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 = 3.5200001 3.5200001 3.5200001 Created orthogonal box = (0 0 0) to (35.200001 35.200001 35.200001) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.200001 35.200001 35.200001) create_atoms CPU = 0.001 seconds Initial system volume: 43614.2103374329 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_776437554506_000#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 = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43614.21 43614.21 4217.4234 4217.4234 1000 -17451.023 -17451.023 -17622.753 -17622.753 332.22253 332.22253 44120.987 44120.987 1478.138 1478.138 Loop time of 6.09818 on 1 procs for 1000 steps with 4000 atoms Performance: 14.168 ns/day, 1.694 hours/ns, 163.983 timesteps/s, 655.933 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8994 | 5.8994 | 5.8994 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027976 | 0.027976 | 0.027976 | 0.0 | 0.46 Output | 0.00018865 | 0.00018865 | 0.00018865 | 0.0 | 0.00 Modify | 0.15677 | 0.15677 | 0.15677 | 0.0 | 2.57 Other | | 0.01386 | | | 0.23 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.156764712962, Press = 119.258991093521 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 = 6.85 ghost atom cutoff = 6.85 binsize = 3.425, 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17451.023 -17451.023 -17622.753 -17622.753 332.22253 332.22253 44120.987 44120.987 1478.138 1478.138 2000 -17447.467 -17447.467 -17617.859 -17617.859 329.63641 329.63641 44178.265 44178.265 -179.7805 -179.7805 Loop time of 7.60094 on 1 procs for 1000 steps with 4000 atoms Performance: 11.367 ns/day, 2.111 hours/ns, 131.563 timesteps/s, 526.251 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 | 7.4417 | 7.4417 | 7.4417 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022043 | 0.022043 | 0.022043 | 0.0 | 0.29 Output | 0.00017697 | 0.00017697 | 0.00017697 | 0.0 | 0.00 Modify | 0.12446 | 0.12446 | 0.12446 | 0.0 | 1.64 Other | | 0.01251 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 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: 534690 ave 534690 max 534690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534690 Ave neighs/atom = 133.6725 Neighbor list builds = 0 Dangerous builds = 0 44163.9058435062 LAMMPS calculation completed d