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 = 3.5657194 3.5657194 3.5657194 Created orthogonal box = (0 0 0) to (35.657194 35.657194 35.657194) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.657194 35.657194 35.657194) create_atoms CPU = 0.001 seconds Initial system volume: 45335.8209841381 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_408791041969_004#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 = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 11.57 | 11.57 | 11.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58641.098 -58641.098 -58985.559 -58985.559 333.15 333.15 45335.821 45335.821 8115.4366 8115.4366 1000 -58290.84 -58290.84 -58623.063 -58623.063 321.3146 321.3146 45605.085 45605.085 -1375.8184 -1375.8184 Loop time of 35.0939 on 1 procs for 1000 steps with 8000 atoms Performance: 2.462 ns/day, 9.748 hours/ns, 28.495 timesteps/s, 227.960 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.786 | 34.786 | 34.786 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038246 | 0.038246 | 0.038246 | 0.0 | 0.11 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.00 Modify | 0.23954 | 0.23954 | 0.23954 | 0.0 | 0.68 Other | | 0.02954 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 784000 ave 784000 max 784000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784000 Ave neighs/atom = 98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.044219178619, Press = -164.910056499009 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 = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58290.84 -58290.84 -58623.063 -58623.063 321.3146 321.3146 45605.085 45605.085 -1375.8184 -1375.8184 2000 -58287.376 -58287.376 -58633.509 -58633.509 334.76782 334.76782 45597.96 45597.96 -869.0087 -869.0087 Loop time of 39.8892 on 1 procs for 1000 steps with 8000 atoms Performance: 2.166 ns/day, 11.080 hours/ns, 25.069 timesteps/s, 200.555 katom-step/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.506 | 39.506 | 39.506 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038177 | 0.038177 | 0.038177 | 0.0 | 0.10 Output | 7.6864e-05 | 7.6864e-05 | 7.6864e-05 | 0.0 | 0.00 Modify | 0.31635 | 0.31635 | 0.31635 | 0.0 | 0.79 Other | | 0.02893 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 733390 ave 733390 max 733390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733390 Ave neighs/atom = 91.67375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.156557209649, Press = -9.92005916083525 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 = 5.05 ghost atom cutoff = 5.05 binsize = 2.525, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58287.376 -58287.376 -58633.509 -58633.509 334.76782 334.76782 45597.96 45597.96 -869.0087 -869.0087 3000 -58284.613 -58284.613 -58634.826 -58634.826 338.71274 338.71274 45566.712 45566.712 2482.538 2482.538 Loop time of 34.2819 on 1 procs for 1000 steps with 8000 atoms Performance: 2.520 ns/day, 9.523 hours/ns, 29.170 timesteps/s, 233.359 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.991 | 33.991 | 33.991 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032803 | 0.032803 | 0.032803 | 0.0 | 0.10 Output | 7.5342e-05 | 7.5342e-05 | 7.5342e-05 | 0.0 | 0.00 Modify | 0.23853 | 0.23853 | 0.23853 | 0.0 | 0.70 Other | | 0.01995 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 733474 ave 733474 max 733474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733474 Ave neighs/atom = 91.68425 Neighbor list builds = 0 Dangerous builds = 0 45588.3354176542 LAMMPS calculation completed