LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508) create_atoms CPU = 0.001 seconds Initial system volume: 66167.250676169 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_618133763375_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13267.791 -13267.791 -13440 -13440 333.15 333.15 66167.251 66167.251 2779.917 2779.917 1000 -13078.99 -13078.99 -13250.397 -13250.397 331.59865 331.59865 67510.008 67510.008 1033.0455 1033.0455 Loop time of 59.5264 on 1 procs for 1000 steps with 4000 atoms Performance: 1.451 ns/day, 16.535 hours/ns, 16.799 timesteps/s, 67.197 katom-step/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.318 | 59.318 | 59.318 | 0.0 | 99.65 Neigh | 0.0096005 | 0.0096005 | 0.0096005 | 0.0 | 0.02 Comm | 0.032229 | 0.032229 | 0.032229 | 0.0 | 0.05 Output | 0.00010867 | 0.00010867 | 0.00010867 | 0.0 | 0.00 Modify | 0.14319 | 0.14319 | 0.14319 | 0.0 | 0.24 Other | | 0.02282 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312388 ave 312388 max 312388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312388 Ave neighs/atom = 78.097 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.748721407874, Press = 83.2449547739989 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13078.99 -13078.99 -13250.397 -13250.397 331.59865 331.59865 67510.008 67510.008 1033.0455 1033.0455 2000 -13097.257 -13097.257 -13267.825 -13267.825 329.97622 329.97622 67483.897 67483.897 45.984726 45.984726 Loop time of 60.7256 on 1 procs for 1000 steps with 4000 atoms Performance: 1.423 ns/day, 16.868 hours/ns, 16.468 timesteps/s, 65.870 katom-step/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.562 | 60.562 | 60.562 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022482 | 0.022482 | 0.022482 | 0.0 | 0.04 Output | 5.5224e-05 | 5.5224e-05 | 5.5224e-05 | 0.0 | 0.00 Modify | 0.12705 | 0.12705 | 0.12705 | 0.0 | 0.21 Other | | 0.01389 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312598 ave 312598 max 312598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312598 Ave neighs/atom = 78.1495 Neighbor list builds = 0 Dangerous builds = 0 67541.9508888407 LAMMPS calculation completed d