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 = 2.880978 2.880978 2.880978 Created orthogonal box = (0 0 0) to (28.80978 28.80978 28.80978) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.80978 28.80978 28.80978) create_atoms CPU = 0.000 seconds Initial system volume: 23912.2161128496 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_912636107108_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 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8119.0849 -8119.0849 -8200 -8200 313.15 313.15 23912.216 23912.216 3614.3597 3614.3597 1000 -8032.2168 -8032.2168 -8113.5579 -8113.5579 314.79831 314.79831 24151.733 24151.733 2904.331 2904.331 Loop time of 16.5803 on 1 procs for 1000 steps with 2000 atoms Performance: 5.211 ns/day, 4.606 hours/ns, 60.313 timesteps/s, 120.625 katom-step/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.485 | 16.485 | 16.485 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015394 | 0.015394 | 0.015394 | 0.0 | 0.09 Output | 0.00010017 | 0.00010017 | 0.00010017 | 0.0 | 0.00 Modify | 0.073862 | 0.073862 | 0.073862 | 0.0 | 0.45 Other | | 0.005607 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.844466607932, Press = 147.155155343002 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 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8032.2168 -8032.2168 -8113.5579 -8113.5579 314.79831 314.79831 24151.733 24151.733 2904.331 2904.331 2000 -8032.1615 -8032.1615 -8114.3391 -8114.3391 318.03593 318.03593 24156.143 24156.143 2348.661 2348.661 Loop time of 25.5336 on 1 procs for 1000 steps with 2000 atoms Performance: 3.384 ns/day, 7.093 hours/ns, 39.164 timesteps/s, 78.328 katom-step/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.422 | 25.422 | 25.422 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015778 | 0.015778 | 0.015778 | 0.0 | 0.06 Output | 6.1175e-05 | 6.1175e-05 | 6.1175e-05 | 0.0 | 0.00 Modify | 0.08979 | 0.08979 | 0.08979 | 0.0 | 0.35 Other | | 0.005682 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127916 ave 127916 max 127916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127916 Ave neighs/atom = 63.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.535050011238, Press = 11.136911413178 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 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8032.1615 -8032.1615 -8114.3391 -8114.3391 318.03593 318.03593 24156.143 24156.143 2348.661 2348.661 3000 -8035.8246 -8035.8246 -8116.4989 -8116.4989 312.21791 312.21791 24177.59 24177.59 250.45548 250.45548 Loop time of 32.7333 on 1 procs for 1000 steps with 2000 atoms Performance: 2.640 ns/day, 9.093 hours/ns, 30.550 timesteps/s, 61.100 katom-step/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.59 | 32.59 | 32.59 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046681 | 0.046681 | 0.046681 | 0.0 | 0.14 Output | 5.3831e-05 | 5.3831e-05 | 5.3831e-05 | 0.0 | 0.00 Modify | 0.090892 | 0.090892 | 0.090892 | 0.0 | 0.28 Other | | 0.00582 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965 Neighbor list builds = 0 Dangerous builds = 0 24178.5977051619 LAMMPS calculation completed d