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 = 4.840916 4.840916 4.840916 Created orthogonal box = (0 0 0) to (48.40916 48.40916 48.40916) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (48.40916 48.40916 48.40916) create_atoms CPU = 0.001 seconds Initial system volume: 113444.292373223 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_959249795837_003#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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 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) = 25.74 | 25.74 | 25.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -4256.2936 -4256.2936 -4418.1643 -4418.1643 313.15 313.15 113444.29 113444.29 1524.0739 1524.0739 1000 -4092.3773 -4092.3773 -4254.2671 -4254.2671 313.18676 313.18676 116485.81 116485.81 721.85941 721.85941 Loop time of 23.2687 on 1 procs for 1000 steps with 4000 atoms Performance: 3.713 ns/day, 6.464 hours/ns, 42.976 timesteps/s, 171.905 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 | 22.913 | 22.913 | 22.913 | 0.0 | 98.47 Neigh | 0.1121 | 0.1121 | 0.1121 | 0.0 | 0.48 Comm | 0.084734 | 0.084734 | 0.084734 | 0.0 | 0.36 Output | 0.00018472 | 0.00018472 | 0.00018472 | 0.0 | 0.00 Modify | 0.13137 | 0.13137 | 0.13137 | 0.0 | 0.56 Other | | 0.02695 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.97652e+06 ave 4.97652e+06 max 4.97652e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4976516 Ave neighs/atom = 1244.129 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.639389881759, Press = 7.14011835881527 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 5 5 5 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) = 25.99 | 25.99 | 25.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -4092.3773 -4092.3773 -4254.2671 -4254.2671 313.18676 313.18676 116485.81 116485.81 721.85941 721.85941 2000 -4092.2539 -4092.2539 -4253.6687 -4253.6687 312.26789 312.26789 116551.52 116551.52 505.20159 505.20159 Loop time of 20.844 on 1 procs for 1000 steps with 4000 atoms Performance: 4.145 ns/day, 5.790 hours/ns, 47.975 timesteps/s, 191.902 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 | 20.626 | 20.626 | 20.626 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072672 | 0.072672 | 0.072672 | 0.0 | 0.35 Output | 6.0534e-05 | 6.0534e-05 | 6.0534e-05 | 0.0 | 0.00 Modify | 0.12346 | 0.12346 | 0.12346 | 0.0 | 0.59 Other | | 0.02142 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21327 ave 21327 max 21327 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: 4.97326e+06 ave 4.97326e+06 max 4.97326e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4973264 Ave neighs/atom = 1243.316 Neighbor list builds = 0 Dangerous builds = 0 116812.459844273 LAMMPS calculation completed ed