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 = 4.0499994 4.0499994 4.0499994 Created orthogonal box = (0 0 0) to (40.499994 40.499994 40.499994) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.499994 40.499994 40.499994) create_atoms CPU = 0.001 seconds Initial system volume: 66430.0977231449 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_117656786760_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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13298.806 -13298.806 -13440 -13440 273.15 273.15 66430.098 66430.098 2270.223 2270.223 1000 -13147.57 -13147.57 -13287.028 -13287.028 269.79052 269.79052 67480.161 67480.161 -1306.3023 -1306.3023 Loop time of 12.6663 on 1 procs for 1000 steps with 4000 atoms Performance: 6.821 ns/day, 3.518 hours/ns, 78.950 timesteps/s, 315.799 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.482 | 12.482 | 12.482 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031854 | 0.031854 | 0.031854 | 0.0 | 0.25 Output | 0.0001131 | 0.0001131 | 0.0001131 | 0.0 | 0.00 Modify | 0.13878 | 0.13878 | 0.13878 | 0.0 | 1.10 Other | | 0.01397 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 270.875087894979, Press = -26.7952155225776 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13147.57 -13147.57 -13287.028 -13287.028 269.79052 269.79052 67480.161 67480.161 -1306.3023 -1306.3023 2000 -13157.439 -13157.439 -13297.396 -13297.396 270.75648 270.75648 67248.428 67248.428 523.85065 523.85065 Loop time of 13.6459 on 1 procs for 1000 steps with 4000 atoms Performance: 6.332 ns/day, 3.791 hours/ns, 73.282 timesteps/s, 293.129 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.463 | 13.463 | 13.463 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031012 | 0.031012 | 0.031012 | 0.0 | 0.23 Output | 8.1323e-05 | 8.1323e-05 | 8.1323e-05 | 0.0 | 0.00 Modify | 0.13834 | 0.13834 | 0.13834 | 0.0 | 1.01 Other | | 0.01328 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 664516 ave 664516 max 664516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664516 Ave neighs/atom = 166.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.464097105923, Press = 5.2516899963039 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, 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 : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13157.439 -13157.439 -13297.396 -13297.396 270.75648 270.75648 67248.428 67248.428 523.85065 523.85065 3000 -13148.866 -13148.866 -13291.005 -13291.005 274.97768 274.97768 67345.762 67345.762 -189.52576 -189.52576 Loop time of 13.4708 on 1 procs for 1000 steps with 4000 atoms Performance: 6.414 ns/day, 3.742 hours/ns, 74.235 timesteps/s, 296.939 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.299 | 13.299 | 13.299 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030701 | 0.030701 | 0.030701 | 0.0 | 0.23 Output | 8.4659e-05 | 8.4659e-05 | 8.4659e-05 | 0.0 | 0.00 Modify | 0.12849 | 0.12849 | 0.12849 | 0.0 | 0.95 Other | | 0.0125 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 670132 ave 670132 max 670132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670132 Ave neighs/atom = 167.533 Neighbor list builds = 0 Dangerous builds = 0 67324.950168773 LAMMPS calculation completed