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 = 2.828564 2.828564 2.828564 Created orthogonal box = (0 0 0) to (28.28564 28.28564 28.28564) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.28564 28.28564 28.28564) create_atoms CPU = 0.000 seconds Initial system volume: 22630.7011646921 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_675947402254_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 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8508.8225 -8508.8225 -8579.4021 -8579.4021 273.15 273.15 22630.701 22630.701 3331.1779 3331.1779 1000 -8437.9535 -8437.9535 -8509.1847 -8509.1847 275.67239 275.67239 22795.726 22795.726 -1081.8477 -1081.8477 Loop time of 41.5532 on 1 procs for 1000 steps with 2000 atoms Performance: 2.079 ns/day, 11.543 hours/ns, 24.066 timesteps/s, 48.131 katom-step/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.47 | 41.47 | 41.47 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015233 | 0.015233 | 0.015233 | 0.0 | 0.04 Output | 0.00011333 | 0.00011333 | 0.00011333 | 0.0 | 0.00 Modify | 0.060918 | 0.060918 | 0.060918 | 0.0 | 0.15 Other | | 0.006723 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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 = 273.055673475588, Press = -68.2223490420662 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 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8437.9535 -8437.9535 -8509.1847 -8509.1847 275.67239 275.67239 22795.726 22795.726 -1081.8477 -1081.8477 2000 -8444.6154 -8444.6154 -8514.7282 -8514.7282 271.34385 271.34385 22796.379 22796.379 -1721.8391 -1721.8391 Loop time of 41.8698 on 1 procs for 1000 steps with 2000 atoms Performance: 2.064 ns/day, 11.630 hours/ns, 23.884 timesteps/s, 47.767 katom-step/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.772 | 41.772 | 41.772 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015308 | 0.015308 | 0.015308 | 0.0 | 0.04 Output | 5.4352e-05 | 5.4352e-05 | 5.4352e-05 | 0.0 | 0.00 Modify | 0.076386 | 0.076386 | 0.076386 | 0.0 | 0.18 Other | | 0.006208 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4172 ave 4172 max 4172 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: 261784 ave 261784 max 261784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261784 Ave neighs/atom = 130.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.482555189472, Press = -14.3515585443296 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 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 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) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8444.6154 -8444.6154 -8514.7282 -8514.7282 271.34385 271.34385 22796.379 22796.379 -1721.8391 -1721.8391 3000 -8443.3714 -8443.3714 -8513.9604 -8513.9604 273.18677 273.18677 22748.807 22748.807 1861.4149 1861.4149 Loop time of 38.1256 on 1 procs for 1000 steps with 2000 atoms Performance: 2.266 ns/day, 10.590 hours/ns, 26.229 timesteps/s, 52.458 katom-step/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.045 | 38.045 | 38.045 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014719 | 0.014719 | 0.014719 | 0.0 | 0.04 Output | 8.3016e-05 | 8.3016e-05 | 8.3016e-05 | 0.0 | 0.00 Modify | 0.059951 | 0.059951 | 0.059951 | 0.0 | 0.16 Other | | 0.005319 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 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: 262182 ave 262182 max 262182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262182 Ave neighs/atom = 131.091 Neighbor list builds = 0 Dangerous builds = 0 22776.1042010406 LAMMPS calculation completed