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 = 4.08 4.08 4.08 Created orthogonal box = (0 0 0) to (40.8 40.8 40.8) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.8 40.8 40.8) create_atoms CPU = 0.001 seconds Initial system volume: 67917.3133990058 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_559016907324_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 = 7.55 ghost atom cutoff = 7.55 binsize = 3.775, 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 -15547.791 -15547.791 -15720 -15720 333.15 333.15 67917.313 67917.313 2708.2737 2708.2737 1000 -15365.005 -15365.005 -15539.285 -15539.285 337.15532 337.15532 68687.165 68687.165 1069.2427 1069.2427 Loop time of 6.99766 on 1 procs for 1000 steps with 4000 atoms Performance: 12.347 ns/day, 1.944 hours/ns, 142.905 timesteps/s, 571.620 katom-step/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6669 | 6.6669 | 6.6669 | 0.0 | 95.27 Neigh | 0.04363 | 0.04363 | 0.04363 | 0.0 | 0.62 Comm | 0.039978 | 0.039978 | 0.039978 | 0.0 | 0.57 Output | 0.00011282 | 0.00011282 | 0.00011282 | 0.0 | 0.00 Modify | 0.18096 | 0.18096 | 0.18096 | 0.0 | 2.59 Other | | 0.0661 | | | 0.94 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: 390558 ave 390558 max 390558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390558 Ave neighs/atom = 97.6395 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 332.047410156297, Press = 8.12875855609095 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 = 7.55 ghost atom cutoff = 7.55 binsize = 3.775, 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 -15365.005 -15365.005 -15539.285 -15539.285 337.15532 337.15532 68687.165 68687.165 1069.2427 1069.2427 2000 -15381.482 -15381.482 -15552.02 -15552.02 329.91657 329.91657 68678.302 68678.302 589.66133 589.66133 Loop time of 7.43157 on 1 procs for 1000 steps with 4000 atoms Performance: 11.626 ns/day, 2.064 hours/ns, 134.561 timesteps/s, 538.244 katom-step/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.124 | 7.124 | 7.124 | 0.0 | 95.86 Neigh | 0.027924 | 0.027924 | 0.027924 | 0.0 | 0.38 Comm | 0.037136 | 0.037136 | 0.037136 | 0.0 | 0.50 Output | 0.00012852 | 0.00012852 | 0.00012852 | 0.0 | 0.00 Modify | 0.17711 | 0.17711 | 0.17711 | 0.0 | 2.38 Other | | 0.06531 | | | 0.88 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: 388562 ave 388562 max 388562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 388562 Ave neighs/atom = 97.1405 Neighbor list builds = 2 Dangerous builds = 0 68741.5689576816 LAMMPS calculation completed