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 = 5.0344611 5.0344611 5.0344611 Created orthogonal box = (0 0 0) to (50.344611 50.344611 50.344611) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (50.344611 50.344611 50.344611) create_atoms CPU = 0.001 seconds Initial system volume: 127602.437759586 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_229241184339_004#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 = 18.9421 ghost atom cutoff = 18.9421 binsize = 9.47105, bins = 6 6 6 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) = 7.041 | 7.041 | 7.041 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3412.1867 -3412.1867 -3487.934 -3487.934 293.15 293.15 127602.44 127602.44 634.05485 634.05485 1000 -3337.4893 -3337.4893 -3413.7405 -3413.7405 295.09974 295.09974 130469.69 130469.69 -7.410088 -7.410088 Loop time of 14.9898 on 1 procs for 1000 steps with 2000 atoms Performance: 5.764 ns/day, 4.164 hours/ns, 66.712 timesteps/s, 133.424 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.764 | 14.764 | 14.764 | 0.0 | 98.49 Neigh | 0.11575 | 0.11575 | 0.11575 | 0.0 | 0.77 Comm | 0.033914 | 0.033914 | 0.033914 | 0.0 | 0.23 Output | 8.1722e-05 | 8.1722e-05 | 8.1722e-05 | 0.0 | 0.00 Modify | 0.066898 | 0.066898 | 0.066898 | 0.0 | 0.45 Other | | 0.009089 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 872488 ave 872488 max 872488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872488 Ave neighs/atom = 436.244 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 292.299633299727, Press = 14.5886143717595 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 = 18.9421 ghost atom cutoff = 18.9421 binsize = 9.47105, bins = 6 6 6 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) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3337.4893 -3337.4893 -3413.7405 -3413.7405 295.09974 295.09974 130469.69 130469.69 -7.410088 -7.410088 2000 -3326.8743 -3326.8743 -3403.3663 -3403.3663 296.03199 296.03199 131078.64 131078.64 -233.90527 -233.90527 Loop time of 13.5982 on 1 procs for 1000 steps with 2000 atoms Performance: 6.354 ns/day, 3.777 hours/ns, 73.539 timesteps/s, 147.078 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 | 13.417 | 13.417 | 13.417 | 0.0 | 98.67 Neigh | 0.078577 | 0.078577 | 0.078577 | 0.0 | 0.58 Comm | 0.030677 | 0.030677 | 0.030677 | 0.0 | 0.23 Output | 8.3637e-05 | 8.3637e-05 | 8.3637e-05 | 0.0 | 0.00 Modify | 0.062829 | 0.062829 | 0.062829 | 0.0 | 0.46 Other | | 0.008825 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 868708 ave 868708 max 868708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 868708 Ave neighs/atom = 434.354 Neighbor list builds = 4 Dangerous builds = 0 130521.097309576 LAMMPS calculation completed