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 = 3.5200135 3.5200135 3.5200135 Created orthogonal box = (0 0 0) to (35.200135 35.200135 35.200135) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.200135 35.200135 35.200135) create_atoms CPU = 0.001 seconds Initial system volume: 43614.7102287345 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_871937946490_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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17655.296 -17655.296 -17796.49 -17796.49 273.15 273.15 43614.71 43614.71 3457.942 3457.942 1000 -17512.581 -17512.581 -17651.767 -17651.767 269.2642 269.2642 43925.964 43925.964 -1329.5135 -1329.5135 Loop time of 13.9774 on 1 procs for 1000 steps with 4000 atoms Performance: 6.181 ns/day, 3.883 hours/ns, 71.544 timesteps/s, 286.175 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 | 13.81 | 13.81 | 13.81 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030066 | 0.030066 | 0.030066 | 0.0 | 0.22 Output | 9.1582e-05 | 9.1582e-05 | 9.1582e-05 | 0.0 | 0.00 Modify | 0.12521 | 0.12521 | 0.12521 | 0.0 | 0.90 Other | | 0.01233 | | | 0.09 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: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.206979621082, Press = -51.3483785429063 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17512.581 -17512.581 -17651.767 -17651.767 269.2642 269.2642 43925.964 43925.964 -1329.5135 -1329.5135 2000 -17510.724 -17510.724 -17649.432 -17649.432 268.33973 268.33973 43879.651 43879.651 506.42326 506.42326 Loop time of 15.2159 on 1 procs for 1000 steps with 4000 atoms Performance: 5.678 ns/day, 4.227 hours/ns, 65.721 timesteps/s, 262.882 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 | 15.042 | 15.042 | 15.042 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030793 | 0.030793 | 0.030793 | 0.0 | 0.20 Output | 0.00011487 | 0.00011487 | 0.00011487 | 0.0 | 0.00 Modify | 0.13032 | 0.13032 | 0.13032 | 0.0 | 0.86 Other | | 0.01273 | | | 0.08 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: 900910 ave 900910 max 900910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900910 Ave neighs/atom = 225.2275 Neighbor list builds = 0 Dangerous builds = 0 43891.3865549856 LAMMPS calculation completed