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 = 6.3035111 6.3035111 6.3035111 Created orthogonal box = (0 0 0) to (63.035111 63.035111 63.035111) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (63.035111 63.035111 63.035111) create_atoms CPU = 0.002 seconds Initial system volume: 250465.295928465 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_316045643888_002#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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 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) = 4.307 | 4.307 | 4.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -25494.717 -25494.717 -25756.462 -25756.462 253.15 253.15 250465.3 250465.3 1116.2193 1116.2193 1000 -25211.871 -25211.871 -25476.761 -25476.761 256.19154 256.19154 252960.66 252960.66 -94.354993 -94.354993 Loop time of 16.7866 on 1 procs for 1000 steps with 8000 atoms Performance: 5.147 ns/day, 4.663 hours/ns, 59.571 timesteps/s, 476.572 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.448 | 16.448 | 16.448 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036296 | 0.036296 | 0.036296 | 0.0 | 0.22 Output | 0.00021116 | 0.00021116 | 0.00021116 | 0.0 | 0.00 Modify | 0.2671 | 0.2671 | 0.2671 | 0.0 | 1.59 Other | | 0.03468 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.14585946741, Press = -14.6543854334662 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 19 19 19 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -25211.871 -25211.871 -25476.761 -25476.761 256.19154 256.19154 252960.66 252960.66 -94.354993 -94.354993 2000 -25235.412 -25235.412 -25497.582 -25497.582 253.56139 253.56139 252882.89 252882.89 -241.47095 -241.47095 Loop time of 21.3082 on 1 procs for 1000 steps with 8000 atoms Performance: 4.055 ns/day, 5.919 hours/ns, 46.930 timesteps/s, 375.442 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 | 20.992 | 20.992 | 20.992 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030251 | 0.030251 | 0.030251 | 0.0 | 0.14 Output | 8.2085e-05 | 8.2085e-05 | 8.2085e-05 | 0.0 | 0.00 Modify | 0.26301 | 0.26301 | 0.26301 | 0.0 | 1.23 Other | | 0.02323 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 289714 ave 289714 max 289714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289714 Ave neighs/atom = 36.21425 Neighbor list builds = 0 Dangerous builds = 0 252789.066337431 LAMMPS calculation completed