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 = 4.1529444 4.1529444 4.1529444 Created orthogonal box = (0 0 0) to (41.529444 41.529444 41.529444) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (41.529444 41.529444 41.529444) create_atoms CPU = 0.001 seconds Initial system volume: 71625.6120236015 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_946831081299_001#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 = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, bins = 11 11 11 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11991.625 -11991.625 -12132.82 -12132.82 273.15 273.15 71625.612 71625.612 2105.4888 2105.4888 1000 -11842.023 -11842.023 -11982.679 -11982.679 272.10962 272.10962 72806.72 72806.72 34.092397 34.092397 Loop time of 9.07984 on 1 procs for 1000 steps with 4000 atoms Performance: 9.516 ns/day, 2.522 hours/ns, 110.134 timesteps/s, 440.536 katom-step/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7656 | 8.7656 | 8.7656 | 0.0 | 96.54 Neigh | 0.058066 | 0.058066 | 0.058066 | 0.0 | 0.64 Comm | 0.035398 | 0.035398 | 0.035398 | 0.0 | 0.39 Output | 0.00011519 | 0.00011519 | 0.00011519 | 0.0 | 0.00 Modify | 0.20024 | 0.20024 | 0.20024 | 0.0 | 2.21 Other | | 0.02042 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 408070 ave 408070 max 408070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408070 Ave neighs/atom = 102.0175 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 273.390102802419, Press = -13.5941166018541 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 = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, bins = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11842.023 -11842.023 -11982.679 -11982.679 272.10962 272.10962 72806.72 72806.72 34.092397 34.092397 2000 -11837.102 -11837.102 -11980.237 -11980.237 276.90459 276.90459 72880.352 72880.352 -909.88419 -909.88419 Loop time of 8.07742 on 1 procs for 1000 steps with 4000 atoms Performance: 10.696 ns/day, 2.244 hours/ns, 123.802 timesteps/s, 495.208 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 | 7.8586 | 7.8586 | 7.8586 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030401 | 0.030401 | 0.030401 | 0.0 | 0.38 Output | 5.9141e-05 | 5.9141e-05 | 5.9141e-05 | 0.0 | 0.00 Modify | 0.17235 | 0.17235 | 0.17235 | 0.0 | 2.13 Other | | 0.01603 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 408356 ave 408356 max 408356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408356 Ave neighs/atom = 102.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.854719647104, Press = -6.05639330409196 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 = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, bins = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11837.102 -11837.102 -11980.237 -11980.237 276.90459 276.90459 72880.352 72880.352 -909.88419 -909.88419 3000 -11849.211 -11849.211 -11989.64 -11989.64 271.6711 271.6711 72745.592 72745.592 455.61247 455.61247 Loop time of 7.55293 on 1 procs for 1000 steps with 4000 atoms Performance: 11.439 ns/day, 2.098 hours/ns, 132.399 timesteps/s, 529.596 katom-step/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3471 | 7.3471 | 7.3471 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028649 | 0.028649 | 0.028649 | 0.0 | 0.38 Output | 6.6535e-05 | 6.6535e-05 | 6.6535e-05 | 0.0 | 0.00 Modify | 0.16141 | 0.16141 | 0.16141 | 0.0 | 2.14 Other | | 0.01571 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 406136 ave 406136 max 406136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406136 Ave neighs/atom = 101.534 Neighbor list builds = 0 Dangerous builds = 0 72785.1789573196 LAMMPS calculation completed