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 = 4.9497475 4.9497475 4.9497475 Created orthogonal box = (0 0 0) to (49.497475 49.497475 49.497475) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (49.497475 49.497475 49.497475) create_atoms CPU = 0.001 seconds Initial system volume: 121268.812771005 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_162736908871_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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 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) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8029.1439 -8029.1439 -8160 -8160 253.15 253.15 121268.81 121268.81 1152.5618 1152.5618 1000 -7903.9824 -7903.9824 -8037.6674 -8037.6674 258.6226 258.6226 123545.1 123545.1 357.53037 357.53037 Loop time of 46.9902 on 1 procs for 1000 steps with 4000 atoms Performance: 1.839 ns/day, 13.053 hours/ns, 21.281 timesteps/s, 85.124 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 | 46.804 | 46.804 | 46.804 | 0.0 | 99.60 Neigh | 0.032751 | 0.032751 | 0.032751 | 0.0 | 0.07 Comm | 0.020483 | 0.020483 | 0.020483 | 0.0 | 0.04 Output | 8.3306e-05 | 8.3306e-05 | 8.3306e-05 | 0.0 | 0.00 Modify | 0.12183 | 0.12183 | 0.12183 | 0.0 | 0.26 Other | | 0.01144 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4991 ave 4991 max 4991 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: 219762 ave 219762 max 219762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219762 Ave neighs/atom = 54.9405 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.783614512132, Press = -17.4481765124681 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 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) = 4.23 | 4.23 | 4.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7903.9824 -7903.9824 -8037.6674 -8037.6674 258.6226 258.6226 123545.1 123545.1 357.53037 357.53037 2000 -7895.9428 -7895.9428 -8028.1838 -8028.1838 255.82913 255.82913 123828.09 123828.09 34.155219 34.155219 Loop time of 49.3103 on 1 procs for 1000 steps with 4000 atoms Performance: 1.752 ns/day, 13.697 hours/ns, 20.280 timesteps/s, 81.119 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 | 49.128 | 49.128 | 49.128 | 0.0 | 99.63 Neigh | 0.032013 | 0.032013 | 0.032013 | 0.0 | 0.06 Comm | 0.019228 | 0.019228 | 0.019228 | 0.0 | 0.04 Output | 7.6344e-05 | 7.6344e-05 | 7.6344e-05 | 0.0 | 0.00 Modify | 0.12123 | 0.12123 | 0.12123 | 0.0 | 0.25 Other | | 0.01015 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4877 ave 4877 max 4877 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: 218776 ave 218776 max 218776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218776 Ave neighs/atom = 54.694 Neighbor list builds = 4 Dangerous builds = 0 123847.479605948 LAMMPS calculation completed d