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 = 3.1652 3.1652 3.1652 Created orthogonal box = (0 0 0) to (31.652 31.652 31.652) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.652 31.652 31.652) create_atoms CPU = 0.000 seconds Initial system volume: 31710.5267950368 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_737567242631_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17724.257 -17724.257 -17800.005 -17800.005 293.15 293.15 31710.527 31710.527 2551.4217 2551.4217 1000 -17641.474 -17641.474 -17719.933 -17719.933 303.64584 303.64584 31755.681 31755.681 2585.9149 2585.9149 Loop time of 4.2133 on 1 procs for 1000 steps with 2000 atoms Performance: 20.507 ns/day, 1.170 hours/ns, 237.344 timesteps/s, 474.688 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 | 4.125 | 4.125 | 4.125 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015606 | 0.015606 | 0.015606 | 0.0 | 0.37 Output | 4.8972e-05 | 4.8972e-05 | 4.8972e-05 | 0.0 | 0.00 Modify | 0.066538 | 0.066538 | 0.066538 | 0.0 | 1.58 Other | | 0.006153 | | | 0.15 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.760160325662, Press = 73.5640315327921 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17641.474 -17641.474 -17719.933 -17719.933 303.64584 303.64584 31755.681 31755.681 2585.9149 2585.9149 2000 -17641.231 -17641.231 -17718.683 -17718.683 299.74711 299.74711 31754.3 31754.3 2728.3528 2728.3528 Loop time of 4.322 on 1 procs for 1000 steps with 2000 atoms Performance: 19.991 ns/day, 1.201 hours/ns, 231.374 timesteps/s, 462.749 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2347 | 4.2347 | 4.2347 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015167 | 0.015167 | 0.015167 | 0.0 | 0.35 Output | 4.9954e-05 | 4.9954e-05 | 4.9954e-05 | 0.0 | 0.00 Modify | 0.066261 | 0.066261 | 0.066261 | 0.0 | 1.53 Other | | 0.005862 | | | 0.14 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: 223978 ave 223978 max 223978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223978 Ave neighs/atom = 111.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.270891232406, Press = 7.27635611950896 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17641.231 -17641.231 -17718.683 -17718.683 299.74711 299.74711 31754.3 31754.3 2728.3528 2728.3528 3000 -17649.773 -17649.773 -17724.926 -17724.926 290.84803 290.84803 31765.912 31765.912 190.22331 190.22331 Loop time of 4.41825 on 1 procs for 1000 steps with 2000 atoms Performance: 19.555 ns/day, 1.227 hours/ns, 226.334 timesteps/s, 452.668 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 | 4.3294 | 4.3294 | 4.3294 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015387 | 0.015387 | 0.015387 | 0.0 | 0.35 Output | 6.0734e-05 | 6.0734e-05 | 6.0734e-05 | 0.0 | 0.00 Modify | 0.067319 | 0.067319 | 0.067319 | 0.0 | 1.52 Other | | 0.006046 | | | 0.14 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: 223972 ave 223972 max 223972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223972 Ave neighs/atom = 111.986 Neighbor list builds = 0 Dangerous builds = 0 31774.6363910505 LAMMPS calculation completed ed