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 = 3.3025311 3.3025311 3.3025311 Created orthogonal box = (0 0 0) to (33.025311 33.025311 33.025311) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (33.025311 33.025311 33.025311) create_atoms CPU = 0.000 seconds Initial system volume: 36019.7552350823 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_547744193826_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 = 8.3953371 ghost atom cutoff = 8.3953371 binsize = 4.1976686, 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 -16109.424 -16109.424 -16180.003 -16180.003 273.15 273.15 36019.755 36019.755 2092.9289 2092.9289 1000 -16031.805 -16031.805 -16102.064 -16102.064 271.90732 271.90732 36112.978 36112.978 -106.70759 -106.70759 Loop time of 3.86252 on 1 procs for 1000 steps with 2000 atoms Performance: 22.369 ns/day, 1.073 hours/ns, 258.898 timesteps/s, 517.797 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 | 3.768 | 3.768 | 3.768 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020645 | 0.020645 | 0.020645 | 0.0 | 0.53 Output | 9.2413e-05 | 9.2413e-05 | 9.2413e-05 | 0.0 | 0.00 Modify | 0.067261 | 0.067261 | 0.067261 | 0.0 | 1.74 Other | | 0.006501 | | | 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 = 272.736164252669, Press = -5.21296608939567 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 = 8.3953371 ghost atom cutoff = 8.3953371 binsize = 4.1976686, 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 -16031.805 -16031.805 -16102.064 -16102.064 271.90732 271.90732 36112.978 36112.978 -106.70759 -106.70759 2000 -16040.777 -16040.777 -16112.129 -16112.129 276.1402 276.1402 36190.805 36190.805 -3372.3368 -3372.3368 Loop time of 4.46767 on 1 procs for 1000 steps with 2000 atoms Performance: 19.339 ns/day, 1.241 hours/ns, 223.830 timesteps/s, 447.661 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3743 | 4.3743 | 4.3743 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01961 | 0.01961 | 0.01961 | 0.0 | 0.44 Output | 5.5174e-05 | 5.5174e-05 | 5.5174e-05 | 0.0 | 0.00 Modify | 0.067021 | 0.067021 | 0.067021 | 0.0 | 1.50 Other | | 0.006714 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 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: 274440 ave 274440 max 274440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274440 Ave neighs/atom = 137.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.699707535328, Press = -8.81084084036499 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 = 8.3953371 ghost atom cutoff = 8.3953371 binsize = 4.1976686, 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 -16040.777 -16040.777 -16112.129 -16112.129 276.1402 276.1402 36190.805 36190.805 -3372.3368 -3372.3368 3000 -16043.051 -16043.051 -16113.815 -16113.815 273.86469 273.86469 36123.058 36123.058 231.62179 231.62179 Loop time of 4.69062 on 1 procs for 1000 steps with 2000 atoms Performance: 18.420 ns/day, 1.303 hours/ns, 213.192 timesteps/s, 426.383 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 | 4.5955 | 4.5955 | 4.5955 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020412 | 0.020412 | 0.020412 | 0.0 | 0.44 Output | 4.75e-05 | 4.75e-05 | 4.75e-05 | 0.0 | 0.00 Modify | 0.067994 | 0.067994 | 0.067994 | 0.0 | 1.45 Other | | 0.006668 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 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: 272952 ave 272952 max 272952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272952 Ave neighs/atom = 136.476 Neighbor list builds = 0 Dangerous builds = 0 36120.4940020724 LAMMPS calculation completed d