LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # EIM benchmark # if run long enough (e.g. 1M steps), the unstable CsCl form of a NaCl single # crystal can be annealed to the correct NaCl type of NaCl polycrystals units metal atom_style atomic read_data data.eim Reading data file ... orthogonal box = (-0.5 -0.5 -0.5) to (71.580002 143.66000 71.580002) 1 by 1 by 1 MPI processor grid reading atoms ... 32000 atoms reading velocities ... 32000 velocities read_data CPU = 0.024 seconds pair_style eim pair_coeff * * Na Cl ffield.eim Na Cl neighbor 0.3 bin neigh_modify delay 0 every 1 timestep 0.0005 thermo_style custom step pe pxx pyy pzz temp velocity all create 1400.0 43454 dist gaussian mom yes fix int all npt temp 1400.0 1400.0 0.1 aniso 0.0 0.0 0.1 # anneal in much longer run #fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1 run 100 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.906 ghost atom cutoff = 7.906 binsize = 3.953, bins = 19 37 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, 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) = 17.74 | 17.74 | 17.74 Mbytes Step PotEng Pxx Pyy Pzz Temp 0 -90567.58 -117883.6 -118039.81 -117894.07 1400 100 -91997.39 -4127.237 -4160.9799 -4169.0581 944.09785 Loop time of 10.3731 on 1 procs for 100 steps with 32000 atoms Performance: 0.416 ns/day, 57.628 hours/ns, 9.640 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8937 | 8.8937 | 8.8937 | 0.0 | 85.74 Neigh | 1.344 | 1.344 | 1.344 | 0.0 | 12.96 Comm | 0.028207 | 0.028207 | 0.028207 | 0.0 | 0.27 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.093584 | 0.093584 | 0.093584 | 0.0 | 0.90 Other | | 0.0134 | | | 0.13 Nlocal: 32000.0 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21505.0 ave 21505 max 21505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.58387e+06 ave 1.58387e+06 max 1.58387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583871 Ave neighs/atom = 49.495969 Neighbor list builds = 37 Dangerous builds = 12 Total wall time: 0:00:10