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 = 4.0800543 4.0800543 4.0800543 Created orthogonal box = (0 0 0) to (40.800543 40.800543 40.800543) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.800543 40.800543 40.800543) create_atoms CPU = 0.001 seconds Initial system volume: 67920.0236369286 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_468407568810_006#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 = 8.4511323 ghost atom cutoff = 8.4511323 binsize = 4.2255661, bins = 10 10 10 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15547.812 -15547.812 -15720.021 -15720.021 333.15 333.15 67920.024 67920.024 2720.2591 2720.2591 1000 -15364.462 -15364.462 -15535.946 -15535.946 331.7468 331.7468 69077.627 69077.627 950.80261 950.80261 Loop time of 11.7306 on 1 procs for 1000 steps with 4000 atoms Performance: 7.365 ns/day, 3.259 hours/ns, 85.247 timesteps/s, 340.987 katom-step/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.403 | 11.403 | 11.403 | 0.0 | 97.21 Neigh | 0.058216 | 0.058216 | 0.058216 | 0.0 | 0.50 Comm | 0.04568 | 0.04568 | 0.04568 | 0.0 | 0.39 Output | 0.0001259 | 0.0001259 | 0.0001259 | 0.0 | 0.00 Modify | 0.20327 | 0.20327 | 0.20327 | 0.0 | 1.73 Other | | 0.02056 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8072 ave 8072 max 8072 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: 568416 ave 568416 max 568416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 568416 Ave neighs/atom = 142.104 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.000972746441, Press = -14.868305870523 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 = 8.4511323 ghost atom cutoff = 8.4511323 binsize = 4.2255661, bins = 10 10 10 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15364.462 -15364.462 -15535.946 -15535.946 331.7468 331.7468 69077.627 69077.627 950.80261 950.80261 2000 -15373.924 -15373.924 -15545.277 -15545.277 331.4929 331.4929 69061.027 69061.027 -9.6399352 -9.6399352 Loop time of 9.38123 on 1 procs for 1000 steps with 4000 atoms Performance: 9.210 ns/day, 2.606 hours/ns, 106.596 timesteps/s, 426.383 katom-step/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1814 | 9.1814 | 9.1814 | 0.0 | 97.87 Neigh | 0.031594 | 0.031594 | 0.031594 | 0.0 | 0.34 Comm | 0.030768 | 0.030768 | 0.030768 | 0.0 | 0.33 Output | 6.2296e-05 | 6.2296e-05 | 6.2296e-05 | 0.0 | 0.00 Modify | 0.12266 | 0.12266 | 0.12266 | 0.0 | 1.31 Other | | 0.01479 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8149 ave 8149 max 8149 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: 566232 ave 566232 max 566232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566232 Ave neighs/atom = 141.558 Neighbor list builds = 2 Dangerous builds = 0 69084.8327746938 LAMMPS calculation completed