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 = 2.854876 2.854876 2.854876 Created orthogonal box = (0 0 0) to (28.54876 28.54876 28.54876) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.54876 28.54876 28.54876) create_atoms CPU = 0.000 seconds Initial system volume: 23268.1442449223 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_634187028437_000#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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, 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 -7965.3849 -7965.3849 -8030.7966 -8030.7966 253.15 253.15 23268.144 23268.144 3002.6718 3002.6718 1000 -7900.3689 -7900.3689 -7962.8909 -7962.8909 241.96662 241.96662 23323.546 23323.546 2342.1018 2342.1018 Loop time of 4.17001 on 1 procs for 1000 steps with 2000 atoms Performance: 20.719 ns/day, 1.158 hours/ns, 239.808 timesteps/s, 479.616 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 | 4.0755 | 4.0755 | 4.0755 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020836 | 0.020836 | 0.020836 | 0.0 | 0.50 Output | 9.9707e-05 | 9.9707e-05 | 9.9707e-05 | 0.0 | 0.00 Modify | 0.066666 | 0.066666 | 0.066666 | 0.0 | 1.60 Other | | 0.006886 | | | 0.17 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 = 252.182143541151, Press = 182.016502936285 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, 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 -7900.3689 -7900.3689 -7962.8909 -7962.8909 241.96662 241.96662 23323.546 23323.546 2342.1018 2342.1018 2000 -7902.7381 -7902.7381 -7968.3586 -7968.3586 253.95798 253.95798 23349.385 23349.385 188.27839 188.27839 Loop time of 5.06258 on 1 procs for 1000 steps with 2000 atoms Performance: 17.066 ns/day, 1.406 hours/ns, 197.528 timesteps/s, 395.056 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 | 4.9677 | 4.9677 | 4.9677 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020372 | 0.020372 | 0.020372 | 0.0 | 0.40 Output | 6.0413e-05 | 6.0413e-05 | 6.0413e-05 | 0.0 | 0.00 Modify | 0.067653 | 0.067653 | 0.067653 | 0.0 | 1.34 Other | | 0.00681 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 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: 278092 ave 278092 max 278092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278092 Ave neighs/atom = 139.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.38784925369, Press = 8.5999193461882 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, 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 -7902.7381 -7902.7381 -7968.3586 -7968.3586 253.95798 253.95798 23349.385 23349.385 188.27839 188.27839 3000 -7893.0913 -7893.0913 -7956.8693 -7956.8693 246.82772 246.82772 23346.692 23346.692 631.66082 631.66082 Loop time of 4.46462 on 1 procs for 1000 steps with 2000 atoms Performance: 19.352 ns/day, 1.240 hours/ns, 223.983 timesteps/s, 447.967 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 | 4.381 | 4.381 | 4.381 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018008 | 0.018008 | 0.018008 | 0.0 | 0.40 Output | 6.1184e-05 | 6.1184e-05 | 6.1184e-05 | 0.0 | 0.00 Modify | 0.059575 | 0.059575 | 0.059575 | 0.0 | 1.33 Other | | 0.005978 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 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: 276730 ave 276730 max 276730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276730 Ave neighs/atom = 138.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.731778604751, Press = 5.46610327068681 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, 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 : 3000 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 3000 -7893.0913 -7893.0913 -7956.8693 -7956.8693 246.82772 246.82772 23346.692 23346.692 631.66082 631.66082 4000 -7898.3071 -7898.3071 -7964.2488 -7964.2488 255.20103 255.20103 23354.108 23354.108 609.88138 609.88138 Loop time of 4.80201 on 1 procs for 1000 steps with 2000 atoms Performance: 17.992 ns/day, 1.334 hours/ns, 208.246 timesteps/s, 416.492 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 | 4.7117 | 4.7117 | 4.7117 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01931 | 0.01931 | 0.01931 | 0.0 | 0.40 Output | 4.9873e-05 | 4.9873e-05 | 4.9873e-05 | 0.0 | 0.00 Modify | 0.064843 | 0.064843 | 0.064843 | 0.0 | 1.35 Other | | 0.00609 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468 ave 5468 max 5468 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: 277986 ave 277986 max 277986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277986 Ave neighs/atom = 138.993 Neighbor list builds = 0 Dangerous builds = 0 23360.6026449948 LAMMPS calculation completed