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_621445647666_001#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 = 9.8925 ghost atom cutoff = 9.8925 binsize = 4.94625, bins = 7 7 7 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) = 5.424 | 5.424 | 5.424 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 2900.5369 2900.5369 1000 -17340.154 -17340.154 -17426.141 -17426.141 332.77493 332.77493 31865.748 31865.748 -2860.4264 -2860.4264 Loop time of 9.84291 on 1 procs for 1000 steps with 2000 atoms Performance: 8.778 ns/day, 2.734 hours/ns, 101.596 timesteps/s, 203.192 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 | 9.7108 | 9.7108 | 9.7108 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035709 | 0.035709 | 0.035709 | 0.0 | 0.36 Output | 6.0804e-05 | 6.0804e-05 | 6.0804e-05 | 0.0 | 0.00 Modify | 0.086729 | 0.086729 | 0.086729 | 0.0 | 0.88 Other | | 0.009654 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516000 ave 516000 max 516000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516000 Ave neighs/atom = 258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.732488576472, Press = 19.7767865041864 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 = 9.8925 ghost atom cutoff = 9.8925 binsize = 4.94625, bins = 7 7 7 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) = 5.426 | 5.426 | 5.426 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 -2860.4264 -2860.4264 2000 -17344.055 -17344.055 -17429.312 -17429.312 329.95568 329.95568 31800.398 31800.398 2630.3646 2630.3646 Loop time of 10.5059 on 1 procs for 1000 steps with 2000 atoms Performance: 8.224 ns/day, 2.918 hours/ns, 95.185 timesteps/s, 190.370 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 | 10.371 | 10.371 | 10.371 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03615 | 0.03615 | 0.03615 | 0.0 | 0.34 Output | 3.684e-05 | 3.684e-05 | 3.684e-05 | 0.0 | 0.00 Modify | 0.089549 | 0.089549 | 0.089549 | 0.0 | 0.85 Other | | 0.009638 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517572 ave 517572 max 517572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517572 Ave neighs/atom = 258.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.404906652266, Press = 12.9722183031964 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 = 9.8925 ghost atom cutoff = 9.8925 binsize = 4.94625, bins = 7 7 7 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) = 5.426 | 5.426 | 5.426 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17344.055 -17344.055 -17429.312 -17429.312 329.95568 329.95568 31800.398 31800.398 2630.3646 2630.3646 3000 -17348.034 -17348.034 -17434.389 -17434.389 334.20041 334.20041 31833.642 31833.642 -938.99019 -938.99019 Loop time of 10.6287 on 1 procs for 1000 steps with 2000 atoms Performance: 8.129 ns/day, 2.952 hours/ns, 94.085 timesteps/s, 188.170 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 | 10.495 | 10.495 | 10.495 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035711 | 0.035711 | 0.035711 | 0.0 | 0.34 Output | 3.8302e-05 | 3.8302e-05 | 3.8302e-05 | 0.0 | 0.00 Modify | 0.088239 | 0.088239 | 0.088239 | 0.0 | 0.83 Other | | 0.009545 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 518082 ave 518082 max 518082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518082 Ave neighs/atom = 259.041 Neighbor list builds = 0 Dangerous builds = 0 31825.2755118254 LAMMPS calculation completed d