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 = 4.0320382 4.0320382 4.0320382 Created orthogonal box = (0 0 0) to (40.320382 40.320382 40.320382) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.320382 40.320382 40.320382) create_atoms CPU = 0.001 seconds Initial system volume: 65550.1844172088 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_019873715786_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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, 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 -13267.655 -13267.655 -13439.864 -13439.864 333.15 333.15 65550.184 65550.184 2806.0741 2806.0741 1000 -13097.532 -13097.532 -13268.237 -13268.237 330.24054 330.24054 66743.621 66743.621 -1413.9273 -1413.9273 Loop time of 11.7146 on 1 procs for 1000 steps with 4000 atoms Performance: 7.375 ns/day, 3.254 hours/ns, 85.364 timesteps/s, 341.455 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.532 | 11.532 | 11.532 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031671 | 0.031671 | 0.031671 | 0.0 | 0.27 Output | 0.00012436 | 0.00012436 | 0.00012436 | 0.0 | 0.00 Modify | 0.13584 | 0.13584 | 0.13584 | 0.0 | 1.16 Other | | 0.01449 | | | 0.12 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 = 333.727333625424, Press = -25.7508957617913 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, 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 -13097.532 -13097.532 -13268.237 -13268.237 330.24054 330.24054 66743.621 66743.621 -1413.9273 -1413.9273 2000 -13091.55 -13091.55 -13264.181 -13264.181 333.96608 333.96608 66660.397 66660.397 -62.513896 -62.513896 Loop time of 12.9946 on 1 procs for 1000 steps with 4000 atoms Performance: 6.649 ns/day, 3.610 hours/ns, 76.955 timesteps/s, 307.821 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.812 | 12.812 | 12.812 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031053 | 0.031053 | 0.031053 | 0.0 | 0.24 Output | 0.0001517 | 0.0001517 | 0.0001517 | 0.0 | 0.00 Modify | 0.13724 | 0.13724 | 0.13724 | 0.0 | 1.06 Other | | 0.01414 | | | 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: 660982 ave 660982 max 660982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660982 Ave neighs/atom = 165.2455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.274014741572, Press = 5.54712917738193 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, 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 -13091.55 -13091.55 -13264.181 -13264.181 333.96608 333.96608 66660.397 66660.397 -62.513896 -62.513896 3000 -13098.283 -13098.283 -13268.768 -13268.768 329.81499 329.81499 66616.153 66616.153 402.25335 402.25335 Loop time of 12.4276 on 1 procs for 1000 steps with 4000 atoms Performance: 6.952 ns/day, 3.452 hours/ns, 80.466 timesteps/s, 321.865 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 | 12.259 | 12.259 | 12.259 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02982 | 0.02982 | 0.02982 | 0.0 | 0.24 Output | 5.302e-05 | 5.302e-05 | 5.302e-05 | 0.0 | 0.00 Modify | 0.12593 | 0.12593 | 0.12593 | 0.0 | 1.01 Other | | 0.01231 | | | 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: 661278 ave 661278 max 661278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 661278 Ave neighs/atom = 165.3195 Neighbor list builds = 0 Dangerous builds = 0 66644.5287488685 LAMMPS calculation completed