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 = 4.0896426 4.0896426 4.0896426 Created orthogonal box = (0 0 0) to (40.896426 40.896426 40.896426) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.896426 40.896426 40.896426) create_atoms CPU = 0.004 seconds Initial system volume: 68399.9931642087 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_947112899505_006#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 = 8.4662929 ghost atom cutoff = 8.4662929 binsize = 4.2331464, 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11238.127 -11238.127 -11399.998 -11399.998 313.15 313.15 68399.993 68399.993 2527.782 2527.782 1000 -11069.018 -11069.018 -11231.543 -11231.543 314.41651 314.41651 70032.861 70032.861 -928.94935 -928.94935 Loop time of 17.6713 on 1 procs for 1000 steps with 4000 atoms Performance: 4.889 ns/day, 4.909 hours/ns, 56.589 timesteps/s, 226.356 katom-step/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.176 | 17.176 | 17.176 | 0.0 | 97.20 Neigh | 0.061463 | 0.061463 | 0.061463 | 0.0 | 0.35 Comm | 0.065741 | 0.065741 | 0.065741 | 0.0 | 0.37 Output | 0.020231 | 0.020231 | 0.020231 | 0.0 | 0.11 Modify | 0.3146 | 0.3146 | 0.3146 | 0.0 | 1.78 Other | | 0.03324 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8119 ave 8119 max 8119 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: 564616 ave 564616 max 564616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564616 Ave neighs/atom = 141.154 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 312.021969029223, Press = -90.9872233699746 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 = 8.4662929 ghost atom cutoff = 8.4662929 binsize = 4.2331464, 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11069.018 -11069.018 -11231.543 -11231.543 314.41651 314.41651 70032.861 70032.861 -928.94935 -928.94935 2000 -11067.394 -11067.394 -11233.599 -11233.599 321.53492 321.53492 69957.714 69957.714 -135.772 -135.772 Loop time of 23.8796 on 1 procs for 1000 steps with 4000 atoms Performance: 3.618 ns/day, 6.633 hours/ns, 41.877 timesteps/s, 167.507 katom-step/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.227 | 23.227 | 23.227 | 0.0 | 97.27 Neigh | 0.099122 | 0.099122 | 0.099122 | 0.0 | 0.42 Comm | 0.091116 | 0.091116 | 0.091116 | 0.0 | 0.38 Output | 0.032428 | 0.032428 | 0.032428 | 0.0 | 0.14 Modify | 0.40099 | 0.40099 | 0.40099 | 0.0 | 1.68 Other | | 0.02896 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8133 ave 8133 max 8133 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: 563050 ave 563050 max 563050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563050 Ave neighs/atom = 140.7625 Neighbor list builds = 1 Dangerous builds = 0 69976.1617396359 LAMMPS calculation completed