LAMMPS (1 Feb 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.43 4.43 4.43 Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) 1 by 2 by 2 MPI processor grid Created 32000 atoms Time spent = 0.000919 secs Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.45 ghost atom cutoff = 8.45 binsize = 4.225, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.632 | 7.632 | 7.632 Mbytes Step Temp E_pair E_mol TotEng Press 0 200 6290.8194 0 7118.0584 129712.25 100 95.179725 6718.814 0 7112.496 133346.59 Loop time of 0.63515 on 4 procs for 100 steps with 32000 atoms Performance: 13.603 ns/day, 1.764 hours/ns, 157.443 timesteps/s 99.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55365 | 0.5566 | 0.55868 | 0.2 | 87.63 Neigh | 0.041495 | 0.0418 | 0.04211 | 0.1 | 6.58 Comm | 0.019086 | 0.021075 | 0.023898 | 1.2 | 3.32 Output | 4.4e-05 | 5.025e-05 | 6e-05 | 0.0 | 0.01 Modify | 0.009315 | 0.0093595 | 0.009422 | 0.0 | 1.47 Other | | 0.006263 | | | 0.99 Nlocal: 8000 ave 8018 max 7967 min Histogram: 1 0 0 0 0 0 1 0 0 2 Nghost: 9131 ave 9164 max 9113 min Histogram: 2 0 0 1 0 0 0 0 0 1 Neighs: 531719 ave 533273 max 529395 min Histogram: 1 0 0 0 1 0 0 0 0 2 Total # of neighbors = 2126875 Ave neighs/atom = 66.4648 Neighbor list builds = 3 Dangerous builds = 0 Total wall time: 0:00:00