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 = 3.5181212 3.5181212 3.5181212 Created orthogonal box = (0 0 0) to (35.181212 35.181212 35.181212) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.181212 35.181212 35.181212) create_atoms CPU = 0.001 seconds Initial system volume: 43544.4062775744 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_832600236922_005#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 ghost atom cutoff = 8 binsize = 4, bins = 9 9 9 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17390.503 -17390.503 -17542.035 -17542.035 293.15 293.15 43544.406 43544.406 3716.9445 3716.9445 1000 -17238.113 -17238.113 -17390.728 -17390.728 295.24472 295.24472 43902.842 43902.842 -236.58804 -236.58804 Loop time of 14.7879 on 1 procs for 1000 steps with 4000 atoms Performance: 5.843 ns/day, 4.108 hours/ns, 67.623 timesteps/s, 270.492 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.592 | 14.592 | 14.592 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03367 | 0.03367 | 0.03367 | 0.0 | 0.23 Output | 9.6361e-05 | 9.6361e-05 | 9.6361e-05 | 0.0 | 0.00 Modify | 0.1449 | 0.1449 | 0.1449 | 0.0 | 0.98 Other | | 0.01678 | | | 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: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.910578606328, Press = -38.2479480812861 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 ghost atom cutoff = 8 binsize = 4, bins = 9 9 9 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17238.113 -17238.113 -17390.728 -17390.728 295.24472 295.24472 43902.842 43902.842 -236.58804 -236.58804 2000 -17245.301 -17245.301 -17394.745 -17394.745 289.11074 289.11074 43907.153 43907.153 -672.06806 -672.06806 Loop time of 14.8271 on 1 procs for 1000 steps with 4000 atoms Performance: 5.827 ns/day, 4.119 hours/ns, 67.444 timesteps/s, 269.776 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.63 | 14.63 | 14.63 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034168 | 0.034168 | 0.034168 | 0.0 | 0.23 Output | 0.00011671 | 0.00011671 | 0.00011671 | 0.0 | 0.00 Modify | 0.14584 | 0.14584 | 0.14584 | 0.0 | 0.98 Other | | 0.01711 | | | 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: 786886 ave 786886 max 786886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786886 Ave neighs/atom = 196.7215 Neighbor list builds = 0 Dangerous builds = 0 43888.6212514288 LAMMPS calculation completed