LAMMPS (9 Oct 2020) using 1 OpenMP thread(s) per MPI task # bulk CdTe via BOP units metal atom_style atomic lattice custom 6.82884 basis 0.0 0.0 0.0 basis 0.25 0.25 0.25 basis 0.0 0.5 0.5 basis 0.25 0.75 0.75 basis 0.5 0.0 0.5 basis 0.75 0.25 0.75 basis 0.5 0.5 0.0 basis 0.75 0.75 0.25 Lattice spacing in x,y,z = 6.8288400 6.8288400 6.8288400 region box block 0 20 0 20 0 10 create_box 2 box Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (136.57680 136.57680 68.288400) 1 by 1 by 1 MPI processor grid create_atoms 1 box basis 2 2 basis 4 2 basis 6 2 basis 8 2 Created 32000 atoms create_atoms CPU = 0.002 seconds pair_style bop pair_coeff * * CdTe.bop.table Cd Te Reading bop potential file CdTe.bop.table with DATE: 2012-06-25 mass 1 112.4 mass 2 127.6 comm_modify cutoff 14.7 velocity all create 1000.0 376847 loop geom neighbor 0.1 bin neigh_modify delay 5 every 1 fix 1 all nve timestep 0.001 run 100 Neighbor list info ... update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 14.7 binsize = 2.5, bins = 55 55 28 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 19.39 | 19.39 | 19.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 1000 -69539.487 0 -65403.292 3473.2595 100 572.16481 -67769.936 0 -65403.35 1838.6993 Loop time of 36.0284 on 1 procs for 100 steps with 32000 atoms Performance: 0.240 ns/day, 100.079 hours/ns, 2.776 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 | 35.306 | 35.306 | 35.306 | 0.0 | 97.99 Neigh | 0.66375 | 0.66375 | 0.66375 | 0.0 | 1.84 Comm | 0.027954 | 0.027954 | 0.027954 | 0.0 | 0.08 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.022574 | 0.022574 | 0.022574 | 0.0 | 0.06 Other | | 0.008374 | | | 0.02 Nlocal: 32000.0 ave 32000 max 32000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 35071.0 ave 35071 max 35071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141288.0 ave 141288 max 141288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141288 Ave neighs/atom = 4.4152500 Neighbor list builds = 14 Dangerous builds = 0 Total wall time: 0:00:36