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 = 4.0896425 4.0896425 4.0896425 Created orthogonal box = (0 0 0) to (40.896425 40.896425 40.896425) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.896425 40.896425 40.896425) create_atoms CPU = 0.000 seconds Initial system volume: 68399.9916688615 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_318213562153_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 = 8.4662927 ghost atom cutoff = 8.4662927 binsize = 4.2331463, bins = 10 10 10 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11238.128 -11238.128 -11399.998 -11399.998 313.15 313.15 68399.992 68399.992 2527.7744 2527.7744 1000 -11069.017 -11069.017 -11231.543 -11231.543 314.41765 314.41765 70032.7 70032.7 -926.76551 -926.76551 Loop time of 9.3726 on 1 procs for 1000 steps with 4000 atoms Performance: 9.218 ns/day, 2.603 hours/ns, 106.694 timesteps/s, 426.776 katom-step/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1545 | 9.1545 | 9.1545 | 0.0 | 97.67 Neigh | 0.031413 | 0.031413 | 0.031413 | 0.0 | 0.34 Comm | 0.029817 | 0.029817 | 0.029817 | 0.0 | 0.32 Output | 9.8326e-05 | 9.8326e-05 | 9.8326e-05 | 0.0 | 0.00 Modify | 0.11858 | 0.11858 | 0.11858 | 0.0 | 1.27 Other | | 0.03822 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8119 ave 8119 max 8119 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: 564616 ave 564616 max 564616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564616 Ave neighs/atom = 141.154 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 312.021917273019, Press = -90.9120680673697 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 = 8.4662927 ghost atom cutoff = 8.4662927 binsize = 4.2331463, bins = 10 10 10 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11069.017 -11069.017 -11231.543 -11231.543 314.41765 314.41765 70032.7 70032.7 -926.76551 -926.76551 2000 -11069.626 -11069.626 -11233.631 -11233.631 317.28014 317.28014 69955.249 69955.249 -137.9548 -137.9548 Loop time of 9.21726 on 1 procs for 1000 steps with 4000 atoms Performance: 9.374 ns/day, 2.560 hours/ns, 108.492 timesteps/s, 433.969 katom-step/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0434 | 9.0434 | 9.0434 | 0.0 | 98.11 Neigh | 0.015175 | 0.015175 | 0.015175 | 0.0 | 0.16 Comm | 0.028254 | 0.028254 | 0.028254 | 0.0 | 0.31 Output | 4.9283e-05 | 4.9283e-05 | 4.9283e-05 | 0.0 | 0.00 Modify | 0.1188 | 0.1188 | 0.1188 | 0.0 | 1.29 Other | | 0.01157 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8133 ave 8133 max 8133 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: 563050 ave 563050 max 563050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563050 Ave neighs/atom = 140.7625 Neighbor list builds = 1 Dangerous builds = 0 69976.1223952363 LAMMPS calculation completed