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 = 3.1648492 3.1648492 3.1648492 Created orthogonal box = (0 0 0) to (31.648492 31.648492 31.648492) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.648492 31.648492 31.648492) create_atoms CPU = 0.000 seconds Initial system volume: 31699.9868722234 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_524392058194_006#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 = 8.1287045 ghost atom cutoff = 8.1287045 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 31699.987 31699.987 2900.5178 2900.5178 1000 -17340.154 -17340.154 -17426.14 -17426.14 332.77346 332.77346 31865.969 31865.969 -2881.444 -2881.444 Loop time of 5.78842 on 1 procs for 1000 steps with 2000 atoms Performance: 14.926 ns/day, 1.608 hours/ns, 172.759 timesteps/s, 345.518 katom-step/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5851 | 5.5851 | 5.5851 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057136 | 0.057136 | 0.057136 | 0.0 | 0.99 Output | 0.00018596 | 0.00018596 | 0.00018596 | 0.0 | 0.00 Modify | 0.11146 | 0.11146 | 0.11146 | 0.0 | 1.93 Other | | 0.03449 | | | 0.60 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 = 331.73310796437, Press = 19.7873327432447 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 = 8.1287045 ghost atom cutoff = 8.1287045 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 -17426.14 -17426.14 332.77346 332.77346 31865.969 31865.969 -2881.444 -2881.444 2000 -17344.062 -17344.062 -17429.313 -17429.313 329.93132 329.93132 31801.212 31801.212 2552.7466 2552.7466 Loop time of 7.01328 on 1 procs for 1000 steps with 2000 atoms Performance: 12.319 ns/day, 1.948 hours/ns, 142.587 timesteps/s, 285.173 katom-step/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7755 | 6.7755 | 6.7755 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045807 | 0.045807 | 0.045807 | 0.0 | 0.65 Output | 0.0001206 | 0.0001206 | 0.0001206 | 0.0 | 0.00 Modify | 0.15504 | 0.15504 | 0.15504 | 0.0 | 2.21 Other | | 0.03678 | | | 0.52 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: 275930 ave 275930 max 275930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275930 Ave neighs/atom = 137.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.405190508432, Press = 12.8164302924316 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 = 8.1287045 ghost atom cutoff = 8.1287045 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 -17344.062 -17344.062 -17429.313 -17429.313 329.93132 329.93132 31801.212 31801.212 2552.7466 2552.7466 3000 -17347.644 -17347.644 -17433.558 -17433.558 332.49483 332.49483 31834.832 31834.832 -965.3492 -965.3492 Loop time of 5.16053 on 1 procs for 1000 steps with 2000 atoms Performance: 16.742 ns/day, 1.433 hours/ns, 193.779 timesteps/s, 387.557 katom-step/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0162 | 5.0162 | 5.0162 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030105 | 0.030105 | 0.030105 | 0.0 | 0.58 Output | 8.2615e-05 | 8.2615e-05 | 8.2615e-05 | 0.0 | 0.00 Modify | 0.10195 | 0.10195 | 0.10195 | 0.0 | 1.98 Other | | 0.01214 | | | 0.24 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: 276916 ave 276916 max 276916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276916 Ave neighs/atom = 138.458 Neighbor list builds = 0 Dangerous builds = 0 31825.2618553107 LAMMPS calculation completed d