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 = 4.956558 4.956558 4.956558 Created orthogonal box = (0 0 0) to (49.56558 49.56558 49.56558) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (49.56558 49.56558 49.56558) create_atoms CPU = 0.001 seconds Initial system volume: 121770.075324551 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_534638645497_004#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 = 10.20732 ghost atom cutoff = 10.20732 binsize = 5.10366, 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 -7532.3683 -7532.3683 -7673.5626 -7673.5626 273.15 273.15 121770.08 121770.08 1238.4888 1238.4888 1000 -7385.5379 -7385.5379 -7525.8527 -7525.8527 271.44841 271.44841 123835.57 123835.57 -789.28378 -789.28378 Loop time of 8.56603 on 1 procs for 1000 steps with 4000 atoms Performance: 10.086 ns/day, 2.379 hours/ns, 116.740 timesteps/s, 466.961 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3512 | 8.3512 | 8.3512 | 0.0 | 97.49 Neigh | 0.048873 | 0.048873 | 0.048873 | 0.0 | 0.57 Comm | 0.030195 | 0.030195 | 0.030195 | 0.0 | 0.35 Output | 4.1649e-05 | 4.1649e-05 | 4.1649e-05 | 0.0 | 0.00 Modify | 0.12328 | 0.12328 | 0.12328 | 0.0 | 1.44 Other | | 0.01246 | | | 0.15 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: 560188 ave 560188 max 560188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560188 Ave neighs/atom = 140.047 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.2687772717, Press = -12.9117117717648 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 = 10.20732 ghost atom cutoff = 10.20732 binsize = 5.10366, 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 -7385.5379 -7385.5379 -7525.8527 -7525.8527 271.44841 271.44841 123835.57 123835.57 -789.28378 -789.28378 2000 -7402.4943 -7402.4943 -7545.2509 -7545.2509 276.17222 276.17222 123258.82 123258.82 482.97741 482.97741 Loop time of 8.71159 on 1 procs for 1000 steps with 4000 atoms Performance: 9.918 ns/day, 2.420 hours/ns, 114.790 timesteps/s, 459.159 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5251 | 8.5251 | 8.5251 | 0.0 | 97.86 Neigh | 0.016387 | 0.016387 | 0.016387 | 0.0 | 0.19 Comm | 0.029997 | 0.029997 | 0.029997 | 0.0 | 0.34 Output | 5.9863e-05 | 5.9863e-05 | 5.9863e-05 | 0.0 | 0.00 Modify | 0.12758 | 0.12758 | 0.12758 | 0.0 | 1.46 Other | | 0.01242 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8117 ave 8117 max 8117 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: 560530 ave 560530 max 560530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560530 Ave neighs/atom = 140.1325 Neighbor list builds = 1 Dangerous builds = 0 123580.703718927 LAMMPS calculation completed d