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 = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.5 40.5 40.5) create_atoms CPU = 0.001 seconds Initial system volume: 66430.1255865992 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_664470114311_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 66430.126 66430.126 2270.2114 2270.2114 1000 -13147.57 -13147.57 -13287.028 -13287.028 269.79064 269.79064 67480.138 67480.138 -1306.0421 -1306.0421 Loop time of 10.6957 on 1 procs for 1000 steps with 4000 atoms Performance: 8.078 ns/day, 2.971 hours/ns, 93.496 timesteps/s, 373.982 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 | 10.517 | 10.517 | 10.517 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029254 | 0.029254 | 0.029254 | 0.0 | 0.27 Output | 0.0001025 | 0.0001025 | 0.0001025 | 0.0 | 0.00 Modify | 0.13436 | 0.13436 | 0.13436 | 0.0 | 1.26 Other | | 0.01459 | | | 0.14 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 = 270.875080429182, Press = -26.7943891062807 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 -13287.028 269.79064 269.79064 67480.138 67480.138 -1306.0421 -1306.0421 2000 -13156.587 -13156.587 -13297.181 -13297.181 271.98907 271.98907 67250.793 67250.793 518.6488 518.6488 Loop time of 11.9988 on 1 procs for 1000 steps with 4000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.342 timesteps/s, 333.367 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 | 11.821 | 11.821 | 11.821 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02956 | 0.02956 | 0.02956 | 0.0 | 0.25 Output | 9.6551e-05 | 9.6551e-05 | 9.6551e-05 | 0.0 | 0.00 Modify | 0.1353 | 0.1353 | 0.1353 | 0.0 | 1.13 Other | | 0.01316 | | | 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: 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 = 272.487152802242, Press = 5.2243124470095 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 -13156.587 -13156.587 -13297.181 -13297.181 271.98907 271.98907 67250.793 67250.793 518.6488 518.6488 3000 -13148.478 -13148.478 -13292.714 -13292.714 279.03534 279.03534 67339.81 67339.81 -176.84076 -176.84076 Loop time of 13.4781 on 1 procs for 1000 steps with 4000 atoms Performance: 6.410 ns/day, 3.744 hours/ns, 74.195 timesteps/s, 296.779 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 | 13.292 | 13.292 | 13.292 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032884 | 0.032884 | 0.032884 | 0.0 | 0.24 Output | 9.7293e-05 | 9.7293e-05 | 9.7293e-05 | 0.0 | 0.00 Modify | 0.13903 | 0.13903 | 0.13903 | 0.0 | 1.03 Other | | 0.01406 | | | 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: 670076 ave 670076 max 670076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670076 Ave neighs/atom = 167.519 Neighbor list builds = 0 Dangerous builds = 0 67325.6251809655 LAMMPS calculation completed