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 = 3.1399999 3.1399999 3.1399999 Created orthogonal box = (0 0 0) to (31.399999 31.399999 31.399999) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.399999 31.399999 31.399999) create_atoms CPU = 0.000 seconds Initial system volume: 30959.1409323212 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_204305659515_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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, 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 -17724.213 -17724.213 -17799.96 -17799.96 293.15 293.15 30959.141 30959.141 2613.3079 2613.3079 1000 -17660.449 -17660.449 -17737.456 -17737.456 298.02249 298.02249 31203.892 31203.892 -157.6149 -157.6149 Loop time of 5.14152 on 1 procs for 1000 steps with 2000 atoms Performance: 16.804 ns/day, 1.428 hours/ns, 194.495 timesteps/s, 388.990 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.046 | 5.046 | 5.046 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017666 | 0.017666 | 0.017666 | 0.0 | 0.34 Output | 5.6215e-05 | 5.6215e-05 | 5.6215e-05 | 0.0 | 0.00 Modify | 0.071417 | 0.071417 | 0.071417 | 0.0 | 1.39 Other | | 0.006352 | | | 0.12 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 = 293.965343701759, Press = 11.0287982837596 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, 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 -17660.449 -17660.449 -17737.456 -17737.456 298.02249 298.02249 31203.892 31203.892 -157.6149 -157.6149 2000 -17665.301 -17665.301 -17740.339 -17740.339 290.40696 290.40696 31175.528 31175.528 2968.4873 2968.4873 Loop time of 4.61761 on 1 procs for 1000 steps with 2000 atoms Performance: 18.711 ns/day, 1.283 hours/ns, 216.562 timesteps/s, 433.125 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 | 4.5379 | 4.5379 | 4.5379 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014246 | 0.014246 | 0.014246 | 0.0 | 0.31 Output | 6.7105e-05 | 6.7105e-05 | 6.7105e-05 | 0.0 | 0.00 Modify | 0.060168 | 0.060168 | 0.060168 | 0.0 | 1.30 Other | | 0.005214 | | | 0.11 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: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 112.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.464927346579, Press = 7.52627783556477 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, 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 -17665.301 -17665.301 -17740.339 -17740.339 290.40696 290.40696 31175.528 31175.528 2968.4873 2968.4873 3000 -17663.594 -17663.594 -17737.521 -17737.521 286.10761 286.10761 31194.645 31194.645 2041.1362 2041.1362 Loop time of 5.11012 on 1 procs for 1000 steps with 2000 atoms Performance: 16.908 ns/day, 1.419 hours/ns, 195.690 timesteps/s, 391.380 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 | 5.0224 | 5.0224 | 5.0224 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015563 | 0.015563 | 0.015563 | 0.0 | 0.30 Output | 3.5847e-05 | 3.5847e-05 | 3.5847e-05 | 0.0 | 0.00 Modify | 0.066282 | 0.066282 | 0.066282 | 0.0 | 1.30 Other | | 0.0058 | | | 0.11 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: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 112.001 Neighbor list builds = 0 Dangerous builds = 0 31208.0536607739 LAMMPS calculation completed 538342533 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, 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 : 3000 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 3000 -17647.974 -17647.974 -17731.722 -17731.722 324.11426 324.11426 31212.851 31212.851 1615.4261 1615.4261 4000 -17644.338 -17644.338 -17731.452 -17731.452 337.14034 337.14034 31225.371 31225.371 -260.41539 -260.41539 Loop time of 4.55016 on 1 procs for 1000 steps with 2000 atoms Performance: 18.988 ns/day, 1.264 hours/ns, 219.773 timesteps/s, 439.545 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 | 4.4689 | 4.4689 | 4.4689 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013915 | 0.013915 | 0.013915 | 0.0 | 0.31 Output | 4.7639e-05 | 4.7639e-05 | 4.7639e-05 | 0.0 | 0.00 Modify | 0.062036 | 0.062036 | 0.062036 | 0.0 | 1.36 Other | | 0.005301 | | | 0.12 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: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 112.003 Neighbor list builds = 0 Dangerous builds = 0 31237.5946333669 LAMMPS calculation completed