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 = 3.5239542 3.5239542 3.5239542 Created orthogonal box = (0 0 0) to (35.239542 35.239542 35.239542) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.239542 35.239542 35.239542) create_atoms CPU = 0.001 seconds Initial system volume: 43761.3548954079 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_036303866285_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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, 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 -17556.19 -17556.19 -17728.399 -17728.399 333.15 333.15 43761.355 43761.355 4203.1583 4203.1583 1000 -17377.993 -17377.993 -17550.67 -17550.67 334.05465 334.05465 44126.911 44126.911 1363.0788 1363.0788 Loop time of 10.2157 on 1 procs for 1000 steps with 4000 atoms Performance: 8.458 ns/day, 2.838 hours/ns, 97.889 timesteps/s, 391.555 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.049 | 10.049 | 10.049 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030134 | 0.030134 | 0.030134 | 0.0 | 0.29 Output | 0.00011272 | 0.00011272 | 0.00011272 | 0.0 | 0.00 Modify | 0.12267 | 0.12267 | 0.12267 | 0.0 | 1.20 Other | | 0.01351 | | | 0.13 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 = 335.403636228895, Press = 108.523804122047 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, 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) = 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 1000 -17377.993 -17377.993 -17550.67 -17550.67 334.05465 334.05465 44126.911 44126.911 1363.0788 1363.0788 2000 -17368.055 -17368.055 -17541.264 -17541.264 335.08405 335.08405 44172.485 44172.485 285.11892 285.11892 Loop time of 10.6292 on 1 procs for 1000 steps with 4000 atoms Performance: 8.129 ns/day, 2.953 hours/ns, 94.080 timesteps/s, 376.320 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.468 | 10.468 | 10.468 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027831 | 0.027831 | 0.027831 | 0.0 | 0.26 Output | 5.0155e-05 | 5.0155e-05 | 5.0155e-05 | 0.0 | 0.00 Modify | 0.12035 | 0.12035 | 0.12035 | 0.0 | 1.13 Other | | 0.01253 | | | 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: 703922 ave 703922 max 703922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703922 Ave neighs/atom = 175.9805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.012469819952, Press = 5.55787044221041 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, 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) = 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 2000 -17368.055 -17368.055 -17541.264 -17541.264 335.08405 335.08405 44172.485 44172.485 285.11892 285.11892 3000 -17364.72 -17364.72 -17539.987 -17539.987 339.06663 339.06663 44180.624 44180.624 153.97114 153.97114 Loop time of 10.6835 on 1 procs for 1000 steps with 4000 atoms Performance: 8.087 ns/day, 2.968 hours/ns, 93.602 timesteps/s, 374.408 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 | 10.523 | 10.523 | 10.523 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027964 | 0.027964 | 0.027964 | 0.0 | 0.26 Output | 4.2039e-05 | 4.2039e-05 | 4.2039e-05 | 0.0 | 0.00 Modify | 0.12093 | 0.12093 | 0.12093 | 0.0 | 1.13 Other | | 0.01165 | | | 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: 703364 ave 703364 max 703364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 703364 Ave neighs/atom = 175.841 Neighbor list builds = 0 Dangerous builds = 0 44165.1280028477 LAMMPS calculation completed d