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 = 3.1648492 3.1648492 3.1648492 Created orthogonal box = (0 0 0) to (31.648492 31.648492 31.648492) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.648492 31.648492 31.648492) create_atoms CPU = 0.000 seconds Initial system volume: 31699.9868722234 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_524392058194_005#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 = 8.1287045 ghost atom cutoff = 8.1287045 binsize = 4.0643523, bins = 8 8 8 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17444.24 -17444.24 -17519.988 -17519.988 293.15 293.15 31699.987 31699.987 2552.2627 2552.2627 1000 -17361.601 -17361.601 -17437.642 -17437.642 294.28829 294.28829 31824.411 31824.411 -488.50694 -488.50694 Loop time of 3.87326 on 1 procs for 1000 steps with 2000 atoms Performance: 22.307 ns/day, 1.076 hours/ns, 258.180 timesteps/s, 516.361 katom-step/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 | 3.7764 | 3.7764 | 3.7764 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021413 | 0.021413 | 0.021413 | 0.0 | 0.55 Output | 0.00012263 | 0.00012263 | 0.00012263 | 0.0 | 0.00 Modify | 0.067902 | 0.067902 | 0.067902 | 0.0 | 1.75 Other | | 0.0074 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.569665927663, Press = -83.2788797044183 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 = 8.1287045 ghost atom cutoff = 8.1287045 binsize = 4.0643523, bins = 8 8 8 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17361.601 -17361.601 -17437.642 -17437.642 294.28829 294.28829 31824.411 31824.411 -488.50694 -488.50694 2000 -17363.877 -17363.877 -17439.363 -17439.363 292.14101 292.14101 31844.888 31844.888 -3022.0257 -3022.0257 Loop time of 4.48839 on 1 procs for 1000 steps with 2000 atoms Performance: 19.250 ns/day, 1.247 hours/ns, 222.797 timesteps/s, 445.594 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 | 4.3894 | 4.3894 | 4.3894 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020991 | 0.020991 | 0.020991 | 0.0 | 0.47 Output | 6.5914e-05 | 6.5914e-05 | 6.5914e-05 | 0.0 | 0.00 Modify | 0.068966 | 0.068966 | 0.068966 | 0.0 | 1.54 Other | | 0.008923 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 275520 ave 275520 max 275520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275520 Ave neighs/atom = 137.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.08010768236, Press = -12.4109669068959 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 = 8.1287045 ghost atom cutoff = 8.1287045 binsize = 4.0643523, bins = 8 8 8 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 : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17363.877 -17363.877 -17439.363 -17439.363 292.14101 292.14101 31844.888 31844.888 -3022.0257 -3022.0257 3000 -17370.502 -17370.502 -17446.962 -17446.962 295.90458 295.90458 31781.592 31781.592 2374.5388 2374.5388 Loop time of 4.58693 on 1 procs for 1000 steps with 2000 atoms Performance: 18.836 ns/day, 1.274 hours/ns, 218.011 timesteps/s, 436.022 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 | 4.4928 | 4.4928 | 4.4928 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019854 | 0.019854 | 0.019854 | 0.0 | 0.43 Output | 8.8055e-05 | 8.8055e-05 | 8.8055e-05 | 0.0 | 0.00 Modify | 0.067293 | 0.067293 | 0.067293 | 0.0 | 1.47 Other | | 0.006845 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 275686 ave 275686 max 275686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275686 Ave neighs/atom = 137.843 Neighbor list builds = 0 Dangerous builds = 0 31809.7502821146 LAMMPS calculation completed