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 = 4.0320825 4.0320825 4.0320825 Created orthogonal box = (0 0 0) to (40.320825 40.320825 40.320825) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.320825 40.320825 40.320825) create_atoms CPU = 0.001 seconds Initial system volume: 65552.3426255506 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_781138671863_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 = 7.5580544 ghost atom cutoff = 7.5580544 binsize = 3.7790272, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13267.791 -13267.791 -13440 -13440 333.15 333.15 65552.343 65552.343 2806.0031 2806.0031 1000 -13090.845 -13090.845 -13263.017 -13263.017 333.07857 333.07857 66573.6 66573.6 923.12113 923.12113 Loop time of 6.51147 on 1 procs for 1000 steps with 4000 atoms Performance: 13.269 ns/day, 1.809 hours/ns, 153.575 timesteps/s, 614.301 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3407 | 6.3407 | 6.3407 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022909 | 0.022909 | 0.022909 | 0.0 | 0.35 Output | 8.6242e-05 | 8.6242e-05 | 8.6242e-05 | 0.0 | 0.00 Modify | 0.13538 | 0.13538 | 0.13538 | 0.0 | 2.08 Other | | 0.01243 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.992140368863, Press = -40.8066000328077 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 = 7.5580544 ghost atom cutoff = 7.5580544 binsize = 3.7790272, bins = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13090.845 -13090.845 -13263.017 -13263.017 333.07857 333.07857 66573.6 66573.6 923.12113 923.12113 2000 -13096.964 -13096.964 -13269.012 -13269.012 332.83878 332.83878 66648.702 66648.702 -248.39581 -248.39581 Loop time of 9.19741 on 1 procs for 1000 steps with 4000 atoms Performance: 9.394 ns/day, 2.555 hours/ns, 108.726 timesteps/s, 434.905 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0235 | 9.0235 | 9.0235 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023358 | 0.023358 | 0.023358 | 0.0 | 0.25 Output | 7.8448e-05 | 7.8448e-05 | 7.8448e-05 | 0.0 | 0.00 Modify | 0.13791 | 0.13791 | 0.13791 | 0.0 | 1.50 Other | | 0.01255 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 426946 ave 426946 max 426946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426946 Ave neighs/atom = 106.7365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.237694549583, Press = -5.4757180593439 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 = 7.5580544 ghost atom cutoff = 7.5580544 binsize = 3.7790272, bins = 11 11 11 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 : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13096.964 -13096.964 -13269.012 -13269.012 332.83878 332.83878 66648.702 66648.702 -248.39581 -248.39581 3000 -13100.497 -13100.497 -13270.022 -13270.022 327.95696 327.95696 66682.855 66682.855 -938.26615 -938.26615 Loop time of 8.82466 on 1 procs for 1000 steps with 4000 atoms Performance: 9.791 ns/day, 2.451 hours/ns, 113.319 timesteps/s, 453.275 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6569 | 8.6569 | 8.6569 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022282 | 0.022282 | 0.022282 | 0.0 | 0.25 Output | 7.4761e-05 | 7.4761e-05 | 7.4761e-05 | 0.0 | 0.00 Modify | 0.13352 | 0.13352 | 0.13352 | 0.0 | 1.51 Other | | 0.01192 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 424744 ave 424744 max 424744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424744 Ave neighs/atom = 106.186 Neighbor list builds = 0 Dangerous builds = 0 66617.9099250829 LAMMPS calculation completed