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 = 3.4522535 3.4522535 3.4522535 Created orthogonal box = (0 0 0) to (34.522535 34.522535 34.522535) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (34.522535 34.522535 34.522535) create_atoms CPU = 0.001 seconds Initial system volume: 41144.1430241516 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_557492625287_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3208.5132 -3208.5132 -3294.5961 -3294.5961 333.15 333.15 41144.143 41144.143 2234.7503 2234.7503 1000 -3118.9095 -3118.9095 -3204.1433 -3204.1433 329.8638 329.8638 43177.18 43177.18 -103.53239 -103.53239 Loop time of 23.8001 on 1 procs for 1000 steps with 2000 atoms Performance: 3.630 ns/day, 6.611 hours/ns, 42.017 timesteps/s, 84.033 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.57 | 23.57 | 23.57 | 0.0 | 99.03 Neigh | 0.12317 | 0.12317 | 0.12317 | 0.0 | 0.52 Comm | 0.02045 | 0.02045 | 0.02045 | 0.0 | 0.09 Output | 0.00010436 | 0.00010436 | 0.00010436 | 0.0 | 0.00 Modify | 0.073315 | 0.073315 | 0.073315 | 0.0 | 0.31 Other | | 0.01292 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 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: 119156 ave 119156 max 119156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119156 Ave neighs/atom = 59.578 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 330.036733413561, Press = -25.4324077395233 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3118.9095 -3118.9095 -3204.1433 -3204.1433 329.8638 329.8638 43177.18 43177.18 -103.53239 -103.53239 2000 -3120.8812 -3120.8812 -3204.3872 -3204.3872 323.17674 323.17674 43272.002 43272.002 -352.6659 -352.6659 Loop time of 23.6025 on 1 procs for 1000 steps with 2000 atoms Performance: 3.661 ns/day, 6.556 hours/ns, 42.368 timesteps/s, 84.737 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.396 | 23.396 | 23.396 | 0.0 | 99.12 Neigh | 0.12312 | 0.12312 | 0.12312 | 0.0 | 0.52 Comm | 0.013708 | 0.013708 | 0.013708 | 0.0 | 0.06 Output | 6.5543e-05 | 6.5543e-05 | 6.5543e-05 | 0.0 | 0.00 Modify | 0.06382 | 0.06382 | 0.06382 | 0.0 | 0.27 Other | | 0.005861 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3145 ave 3145 max 3145 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: 119228 ave 119228 max 119228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119228 Ave neighs/atom = 59.614 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 333.313491158234, Press = -5.85279309661072 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, 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) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3120.8812 -3120.8812 -3204.3872 -3204.3872 323.17674 323.17674 43272.002 43272.002 -352.6659 -352.6659 3000 -3118.1643 -3118.1643 -3204.0606 -3204.0606 332.42756 332.42756 43034.481 43034.481 386.73184 386.73184 Loop time of 23.1745 on 1 procs for 1000 steps with 2000 atoms Performance: 3.728 ns/day, 6.437 hours/ns, 43.151 timesteps/s, 86.302 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.969 | 22.969 | 22.969 | 0.0 | 99.11 Neigh | 0.12612 | 0.12612 | 0.12612 | 0.0 | 0.54 Comm | 0.013004 | 0.013004 | 0.013004 | 0.0 | 0.06 Output | 0.00010453 | 0.00010453 | 0.00010453 | 0.0 | 0.00 Modify | 0.061066 | 0.061066 | 0.061066 | 0.0 | 0.26 Other | | 0.00518 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3166 ave 3166 max 3166 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: 119264 ave 119264 max 119264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119264 Ave neighs/atom = 59.632 Neighbor list builds = 27 Dangerous builds = 0 43147.7093143294 LAMMPS calculation completed