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 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/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) = 3.34 | 3.34 | 3.34 Mbytes Step Atoms CPU Temp PotEng KinEng TotEng E_coul Press 0 300 0 0 0.49619864 0 0.49619864 0 0 10 300 0.018853664 0.015458704 0.47310664 0.023110763 0.4962174 0 0.0046221526 20 300 0.037713289 0.062303961 0.40312435 0.093144421 0.49626877 0 0.018628884 30 300 0.055995226 0.14313464 0.28239193 0.21398628 0.49637821 0 0.042797257 40 300 0.074442625 0.53306643 0.089950137 0.79693431 0.88688444 0 0.15938686 50 300 0.093066454 1.1925037 -0.08272797 1.7827931 1.7000651 0 0.35655861 60 300 0.11158967 1.3890617 -0.37645444 2.0766472 1.7001927 0 0.41532944 70 300 0.1300416 1.7033725 -0.84587122 2.5465418 1.7006706 0 0.50930837 80 300 0.14844203 15.906218 -3.3586154 23.779796 20.421181 0 4.7559592 90 300 0.1676445 42.749883 -2.2769116 63.911076 61.634164 0 12.782215 100 300 0.1866703 42.25523 -0.84978755 63.171569 62.321782 0 12.634314 Loop time of 0.186683 on 1 procs for 100 steps with 300 atoms Performance: 231408.103 tau/day, 535.667 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7657e-05 | 2.7657e-05 | 2.7657e-05 | 0.0 | 0.01 Kspace | 0.18368 | 0.18368 | 0.18368 | 0.0 | 98.39 Neigh | 0.0020967 | 0.0020967 | 0.0020967 | 0.0 | 1.12 Comm | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.15 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.07 Modify | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.15 Other | | 0.0001974 | | | 0.11 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: 2478 ave 2478 max 2478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478 Ave neighs/atom = 8.26 Neighbor list builds = 15 Dangerous builds = 0 Total wall time: 0:00:00