84569366 2.5441418 1.6984482 0 0.50882837 80 300 0.33713698 15.128456 -3.370646 22.617042 19.246396 0 4.5234083 90 300 0.38109112 41.994547 -2.2024419 62.781847 60.579406 0 12.556369 100 300 0.4267664 41.352114 -0.92449496 61.821411 60.896916 0 12.364282 Loop time of 0.426857 on 4 procs for 100 steps with 300 atoms Performance: 101204.784 tau/day, 234.270 timesteps/s 97.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6689e-05 | 1.8835e-05 | 2.2173e-05 | 0.0 | 0.00 Kspace | 0.42368 | 0.42384 | 0.42405 | 0.0 | 99.29 Neigh | 0.00040579 | 0.00056726 | 0.00075126 | 0.0 | 0.13 Comm | 0.0010395 | 0.0010909 | 0.001189 | 0.2 | 0.26 Output | 0.00015545 | 0.00034326 | 0.00090313 | 0.0 | 0.08 Modify | 9.8705e-05 | 0.00010544 | 0.00011539 | 0.0 | 0.02 Other | | 0.0008868 | | | 0.21 Nlocal: 75 ave 81 max 70 min Histogram: 2 0 0 0 0 0 0 1 0 1 Nghost: 282.5 ave 290 max 274 min Histogram: 1 0 0 1 0 0 0 0 1 1 Neighs: 616.25 ave 983 max 283 min Histogram: 1 1 0 0 0 0 0 1 0 1 Total # of neighbors = 2465 Ave neighs/atom = 8.21667 Neighbor list builds = 15 Dangerous builds = 0 Total wall time: 0:00:00