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 = 3.1648495 3.1648495 3.1648495 Created orthogonal box = (0 0 0) to (31.648495 31.648495 31.648495) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.648495 31.648495 31.648495) create_atoms CPU = 0.000 seconds Initial system volume: 31699.9931408946 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_914556822329_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 = 8.1287046 ghost atom cutoff = 8.1287046 binsize = 4.0643523, bins = 8 8 8 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17433.905 -17433.905 -17519.988 -17519.988 333.15 333.15 31699.993 31699.993 2900.5356 2900.5356 1000 -17340.154 -17340.154 -17426.141 -17426.141 332.77493 332.77493 31865.748 31865.748 -2860.3779 -2860.3779 Loop time of 4.29988 on 1 procs for 1000 steps with 2000 atoms Performance: 20.094 ns/day, 1.194 hours/ns, 232.564 timesteps/s, 465.129 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 | 4.2052 | 4.2052 | 4.2052 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020402 | 0.020402 | 0.020402 | 0.0 | 0.47 Output | 0.00010004 | 0.00010004 | 0.00010004 | 0.0 | 0.00 Modify | 0.066942 | 0.066942 | 0.066942 | 0.0 | 1.56 Other | | 0.007223 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.732488595339, Press = 19.7777701693363 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 = 8.1287046 ghost atom cutoff = 8.1287046 binsize = 4.0643523, bins = 8 8 8 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17340.154 -17340.154 -17426.141 -17426.141 332.77493 332.77493 31865.748 31865.748 -2860.3779 -2860.3779 2000 -17344.054 -17344.054 -17429.312 -17429.312 329.95665 329.95665 31800.395 31800.395 2630.6445 2630.6445 Loop time of 5.08607 on 1 procs for 1000 steps with 2000 atoms Performance: 16.988 ns/day, 1.413 hours/ns, 196.616 timesteps/s, 393.231 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 | 4.9895 | 4.9895 | 4.9895 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020672 | 0.020672 | 0.020672 | 0.0 | 0.41 Output | 5.0234e-05 | 5.0234e-05 | 5.0234e-05 | 0.0 | 0.00 Modify | 0.068899 | 0.068899 | 0.068899 | 0.0 | 1.35 Other | | 0.006925 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 275934 ave 275934 max 275934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275934 Ave neighs/atom = 137.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.404915126515, Press = 12.9728497469867 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 = 8.1287046 ghost atom cutoff = 8.1287046 binsize = 4.0643523, bins = 8 8 8 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17344.054 -17344.054 -17429.312 -17429.312 329.95665 329.95665 31800.395 31800.395 2630.6445 2630.6445 3000 -17348.034 -17348.034 -17434.388 -17434.388 334.19899 334.19899 31833.644 31833.644 -938.98337 -938.98337 Loop time of 5.1159 on 1 procs for 1000 steps with 2000 atoms Performance: 16.889 ns/day, 1.421 hours/ns, 195.469 timesteps/s, 390.938 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 | 5.0227 | 5.0227 | 5.0227 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019852 | 0.019852 | 0.019852 | 0.0 | 0.39 Output | 5.3751e-05 | 5.3751e-05 | 5.3751e-05 | 0.0 | 0.00 Modify | 0.066585 | 0.066585 | 0.066585 | 0.0 | 1.30 Other | | 0.006736 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 276924 ave 276924 max 276924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276924 Ave neighs/atom = 138.462 Neighbor list builds = 0 Dangerous builds = 0 31825.275608872 LAMMPS calculation completed ed